WorldWideScience

Sample records for charge transport

  1. Fractional lattice charge transport

    Science.gov (United States)

    Flach, Sergej; Khomeriki, Ramaz

    2017-01-01

    We consider the dynamics of noninteracting quantum particles on a square lattice in the presence of a magnetic flux α and a dc electric field E oriented along the lattice diagonal. In general, the adiabatic dynamics will be characterized by Bloch oscillations in the electrical field direction and dispersive ballistic transport in the perpendicular direction. For rational values of α and a corresponding discrete set of values of E(α) vanishing gaps in the spectrum induce a fractionalization of the charge in the perpendicular direction - while left movers are still performing dispersive ballistic transport, the complementary fraction of right movers is propagating in a dispersionless relativistic manner in the opposite direction. Generalizations and the possible probing of the effect with atomic Bose-Einstein condensates and photonic networks are discussed. Zak phase of respective band associated with gap closing regime has been computed and it is found converging to π/2 value. PMID:28102302

  2. Charge transport in polymeric transistors

    Directory of Open Access Journals (Sweden)

    Alberto Salleo

    2007-03-01

    Full Text Available Polymeric semiconductors have attracted much attention because of their possible use as active materials in printed electronics. Thin-film transistors (TFTs are a convenient tool for studying charge-transport physics in conjugated polymers. Two families of materials are reviewed here: fluorene copolymers and polythiophenes. Because charge transport is highly anisotropic in molecular conductors, the electrical properties of conjugated polymers are strongly dependent on microstructure. Molecular weight, polydispersity, and regioregularity all affect morphology and charge-transport in these materials. Charge transport models based on microstructure are instrumental in identifying the electrical bottlenecks in these materials.

  3. Charge transport in amorphous oligothiophenes

    Energy Technology Data Exchange (ETDEWEB)

    Schrader, Manuel; Baumeier, Bjoern; Andrienko, Denis [Max-Planck-Institute for Polymer Research, Ackermannweg 10, 55128 Mainz (Germany); Elschner, Chris; Riede, Moritz; Leo, Karl [TU Dresden, Institute of Applied Photophysics, Mommsenstr. 13, 01062 Dresden (Germany)

    2011-07-01

    Organic semiconducting materials are needed for emerging devices such as photovoltaic solar cells. In this work we combine first principle calculations, molecular dynamics and kinetic Monte Carlo simulations to study charge transport in dicyanovinyl oligothiophenes of different lengths. Poole-Frenkel behavior of the charge carrier mobility is rationalized based on electrostatic and conformational disorder.

  4. Microscopic Charge Density Wave Transport

    NARCIS (Netherlands)

    Slot, Erwin

    2005-01-01

    This thesis describes the work performed on crystals with a phase transition to a Charge-Density Wave (CDW). The electrical transport properties change when crystal sizes are smaller than characteristic length scales for CDWs, typically 1 micrometer. In contrast to metals, semiconductors and superco

  5. Charge Transport in one dimension

    CERN Document Server

    Holcombe, S R

    2010-01-01

    We consider charge transport in nanopores where the dielectric constant inside the nanopore is much greater than in the surrounding material, so that the flux of the electric fields due to the charges is almost entirely confined to the nanopore. That means that we may model the electric fields due to charge densities in the nanopore in terms of average properties across the nanopore as solutions of one dimensional Poisson equations. We develop basic equations for an M component system using equations of continuity to relate concentrations to currents, and flux equations relating currents to concentration gradients and conductivities. We then derive simplified scaled versions of the equations. We develop exact solutions for the one component case in a variety of boundary conditions using a Hopf-Cole transformation, Fourier series, and periodic solutions of the Burgers equation. These are compared with a simpler model in which the scaled diffusivity is zero so that all charge motion is driven by the electric fi...

  6. Charge transport in organic crystals

    Energy Technology Data Exchange (ETDEWEB)

    Ortmann, Frank

    2009-07-01

    The understanding of charge transport is one of the central goals in the research on semiconducting crystals. For organic crystals this is particularly complicated due to the strength of the electron-phonon interaction which requires the description of a seamless transition between the limiting cases of a coherent band-transport mechanism and incoherent hopping. In this thesis, charge transport phenomena in organic crystals are studied by theoretical means. A theory for charge transport in organic crystals is developed which covers the whole temperature range from low T, where it reproduces an expression from the Boltzmann equation for band transport, via elevated T, where it generalizes Holstein's small-polaron theory to finite bandwidths, up to high T, for which a temperature dependence equal to Marcus' electron-transfer theory is obtained. Thereby, coherent band transport and thermally induced hopping are treated on equal footing while simultaneously treating the electron-phonon interaction non-perturbatively. By avoiding the approximation of narrow polaron bands the theory allows for the description of large and small polarons and serves as a starting point for computational studies. The theoretical description is completed by using ab initio material parameters for the selected crystals under study. These material parameters are taken from density functional theory calculations for durene, naphthalene, and guanine crystals. Besides the analysis of the transport mechanism, special focus is put on the study of the relationship between mobility anisotropy and structure of the crystals. This study is supported by a 3D-visualization method for the transport channels in such crystals which has been derived in this thesis. (orig.)

  7. DNA charge transport: Moving beyond 1D

    Science.gov (United States)

    Zhang, Yuqi; Zhang, William B.; Liu, Chaoren; Zhang, Peng; Balaeff, Alexander; Beratan, David N.

    2016-10-01

    Charge transport across novel DNA junctions has been studied for several decades. From early attempts to move charge across DNA double crossover junctions to recent studies on DNA three-way junctions and G4 motifs, it is becoming clear that efficient cross-junction charge migration requires strong base-to-base electronic coupling at the junction, facilitated by favorable pi-stacking. We review recent progress toward the goal of manipulating and controlling charge transport through DNA junctions.

  8. Charge transport in nanoscale junctions.

    Science.gov (United States)

    Albrecht, Tim; Kornyshev, Alexei; Bjørnholm, Thomas

    2008-09-03

    Understanding the fundamentals of nanoscale charge transfer is pivotal for designing future nano-electronic devices. Such devices could be based on individual or groups of molecular bridges, nanotubes, nanoparticles, biomolecules and other 'active' components, mimicking wire, diode and transistor functions. These have operated in various environments including vacuum, air and condensed matter, in two- or three-electrode configurations, at ultra-low and room temperatures. Interest in charge transport in ultra-small device components has a long history and can be dated back to Aviram and Ratner's letter in 1974 (Chem. Phys. Lett. 29 277-83). So why is there a necessity for a special issue on this subject? The area has reached some degree of maturity, and even subtle geometric effects in the nanojunction and noise features can now be resolved and rationalized based on existing theoretical concepts. One purpose of this special issue is thus to showcase various aspects of nanoscale and single-molecule charge transport from experimental and theoretical perspectives. The main principles have 'crystallized' in our minds, but there is still a long way to go before true single-molecule electronics can be implemented. Major obstacles include the stability of electronic nanojunctions, reliable operation at room temperature, speed of operation and, last but not least, integration into large networks. A gradual transition from traditional silicon-based electronics to devices involving a single (or a few) molecule(s) therefore appears to be more viable from technologic and economic perspectives than a 'quantum leap'. As research in this area progresses, new applications emerge, e.g. with a view to characterizing interfacial charge transfer at the single-molecule level in general. For example, electrochemical experiments with individual enzyme molecules demonstrate that catalytic processes can be studied with nanometre resolution, offering a route towards optimizing biosensors at

  9. Charge and spin transport in mesoscopic superconductors

    Directory of Open Access Journals (Sweden)

    M. J. Wolf

    2014-02-01

    Full Text Available Background: Non-equilibrium charge transport in superconductors has been investigated intensely in the 1970s and 1980s, mostly in the vicinity of the critical temperature. Much less attention has been paid to low temperatures and the role of the quasiparticle spin.Results: We report here on nonlocal transport in superconductor hybrid structures at very low temperatures. By comparing the nonlocal conductance obtained by using ferromagnetic and normal-metal detectors, we discriminate charge and spin degrees of freedom. We observe spin injection and long-range transport of pure, chargeless spin currents in the regime of large Zeeman splitting. We elucidate charge and spin transport by comparison to theoretical models.Conclusion: The observed long-range chargeless spin transport opens a new path to manipulate and utilize the quasiparticle spin in superconductor nanostructures.

  10. Charge-transport model for conducting polymers

    Science.gov (United States)

    Dongmin Kang, Stephen; Jeffrey Snyder, G.

    2016-11-01

    The growing technological importance of conducting polymers makes the fundamental understanding of their charge transport extremely important for materials and process design. Various hopping and mobility edge transport mechanisms have been proposed, but their experimental verification is limited to poor conductors. Now that advanced organic and polymer semiconductors have shown high conductivity approaching that of metals, the transport mechanism should be discernible by modelling the transport like a semiconductor with a transport edge and a transport parameter s. Here we analyse the electrical conductivity and Seebeck coefficient together and determine that most polymers (except possibly PEDOT:tosylate) have s = 3 and thermally activated conductivity, whereas s = 1 and itinerant conductivity is typically found in crystalline semiconductors and metals. The different transport in polymers may result from the percolation of charge carriers from conducting ordered regions through poorly conducting disordered regions, consistent with what has been expected from structural studies.

  11. Charge-transport simulations in organic semiconductors

    Energy Technology Data Exchange (ETDEWEB)

    May, Falk

    2012-07-06

    In this thesis we have extended the methods for microscopic charge-transport simulations for organic semiconductors, where weak intermolecular interactions lead to spatially localized charge carriers, and the charge transport occurs as an activated hopping process between diabatic states. In addition to weak electronic couplings between these states, different electrostatic environments in the organic material lead to a broadening of the density of states for the charge energies which limits carrier mobilities. The contributions to the method development include (i) the derivation of a bimolecular charge-transfer rate, (ii) the efficient evaluation of intermolecular (outer-sphere) reorganization energies, (iii) the investigation of effects of conformational disorder on intramolecular reorganization energies or internal site energies and (iv) the inclusion of self-consistent polarization interactions for calculation of charge energies. These methods were applied to study charge transport in amorphous phases of small molecules used in the emission layer of organic light emitting diodes (OLED). When bulky substituents are attached to an aromatic core in order to adjust energy levels or prevent crystallization, a small amount of delocalization of the frontier orbital to the substituents can increase electronic couplings between neighboring molecules. This leads to improved charge-transfer rates and, hence, larger charge-mobility. We therefore suggest using the mesomeric effect (as opposed to the inductive effect) when attaching substituents to aromatic cores, which is necessary for example in deep blue OLEDs, where the energy levels of a host molecule have to be adjusted to those of the emitter. Furthermore, the energy landscape for charges in an amorphous phase cannot be predicted by mesoscopic models because they approximate the realistic morphology by a lattice and represent molecular charge distributions in a multipole expansion. The microscopic approach shows that

  12. Modeling charge transport in organic photovoltaic materials.

    Science.gov (United States)

    Nelson, Jenny; Kwiatkowski, Joe J; Kirkpatrick, James; Frost, Jarvist M

    2009-11-17

    The performance of an organic photovoltaic cell depends critically on the mobility of charge carriers within the constituent molecular semiconductor materials. However, a complex combination of phenomena that span a range of length and time scales control charge transport in disordered organic semiconductors. As a result, it is difficult to rationalize charge transport properties in terms of material parameters. Until now, efforts to improve charge mobilities in molecular semiconductors have proceeded largely by trial and error rather than through systematic design. However, recent developments have enabled the first predictive simulation studies of charge transport in disordered organic semiconductors. This Account describes a set of computational methods, specifically molecular modeling methods, to simulate molecular packing, quantum chemical calculations of charge transfer rates, and Monte Carlo simulations of charge transport. Using case studies, we show how this combination of methods can reproduce experimental mobilities with few or no fitting parameters. Although currently applied to material systems of high symmetry or well-defined structure, further developments of this approach could address more complex systems such anisotropic or multicomponent solids and conjugated polymers. Even with an approximate treatment of packing disorder, these computational methods simulate experimental mobilities within an order of magnitude at high electric fields. We can both reproduce the relative values of electron and hole mobility in a conjugated small molecule and rationalize those values based on the symmetry of frontier orbitals. Using fully atomistic molecular dynamics simulations of molecular packing, we can quantitatively replicate vertical charge transport along stacks of discotic liquid crystals which vary only in the structure of their side chains. We can reproduce the trends in mobility with molecular weight for self-organizing polymers using a cheap, coarse

  13. Macroscopic spin and charge transport theory

    Institute of Scientific and Technical Information of China (English)

    Li Da-Fang; Shi Jun-Ren

    2009-01-01

    According to the general principle of non-equilibrium thermodynamics, we propose a set of macroscopic transport equations for the spin transport and the charge transport. In particular, the spin torque is introduced as a generalized 'current density' to describe the phenomena associated with the spin non-conservation in a unified framework. The Einstein relations and the Onsager relations between different transport phenomena are established. Specifically, the spin transport properties of the isotropic non-magnetic and the isotropic magnetic two-dimensional electron gases are fully described by using this theory, in which only the macroscopic-spin-related transport phenomena allowed by the symmetry of the system are taken into account.

  14. Simulation of charge transport in organic semiconductors

    NARCIS (Netherlands)

    van der Kaap, Niels

    2016-01-01

    Plastic electronic devices can be used to emit light, or can convert sunlight into electricity. Charge transport in plastic electronic devices is described by thermally activated hopping of electrons between sites with varying energy levels. Since the hopping mechanism is hard to describe analytical

  15. The charge transport in polymeric gel electrolytes

    CERN Document Server

    Reiche, A

    2001-01-01

    The aim of the present thesis consisted in the study of the charge transport in gel electrolytes, which were obtained by photopolymerization of oligo(ethylene glycol) sub n -dimethacrylates with n=3, 9, and 23, and the survey of structure and property relations for the optimization of the electrolyte composition. The pressure dependence of the electric conductivity was measured. (HSI)

  16. Simulations of charge transport in organic compounds

    Energy Technology Data Exchange (ETDEWEB)

    Vehoff, Thorsten

    2010-05-05

    We study the charge transport properties of organic liquid crystals, i.e. hexabenzocoronene and carbazole macrocycle, and single crystals, i.e. rubrene, indolocarbazole and benzothiophene derivatives (BTBT, BBBT). The aim is to find structure-property relationships linking the chemical structure as well as the morphology with the bulk charge carrier mobility of the compounds. To this end, molecular dynamics (MD) simulations are performed yielding realistic equilibrated morphologies. Partial charges and molecular orbitals are calculated based on single molecules in vacuum using quantum chemical methods. The molecular orbitals are then mapped onto the molecular positions and orientations, which allows calculation of the transfer integrals between nearest neighbors using the molecular orbital overlap method. Thus we obtain realistic transfer integral distributions and their autocorrelations. In case of organic crystals the differences between two descriptions of charge transport, namely semi-classical dynamics (SCD) in the small polaron limit and kinetic Monte Carlo (KMC) based on Marcus rates, are studied. The liquid crystals are investigated solely in the hopping limit. To simulate the charge dynamics using KMC, the centers of mass of the molecules are mapped onto lattice sites and the transfer integrals are used to compute the hopping rates. In the small polaron limit, where the electronic wave function is spread over a limited number of neighboring molecules, the Schroedinger equation is solved numerically using a semi-classical approach. The carbazole macrocycles form columnar structures arranged on a hexagonal lattice with side chains facing inwards, so columns can closely approach each other allowing inter-columnar and thus three-dimensional transport. We are able to show that, on the time-scales of charge transport, static disorder due to slow side chain motions is the main factor determining the mobility. The high mobility of rubrene is explained by two main

  17. Variational multiscale models for charge transport.

    Science.gov (United States)

    Wei, Guo-Wei; Zheng, Qiong; Chen, Zhan; Xia, Kelin

    2012-01-01

    This work presents a few variational multiscale models for charge transport in complex physical, chemical and biological systems and engineering devices, such as fuel cells, solar cells, battery cells, nanofluidics, transistors and ion channels. An essential ingredient of the present models, introduced in an earlier paper (Bulletin of Mathematical Biology, 72, 1562-1622, 2010), is the use of differential geometry theory of surfaces as a natural means to geometrically separate the macroscopic domain from the microscopic domain, meanwhile, dynamically couple discrete and continuum descriptions. Our main strategy is to construct the total energy functional of a charge transport system to encompass the polar and nonpolar free energies of solvation, and chemical potential related energy. By using the Euler-Lagrange variation, coupled Laplace-Beltrami and Poisson-Nernst-Planck (LB-PNP) equations are derived. The solution of the LB-PNP equations leads to the minimization of the total free energy, and explicit profiles of electrostatic potential and densities of charge species. To further reduce the computational complexity, the Boltzmann distribution obtained from the Poisson-Boltzmann (PB) equation is utilized to represent the densities of certain charge species so as to avoid the computationally expensive solution of some Nernst-Planck (NP) equations. Consequently, the coupled Laplace-Beltrami and Poisson-Boltzmann-Nernst-Planck (LB-PBNP) equations are proposed for charge transport in heterogeneous systems. A major emphasis of the present formulation is the consistency between equilibrium LB-PB theory and non-equilibrium LB-PNP theory at equilibrium. Another major emphasis is the capability of the reduced LB-PBNP model to fully recover the prediction of the LB-PNP model at non-equilibrium settings. To account for the fluid impact on the charge transport, we derive coupled Laplace-Beltrami, Poisson-Nernst-Planck and Navier-Stokes equations from the variational principle

  18. Charge transport in semiconductor nanocrystal quantum dots

    Science.gov (United States)

    Mentzel, Tamar Shoshana

    In this thesis, we study charge transport in arrays of semiconductor nanocrystal quantum dots. Nanocrystals are synthesized in solution, and an organic ligand on the surface of the nanocrystal creates a potential barrier that confines charges in the nanocrystal. Optical absorption measurements reveal discrete electronic energy levels in the nanocrystals resulting from quantum confinement. When nanocrystals are deposited on a surface, they self-assemble into a close-packed array forming a nanocrystal solid. We report electrical transport measurements of a PbSe nanocrystal solid that serves as the channel of an inverted field-effect transistor. We measure the conductance as a function of temperature, source-drain bias and. gate voltage. The data indicates that holes are the majority carriers; the Fermi energy lies in impurity states in the bandgap of the nanocrystal; and charges hop between the highest occupied valence state in the nanocrystals (the 1S h states). At low source-drain voltages, the activation energy for hopping is given by the energy required to generate holes in the 1Sh state plus activation over barriers resulting from site disorder. The barriers from site disorder are eliminated with a sufficiently high source-drain bias. From the gate effect, we extract the Thomas-Fermi screening length and a density of states that is consistent with the estimated value. We consider variable-range hopping as an alternative model, and find no self-consistent evidence for it. Next, we employ charge sensing as an alternative to current measurements for studying transport in materials with localized sites. A narrow-channel MOSFET serves as a charge sensor because its conductance is sensitive to potential fluctuations in the nearby environment caused by the motion of charge. In particular, it is sensitive to the fluctuation of single electrons at the silicon-oxide interface within the MOSFET. We pattern a strip of amorphous germanium within 100 nm of the transistor. The

  19. Simulating charge transport in flexible systems

    Directory of Open Access Journals (Sweden)

    Timothy Clark

    2015-12-01

    Full Text Available Systems in which movements occur on two significantly different time domains, such as organic electronic components with flexible molecules, require different simulation techniques for the two time scales. In the case of molecular electronics, charge transport is complicated by the several different mechanisms (and theoretical models that apply in different cases. We cannot yet combine time scales of molecular and electronic movement in simulations of real systems. This review describes our progress towards this goal.

  20. Charge Transport in Conjugated Block Copolymers

    Science.gov (United States)

    Smith, Brandon; Le, Thinh; Lee, Youngmin; Gomez, Enrique

    Interest in conjugated block copolymers for high performance organic photovoltaic applications has increased considerably in recent years. Polymer/fullerene mixtures for conventional bulk heterojunction devices, such as P3HT:PCBM, are severely limited in control over interfaces and domain length scales. In contrast, microphase separated block copolymers self-assemble to form lamellar morphologies with alternating electron donor and acceptor domains, thereby maximizing electronic coupling and local order at interfaces. Efficiencies as high as 3% have been reported in solar cells for one block copolymer, P3HT-PFTBT, but the details concerning charge transport within copolymers have not been explored. To fill this gap, we probed the transport characteristics with thin-film transistors. Excellent charge mobility values for electron transport have been observed on aluminum source and drain contacts in a bottom gate, bottom contact transistor configuration. Evidence of high mobility in ordered PFTBT phases has also been obtained following thermal annealing. The insights gleaned from our investigation serve as useful guideposts, revealing the significance of the interplay between charge mobility, interfacial order, and optimal domain size in organic block copolymer semiconductors.

  1. Charge transport in amorphous organic semiconductors

    Energy Technology Data Exchange (ETDEWEB)

    Lukyanov, Alexander

    2011-03-15

    Organic semiconductors with the unique combination of electronic and mechanical properties may offer cost-effective ways of realizing many electronic applications, e. g. large-area flexible displays, printed integrated circuits and plastic solar cells. In order to facilitate the rational compound design of organic semiconductors, it is essential to understand relevant physical properties e. g. charge transport. This, however, is not straightforward, since physical models operating on different time and length scales need to be combined. First, the material morphology has to be known at an atomistic scale. For this atomistic molecular dynamics simulations can be employed, provided that an atomistic force field is available. Otherwise it has to be developed based on the existing force fields and first principle calculations. However, atomistic simulations are typically limited to the nanometer length- and nanosecond time-scales. To overcome these limitations, systematic coarse-graining techniques can be used. In the first part of this thesis, it is demonstrated how a force field can be parameterized for a typical organic molecule. Then different coarse-graining approaches are introduced together with the analysis of their advantages and problems. When atomistic morphology is available, charge transport can be studied by combining the high-temperature Marcus theory with kinetic Monte Carlo simulations. The approach is applied to the hole transport in amorphous films of tris(8- hydroxyquinoline)aluminium (Alq{sub 3}). First the influence of the force field parameters and the corresponding morphological changes on charge transport is studied. It is shown that the energetic disorder plays an important role for amorphous Alq{sub 3}, defining charge carrier dynamics. Its spatial correlations govern the Poole-Frenkel behavior of the charge carrier mobility. It is found that hole transport is dispersive for system sizes accessible to simulations, meaning that calculated

  2. Terahertz transport dynamics of graphene charge carriers

    DEFF Research Database (Denmark)

    Buron, Jonas Christian Due

    The electronic transport dynamics of graphene charge carriers at femtosecond (10-15 s) to picosecond (10-12 s) time scales are investigated using terahertz (1012 Hz) time-domain spectroscopy (THz-TDS). The technique uses sub-picosecond pulses of electromagnetic radiation to gauge the electrodynamic...... response of thin conducting films at up to multi-terahertz frequencies. In this thesis THz-TDS is applied towards two main goals; (1) investigation of the fundamental carrier transport dynamics in graphene at femtosecond to picosecond timescales and (2) application of terahertz time-domain spectroscopy...... to rapid and non-contact electrical characterization of large-area graphene, relevant for industrial integration. We show that THz-TDS is an accurate and reliable probe of graphene sheet conductance, and that the technique provides insight into fundamental aspects of the nanoscopic nature of conduction...

  3. Charge transport in single crystal organic semiconductors

    Science.gov (United States)

    Xie, Wei

    Organic electronics have engendered substantial interest in printable, flexible and large-area applications thanks to their low fabrication cost per unit area, chemical versatility and solution processability. Nevertheless, fundamental understanding of device physics and charge transport in organic semiconductors lag somewhat behind, partially due to ubiquitous defects and impurities in technologically useful organic thin films, formed either by vacuum deposition or solution process. In this context, single-crystalline organic semiconductors, or organic single crystals, have therefore provided the ideal system for transport studies. Organic single crystals are characterized by their high chemical purity and outstanding structural perfection, leading to significantly improved electrical properties compared with their thin-film counterparts. Importantly, the surfaces of the crystals are molecularly flat, an ideal condition for building field-effect transistors (FETs). Progress in organic single crystal FETs (SC-FETs) is tremendous during the past decade. Large mobilities ~ 1 - 10 cm2V-1s-1 have been achieved in several crystals, allowing a wide range of electrical, optical, mechanical, structural, and theoretical studies. Several challenges still remain, however, which are the motivation of this thesis. The first challenge is to delineate the crystal structure/electrical property relationship for development of high-performance organic semiconductors. This thesis demonstrates a full spectrum of studies spanning from chemical synthesis, single crystal structure determination, quantum-chemical calculation, SC-OFET fabrication, electrical measurement, photoelectron spectroscopy characterization and extensive device optimization in a series of new rubrene derivatives, motivated by the fact that rubrene is a benchmark semiconductor with record hole mobility ~ 20 cm2V-1s-1. With successful preservation of beneficial pi-stacking structures, these rubrene derivatives form

  4. Analysis of electrolyte transport through charged nanopores

    Science.gov (United States)

    Peters, P. B.; van Roij, R.; Bazant, M. Z.; Biesheuvel, P. M.

    2016-05-01

    We revisit the classical problem of flow of electrolyte solutions through charged capillary nanopores or nanotubes as described by the capillary pore model (also called "space charge" theory). This theory assumes very long and thin pores and uses a one-dimensional flux-force formalism which relates fluxes (electrical current, salt flux, and fluid velocity) and driving forces (difference in electric potential, salt concentration, and pressure). We analyze the general case with overlapping electric double layers in the pore and a nonzero axial salt concentration gradient. The 3 ×3 matrix relating these quantities exhibits Onsager symmetry and we report a significant new simplification for the diagonal element relating axial salt flux to the gradient in chemical potential. We prove that Onsager symmetry is preserved under changes of variables, which we illustrate by transformation to a different flux-force matrix given by Gross and Osterle [J. Chem. Phys. 49, 228 (1968), 10.1063/1.1669814]. The capillary pore model is well suited to describe the nonlinear response of charged membranes or nanofluidic devices for electrokinetic energy conversion and water desalination, as long as the transverse ion profiles remain in local quasiequilibrium. As an example, we evaluate electrical power production from a salt concentration difference by reverse electrodialysis, using an efficiency versus power diagram. We show that since the capillary pore model allows for axial gradients in salt concentration, partial loops in current, salt flux, or fluid flow can develop in the pore. Predictions for macroscopic transport properties using a reduced model, where the potential and concentration are assumed to be invariant with radial coordinate ("uniform potential" or "fine capillary pore" model), are close to results of the full model.

  5. Charge Transport in Nonaqueous Liquid Electrolytes: A Paradigm Shift

    Science.gov (United States)

    2015-05-18

    Governing Mass and Charge Transport in Polar Liquids and Electrolytes, The Journal of Physical Chemistry B, (08 2012): 10098. doi: 10.1021/jp305112f Matt...Dharshani N. Bopege, Roger Frech. Molecular and System Parameters Governing Mass and Charge Transport in Polar Liquids and Electrolytes, J. Phys...and System Parameters Governing Mass and Charge Transport in Polar Liquids and Electrolytes. J. Phys. Chem. B 2012, 116, 10098-10105. 11. Petrowsky, M

  6. Charge Transport in LDPE Nanocomposites Part II—Computational Approach

    Directory of Open Access Journals (Sweden)

    Anh T. Hoang

    2016-03-01

    Full Text Available A bipolar charge transport model is employed to investigate the remarkable reduction in dc conductivity of low-density polyethylene (LDPE based material filled with uncoated nanofillers (reported in the first part of this work. The effect of temperature on charge transport is considered and the model outcomes are compared with measured conduction currents. The simulations reveal that the contribution of charge carrier recombination to the total transport process becomes more significant at elevated temperatures. Among the effects caused by the presence of nanoparticles, a reduced charge injection at electrodes has been found as the most essential one. Possible mechanisms for charge injection at different temperatures are therefore discussed.

  7. Simulating charge transport in organic semiconductors and devices: a review

    Science.gov (United States)

    Groves, C.

    2017-02-01

    Charge transport simulation can be a valuable tool to better understand, optimise and design organic transistors (OTFTs), photovoltaics (OPVs), and light-emitting diodes (OLEDs). This review presents an overview of common charge transport and device models; namely drift-diffusion, master equation, mesoscale kinetic Monte Carlo and quantum chemical Monte Carlo, and a discussion of the relative merits of each. This is followed by a review of the application of these models as applied to charge transport in organic semiconductors and devices, highlighting in particular the insights made possible by modelling. The review concludes with an outlook for charge transport modelling in organic electronics.

  8. Preface: Charge transport in nanoscale junctions

    Science.gov (United States)

    Albrecht, Tim; Kornyshev, Alexei; Bjørnholm, Thomas

    2008-09-01

    Understanding the fundamentals of nanoscale charge transfer is pivotal for designing future nano-electronic devices. Such devices could be based on individual or groups of molecular bridges, nanotubes, nanoparticles, biomolecules and other 'active' components, mimicking wire, diode and transistor functions. These have operated in various environments including vacuum, air and condensed matter, in two- or three-electrode configurations, at ultra-low and room temperatures. Interest in charge transport in ultra-small device components has a long history and can be dated back to Aviram and Ratner's letter in 1974 (Chem. Phys. Lett. 29 277-83). So why is there a necessity for a special issue on this subject? The area has reached some degree of maturity, and even subtle geometric effects in the nanojunction and noise features can now be resolved and rationalized based on existing theoretical concepts. One purpose of this special issue is thus to showcase various aspects of nanoscale and single-molecule charge transport from experimental and theoretical perspectives. The main principles have 'crystallized' in our minds, but there is still a long way to go before true single-molecule electronics can be implemented. Major obstacles include the stability of electronic nanojunctions, reliable operation at room temperature, speed of operation and, last but not least, integration into large networks. A gradual transition from traditional silicon-based electronics to devices involving a single (or a few) molecule(s) therefore appears to be more viable from technologic and economic perspectives than a 'quantum leap'. As research in this area progresses, new applications emerge, e.g. with a view to characterizing interfacial charge transfer at the single-molecule level in general. For example, electrochemical experiments with individual enzyme molecules demonstrate that catalytic processes can be studied with nanometre resolution, offering a route towards optimizing biosensors at

  9. Brownian dynamics determine universality of charge transport in ionic liquids

    Energy Technology Data Exchange (ETDEWEB)

    Sangoro, Joshua R [ORNL; Iacob, Ciprian [University of Leipzig; Mierzwa, Michal [University of Silesia, Uniwersytecka, Katowice, Poland; Paluch, Marian [University of Silesia, Uniwersytecka, Katowice, Poland; Kremer, Friedrich [University of Leipzig

    2012-01-01

    Broadband dielectric spectroscopy is employed to investigate charge transport in a variety of glass-forming ionic liquids over wide frequency, temperature and pressure ranges. Using a combination of Einstein, Einstein-Smoluchowski, and Langevin relations, the observed universal scaling of charge transport in ionic liquids is traced back to the dominant role of Brownian dynamics.

  10. Metal oxide charge transport material doped with organic molecules

    Science.gov (United States)

    Forrest, Stephen R.; Lassiter, Brian E.

    2016-08-30

    Doping metal oxide charge transport material with an organic molecule lowers electrical resistance while maintaining transparency and thus is optimal for use as charge transport materials in various organic optoelectronic devices such as organic photovoltaic devices and organic light emitting devices.

  11. The Effect of Ketone Defects on the Charge Transport and Charge Recombination in Polyfluorenes

    NARCIS (Netherlands)

    Kuik, Martijn; Wetzelaer, Gert-Jan A. H.; Ladde, Jurre G.; Nicolai, Herman T.; Wildeman, Jurjen; Sweelssen, Jorgen; Blom, Paul W. M.; Sweelssen, Jörgen

    2011-01-01

    The effect of on-chain ketone defects on the charge transport of the polyfluorene derivative poly(9,9-dioctylfluorene) (PFO) is investigated. Using MoO3 as ohmic hole contact, the hole transport in a pristine PFO diode is observed to be limited by space-charge, whereas fluorenone contaminated PFO (P

  12. Analysis of electrolyte transport through charged nanopores

    NARCIS (Netherlands)

    Peters, P.B.; Roij, van R.; Bazant, M.Z.; Biesheuvel, P.M.

    2016-01-01

    We revisit the classical problem of flow of electrolyte solutions through charged capillary nanopores or nanotubes as described by the capillary pore model (also called "space charge" theory). This theory assumes very long and thin pores and uses a one-dimensional flux-force formalism which relat

  13. Enhanced charge transport kinetics in anisotropic, stratified photoanodes.

    Science.gov (United States)

    Yazdani, Nuri; Bozyigit, Deniz; Utke, Ivo; Buchheim, Jakob; Youn, Seul Ki; Patscheider, Jörg; Wood, Vanessa; Park, Hyung Gyu

    2014-02-12

    The kinetics of charge transport in mesoporous photoanodes strongly constrains the design and power conversion efficiencies of dye sensitized solar cells (DSSCs). Here, we report a stratified photoanode design with enhanced kinetics achieved through the incorporation of a fast charge transport intermediary between the titania and charge collector. Proof of concept photoanodes demonstrate that the inclusion of the intermediary not only enhances effective diffusion coefficients but also significantly suppresses charge recombination, leading to diffusion lengths two orders of magnitude greater than in standard mesoporous titania photoanodes. The intermediary concept holds promise for higher-efficiency DSSCs.

  14. Ion and water transport in charge-modified graphene nanopores

    Institute of Scientific and Technical Information of China (English)

    裘英华; 李堃; 陈伟宇; 司伟; 谭启檐; 陈云飞

    2015-01-01

    Porous graphene has a high mechanical strength and an atomic-layer thickness that makes it a promising material for material separation and biomolecule sensing. Electrostatic interactions between charges in aqueous solutions are a type of strong long-range interaction that may greatly infl uence fl uid transport through nanopores. In this study, molecular dynamic simulations were conducted to investigate ion and water transport through 1.05-nm diameter monolayer graphene nanopores, with their edges charge-modified. Our results indicated that these nanopores are selective to counterions when they are charged. As the charge amount increases, the total ionic currents show an increase–decrease profile while the co-ion currents monotonically decrease. The co-ion rejection can reach 76.5%and 90.2%when the nanopores are negatively and positively charged, respectively. The Cl−ion current increases and reaches a plateau, and the Na+current decreases as the charge amount increases in systems in which Na+ions act as counterions. In addition, charge modification can enhance water transport through nanopores. This is mainly due to the ion selectivity of the nanopores. Notably, positive charges on the pore edges facilitate water transport much more strongly than negative charges.

  15. Ion and water transport in charge-modified graphene nanopores

    CERN Document Server

    Qiu, Yinghua; Chen, Weiyu; Si, Wei; Tan, Qiyan; Chen, Yunfei

    2016-01-01

    Porous graphene has high mechanical strength and atomic layer thickness, which make it a promising material for material separation and biomolecule sensing. Electrostatic interactions between charges in aqueous solution are a kind of strong long-range interaction which may have great influence on the fluid transport through nanopores. Here, molecular dynamics simulations were conducted to investigate ion and water transport through a 1.05-nm-in-diameter monolayer graphene nanopore with its edge charge-modified. From the results, it is found that the nanopores are selective to counterions when they are charged. As the charge amount increases, the total ionic currents show an increase-decrease profile while the co-ion currents monotonously decrease. The co-ions rejection can reach 75% and 90% when the nanopores are negatively and positively charged, respectively. Cl ions current increases and reaches a plateau, and Na+ current decreases with the charge amount in the systems where they act as counterions. Beside...

  16. Symmetrization of mathematical model of charge transport in semiconductors

    Directory of Open Access Journals (Sweden)

    Alexander M. Blokhin

    2002-11-01

    Full Text Available A mathematical model of charge transport in semiconductors is considered. The model is a quasilinear system of differential equations. A problem of finding an additional entropy conservation law and system symmetrization are solved.

  17. Multiscale modelling of charge transport in organic electronic materials

    Science.gov (United States)

    Nelson, Jenny

    2010-03-01

    Charge transport in disordered organic semiconductors is controlled by a complex combination of phenomena that span a range of length and time scales. As a result, it is difficult to rationalize charge transport properties in terms of material parameters. Until now, efforts to improve charge mobilities in molecular semiconductors have proceeded largely by trial and error rather than through systematic design. However, recent developments have enabled the first predictive simulation studies of charge transport in disordered organic semiconductors. In this presentation we will show how a set of computational methods, namely molecular modelling methods to simulate molecular packing, quantum chemical calculations of charge transfer rates, and Monte Carlo simulations of charge transport can be used to reproduce experimental charge mobilities with few or no fitting parameters. Using case studies, we will show how such simulations can explain the relative values of electron and hole mobility and the effects of grain size, side chains and polymer molecular weight on charge mobility. Although currently applied to material systems of relatively high symmetry or well defined structure, this approach can be developed to address more complex systems such as multicomponent solids and conjugated polymers.

  18. Scaling theory for percolative charge transport in disordered molecular semiconductors

    NARCIS (Netherlands)

    Cottaar, J.; Koster, L.J.A; Coehoorn, R.; Bobbert, P.A.

    2011-01-01

    We present a scaling theory for charge transport in molecular semiconductors with Gaussian energy disorder, which extends standard percolation theory by including bonds with conductances close to the percolating one in the random-resistor network of bonds representing charge hopping. A general and c

  19. Scaling Theory for Percolative Charge Transport in Disordered Molecular Semiconductors

    NARCIS (Netherlands)

    Cottaar, J.; Koster, L. J. A.; Coehoorn, R.; Bobbert, P. A.

    2011-01-01

    We present a scaling theory for charge transport in disordered molecular semiconductors that extends percolation theory by including bonds with conductances close to the percolating one in the random-resistor network representing charge hopping. A general and compact expression is given for the char

  20. Charge injection and transport in quantum confined and disordered systems

    NARCIS (Netherlands)

    Houtepen, A.J.

    2007-01-01

    Quantum dots and conducting polymers are modern semiconductors with a high potential for applications such as lasers, LEDs, displays, solar cells etc. These applications require the controlled addition of charge carriers into the material and knowledge of the details of charge transport. This thesis

  1. Charge transport in dye-sensitized solar cell

    Science.gov (United States)

    Yanagida, Masatoshi

    2015-03-01

    The effect of charge transport on the photovoltaic properties of dye-sensitized solar cells (DSCs) was investigated by the experimental results and the ion transport. The short current photocurrent density (Jsc) is determined by the electron transport in porous TiO2 when the diffusion limited current (Jdif) due to the {{I}3}- transport is larger than the photo-generated electron flux (Jg) estimated from the light harvesting efficiency of dye-sensitized porous TiO2 and the solar spectrum. However, the Jsc value is determined by the ion transport in the electrolyte solution at Jdif Nanotechnology IWAMSN2014, 2-6 November, 2014, Ha Long, Vietnam.

  2. Charge Transport Phenomena in Peptide Molecular Junctions

    Directory of Open Access Journals (Sweden)

    Alessandra Luchini

    2008-01-01

    Full Text Available Inelastic electron tunneling spectroscopy (IETS is a valuable in situ spectroscopic analysis technique that provides a direct portrait of the electron transport properties of a molecular species. In the past, IETS has been applied to small molecules. Using self-assembled nanoelectronic junctions, IETS was performed for the first time on a large polypeptide protein peptide in the phosphorylated and native form, yielding interpretable spectra. A reproducible 10-fold shift of the I/V characteristics of the peptide was observed upon phosphorylation. Phosphorylation can be utilized as a site-specific modification to alter peptide structure and thereby influence electron transport in peptide molecular junctions. It is envisioned that kinases and phosphatases may be used to create tunable systems for molecular electronics applications, such as biosensors and memory devices.

  3. Analysis of electrolyte transport through charged nanopores

    CERN Document Server

    Peters, P B; Bazant, M Z; Biesheuvel, P M

    2015-01-01

    We revisit the classical problem of the flow of an electrolyte solution through charged capillaries (nanopores). In the limit where the length of the capillary is much larger than its radius, the problem can be simplified to a one-dimensional averaged flux-force formalism that relates the relevant fluxes (electrical current, salt flux, fluid velocity) to their respective driving forces (difference in electric potential, salt concentration, pressure). Calculations in literature mainly consider the limit of non-overlapping electrical double layers (EDLs) in the pores and the absence of salt concentration gradients in the axial direction. In the present work these simplifications are relaxed and we discuss the general case with overlapping EDLs and nonzero axial salt concentration gradients. The 3x3 matrix that relates these quantities exhibits Onsager symmetry and for one of the cross coefficients we report a new significant simplification. We describe how Onsager symmetry is preserved under change of variables...

  4. Charge transport across bulk heterojunction organic thin film

    Energy Technology Data Exchange (ETDEWEB)

    Tessema, Genene [University of Kwazulu-Natal, School of Physics, Scottsville (South Africa); Addis Ababa University, Department of Physics, Addis Ababa (Ethiopia)

    2012-01-15

    The transport of charges in organic photo-active film has been the focus of tremendous research in the past few decades with the view to understand the physics of the polymers. Bulk heterojunction type devices are particularly more interesting because of their high power conversion efficiency. We have fabricated organic PV cell based on sandwich type ITO/PEDOT:PSS/APFO green-6:PCBM/LiF/Al device structure. The space charge limited currents were investigated to be able to derive important transport parameters of the devices. The measured current agrees very well with trap free space charge limited transport theory. The zero field mobility and field activation factor found from the data were {mu} {sub 0}=(3.39{+-}0.2) x 10{sup -6} m{sup 2}/V sec and {gamma}=(8.3{+-}0.3) x 10{sup -4} (m/V){sup 1/2}, respectively. (orig.)

  5. Coulomb Traps and Charge Transport in Molecular Solids

    Science.gov (United States)

    Scher, Harvey

    2000-03-01

    A major result of experimental studies of a diverse assortment of disordered molecular solids is the observation of a common pattern in the charge transport properties. The transport ranges from charge transfer between molecules doped in an inert polymer to motion along the silicon backbone of polysilylenes. The pattern is the unusual combination of Poole Frenkel-like electric field dependence and non-Arrhenius temperature dependence of the mobility. The latter feature has been especially puzzling. We study the drift mobility of a molecular polaron in the presence of an applied field and Coulomb traps. The model is based on one previously developed for geminate recombination of photogenerated charge carriers. The key electric field and temperature dependencies of the mobility measurements are well reproduced by this model. Our conclusion is that this nearly universal transport behavior arises from competition between rates of polaron trapping and release from a very low density of Coulomb traps.

  6. Origin of traps and charge transport mechanism in hafnia

    Energy Technology Data Exchange (ETDEWEB)

    Islamov, D. R., E-mail: damir@isp.nsc.ru; Gritsenko, V. A., E-mail: grits@isp.nsc.ru [Rzhanov Institute of Semiconductor Physics, Siberian Branch of Russian Academy of Sciences, Novosibirsk 630090 (Russian Federation); Novosibirsk State University, Novosibirsk 630090 (Russian Federation); Cheng, C. H. [Department of Mechatronic Technology, National Taiwan Normal University, Taipei 106, Taiwan (China); Chin, A., E-mail: albert-achin@hotmail.com [National Chiao Tung University, Hsinchu 300, Taiwan (China)

    2014-12-01

    In this study, we demonstrated experimentally and theoretically that oxygen vacancies are responsible for the charge transport in HfO{sub 2}. Basing on the model of phonon-assisted tunneling between traps, and assuming that the electron traps are oxygen vacancies, good quantitative agreement between the experimental and theoretical data of current-voltage characteristics was achieved. The thermal trap energy of 1.25 eV in HfO{sub 2} was determined based on the charge transport experiments.

  7. Monte Carlo simulations of charge transport in heterogeneous organic semiconductors

    Science.gov (United States)

    Aung, Pyie Phyo; Khanal, Kiran; Luettmer-Strathmann, Jutta

    2015-03-01

    The efficiency of organic solar cells depends on the morphology and electronic properties of the active layer. Research teams have been experimenting with different conducting materials to achieve more efficient solar panels. In this work, we perform Monte Carlo simulations to study charge transport in heterogeneous materials. We have developed a coarse-grained lattice model of polymeric photovoltaics and use it to generate active layers with ordered and disordered regions. We determine carrier mobilities for a range of conditions to investigate the effect of the morphology on charge transport.

  8. Simulation of bipolar charge transport in nanocomposite polymer films

    Science.gov (United States)

    Lean, Meng H.; Chu, Wei-Ping L.

    2015-03-01

    This paper describes 3D particle-in-cell simulation of bipolar charge injection and transport through nanocomposite film comprised of ferroelectric ceramic nanofillers in an amorphous polymer matrix. The classical electrical double layer (EDL) model for a monopolar core is extended (eEDL) to represent the nanofiller by replacing it with a dipolar core. Charge injection at the electrodes assumes metal-polymer Schottky emission at low to moderate fields and Fowler-Nordheim tunneling at high fields. Injected particles migrate via field-dependent Poole-Frenkel mobility and recombine with Monte Carlo selection. The simulation algorithm uses a boundary integral equation method for solution of the Poisson equation coupled with a second-order predictor-corrector scheme for robust time integration of the equations of motion. The stability criterion of the explicit algorithm conforms to the Courant-Friedrichs-Levy limit assuring robust and rapid convergence. The model is capable of simulating a wide dynamic range spanning leakage current to pre-breakdown. Simulation results for BaTiO3 nanofiller in amorphous polymer matrix indicate that charge transport behavior depend on nanoparticle polarization with anti-parallel orientation showing the highest leakage conduction and therefore lowest level of charge trapping in the interaction zone. Charge recombination is also highest, at the cost of reduced leakage conduction charge. The eEDL model predicts the meandering pathways of charge particle trajectories.

  9. Charge Transport across DNA-Based Three-Way Junctions.

    Science.gov (United States)

    Young, Ryan M; Singh, Arunoday P N; Thazhathveetil, Arun K; Cho, Vincent Y; Zhang, Yuqi; Renaud, Nicolas; Grozema, Ferdinand C; Beratan, David N; Ratner, Mark A; Schatz, George C; Berlin, Yuri A; Lewis, Frederick D; Wasielewski, Michael R

    2015-04-22

    DNA-based molecular electronics will require charges to be transported from one site within a 2D or 3D architecture to another. While this has been shown previously in linear, π-stacked DNA sequences, the dynamics and efficiency of charge transport across DNA three-way junction (3WJ) have yet to be determined. Here, we present an investigation of hole transport and trapping across a DNA-based three-way junction systems by a combination of femtosecond transient absorption spectroscopy and molecular dynamics simulations. Hole transport across the junction is proposed to be gated by conformational fluctuations in the ground state which bring the transiently populated hole carrier nucleobases into better aligned geometries on the nanosecond time scale, thus modulating the π-π electronic coupling along the base pair sequence.

  10. [Hopping and superexchange mechanisms of charge transport to DNA].

    Science.gov (United States)

    Lakhno, V D; Sultanov, V B

    2003-01-01

    A theory for charge transport in nucleobase sequences was constructed in which the hole migration proceeds via hopping between guanines. Each hop over the adenine-thymine (A-T) bridge connecting neighboring guanines occurs by means of the superexchange mechanism. The experimental data and theoretical results for various types of nucleobase sequences are compared.

  11. Three-dimensional charge transport in organic semiconductor single crystals.

    Science.gov (United States)

    He, Tao; Zhang, Xiying; Jia, Jiong; Li, Yexin; Tao, Xutang

    2012-04-24

    Three-dimensional charge transport anisotropy in organic semiconductor single crystals - both plates and rods (above and below, respectively, in the figure) - is measured in well-performing organic field-effect transistors for the first time. The results provide an excellent model for molecular design and device preparation that leads to good performance.

  12. Ion Transport through Diffusion Layer Controlled by Charge Mosaic Membrane

    Directory of Open Access Journals (Sweden)

    Akira Yamauchi

    2012-01-01

    Full Text Available The kinetic transport behaviors in near interface of the membranes were studied using commercial anion and cation exchange membrane and charge mosaic membrane. Current-voltage curve gave the limiting current density that indicates the ceiling of conventional flux. From chronopotentiometry above the limiting current density, the transition time was estimated. The thickness of boundary layer was derived with conjunction with the conventional limiting current density and the transition time from steady state flux. On the other hand, the charge mosaic membrane was introduced in order to examine the ion transport on the membrane surface in detail. The concentration profile was discussed by the kinetic transport number with regard to the water dissociation (splitting on the membrane surface.

  13. Model for Charge Transport in Ferroelectric Nanocomposite Film

    Directory of Open Access Journals (Sweden)

    Meng H. Lean

    2015-01-01

    Full Text Available This paper describes 3D particle-in-cell simulation of charge injection and transport through nanocomposite film comprised of ferroelectric ceramic nanofillers in an amorphous polymer matrix and/or semicrystalline ferroelectric polymer with varying degrees of crystallinity. The classical electrical double layer model for a monopolar core is extended to represent the nanofiller/nanocrystallite by replacing it with a dipolar core. Charge injection at the electrodes assumes metal-polymer Schottky emission at low to moderate fields and Fowler-Nordheim tunneling at high fields. Injected particles propagate via field-dependent Poole-Frenkel mobility. The simulation algorithm uses a boundary integral equation method for solution of the Poisson equation coupled with a second-order predictor-corrector scheme for robust time integration of the equations of motion. The stability criterion of the explicit algorithm conforms to the Courant-Friedrichs-Levy limit assuring robust and rapid convergence. Simulation results for BaTiO3 nanofiller in amorphous polymer matrix and semicrystalline PVDF with varying degrees of crystallinity indicate that charge transport behavior depends on nanoparticle polarization with antiparallel orientation showing the highest conduction and therefore the lowest level of charge trapping in the interaction zone. Charge attachment to nanofillers and nanocrystallites increases with vol% loading or degree of crystallinity and saturates at 30–40 vol% for the set of simulation parameters.

  14. Charge transport in nitro substituted oligo(phenylene-ethynylene) molecules

    Science.gov (United States)

    Cabassi, Marco Alberto

    2007-12-01

    This thesis presents research aimed at tackling two issues in the field of molecular electronics. The first issue is the large range of molecular conductance values reported by various research groups for identical molecules. This is addressed by studying the same molecule in dissimilar environments. The second issue is experimental uncertainty---whether the observed effects are inherent to the molecule or due to external causes. This is addressed by performing in-situ spectroscopy of the molecule as part of its electrical characterization. Oligo(phenylene-ethynylene)s are a well studied class of molecules in the field of molecular electronics, and this work focuses on charge transport through nitro substituted oligo(phenylene-ethynylene) molecules. The electrical characterization of these molecules was performed utilizing two testbeds. An electromigrated break-junction testbed was used to probe individual molecules, while a nanowire molecular junction testbed was used to probe self-assembled monolayers of the molecule. Experiments performed on individual molecules revealed a temperature dependent transition in the dominant charge transport mechanism. Above 50K, hopping is the dominant charge transport mechanism, while below 50K direct tunneling is the dominant charge transport mechanism. Experiments performed on self-assembled monolayers did not reveal any temperature dependent transitions. The dominant charge transport mechanism appears to be direct tunneling throughout the temperature range investigated. The results also indicate that molecules embedded in a self-assembled monolayer have significantly lower conductance than individual molecules. This is primarily due to a second charge transport mechanism (hopping) that opens up above 50K that is available only to individual molecules, and secondarily due to better potential screening properties of the self-assembled monolayers. Inelastic electron tunneling spectra obtained for the molecules in a self

  15. Effects of dispersive wave modes on charged particles transport

    CERN Document Server

    Schreiner, Cedric

    2015-01-01

    The transport of charged particles in the heliosphere and the interstellar medium is governed by the interaction of particles and magnetic irregularities. For the transport of protons a rather simple model using a linear Alfv\\'en wave spectrum which follows the Kolmogorov distribution usually yields good results. Even magnetostatic spectra may be used. For the case of electron transport, particles will resonate with the high-k end of the spectrum. Here the magnetic fluctuations do not follow the linear dispersion relation, but the kinetic regime kicks in. We will discuss the interaction of fluctuations of dispersive waves in the kinetic regime using a particle-in-cell code. Especially the scattering of particles following the idea of Lange et al. (2013) and its application to PiC codes will be discussed. The effect of the dispersive regime on the electron transport will be discussed in detail.

  16. Investigation of the charge transport through disordered organic molecular heterojunctions

    Science.gov (United States)

    Houili, H.; Tutiš, E.; Batistić, I.; Zuppiroli, L.

    2006-08-01

    We present a three-dimensional multiparticle Monte Carlo (3DMPMC) simulation of hopping transport in disordered organic molecular media. We used this approach in order to study the charge transport across an energetically disordered organic molecular heterojunction which is known to strongly influence the characteristics of the multilayer devices based on thin organic films. The role of the energetic disorder and its spatial correlations, which govern the transport in the bulk, are examined here for the bilayer homopolar system where the heterojunction represents the bottleneck for the transport. We study the effects of disorder on both sides of the heterojunction, including the effects of the spatial correlation within each material and among the layers. The 3DMPMC approach allowed us to correctly tackle the effects of the Coulomb interaction among carriers in the region where the charge accumulation in the device is particularly important and the Coulomb interaction most pronounced. The Coulomb interaction enhances the current by increasing the electric field at the heterojunction as well as by affecting the thermalization of the carriers in front of the barrier. In order to build a rather comprehensive picture of the hopping transport over the homopolar heterojunction, we supplemented the MC simulations by a master equation (ME) calculation.

  17. Mass and charge transport in micro and nanofluidic channels

    DEFF Research Database (Denmark)

    Mortensen, Niels Asger; Olesen, Laurits Højgaard; Okkels, Fridolin

    2007-01-01

    and charge transport coefficients that satisfy Onsager relations. In the limit of nonoverlapping Debye layers the transport coefficients are simply expressed in terms of parameters of the electrolyte as well as the hydraulic radiusR ¼ 2A=P with Aand P being the cross-sectional area and perimeter......We consider laminar flow of incompressible electrolytes in long, straight channels driven by pressure and electroosmosis. We use aHilbert space eigenfunction expansion to address the general problem of an arbitrary cross section and obtain general results in linear-response theory for the mass...

  18. Role of mesoscopic morphology in charge transport of doped polyaniline

    Indian Academy of Sciences (India)

    A K Mukherjee; Reghu Menon

    2002-02-01

    In doped polyaniline (PANI), the charge transport properties are determined by mesoscopic morphology, which in turn is controlled by the molecular recognition interactions among polymer chain, dopant and solvent. Molecular recognition plays a significant role in chain conformation and charge delocalization. The resistivity of PANI doped by camphor sulfonic acid (CSA)/2-acrylo-amido-1-propane sulfonic acid (AMPSA)/dodecyl benzene sulfonic acid (DBSA) is around 0.02 cm. PANI-CSA and PANI-AMPSA show a metallic positive temperature coefficient of resistivity above 150 K, with a finite value of conductivity at 1.4 K; whereas, PANI-DBSA shows hopping transport at low temperatures. The magnetoresistance is positive (negative) for PANI-CSA (PANIAMPSA); and PANI-DBSA has a large positive MR. The behavior of MR suggests subtle variations in mesoscopic morphology between PANI-CSA and PANI-AMPSA.

  19. Charge Transport in LDPE Nanocomposites Part I—Experimental Approach

    Directory of Open Access Journals (Sweden)

    Anh T. Hoang

    2016-03-01

    Full Text Available This work presents results of bulk conductivity and surface potential decay measurements on low-density polyethylene and its nanocomposites filled with uncoated MgO and Al2O3, with the aim to highlight the effect of the nanofillers on charge transport processes. Material samples at various filler contents, up to 9 wt %, were prepared in the form of thin films. The performed measurements show a significant impact of the nanofillers on reduction of material’s direct current (dc conductivity. The investigations thus focused on the nanocomposites having the lowest dc conductivity. Various mechanisms of charge generation and transport in solids, including space charge limited current, Poole-Frenkel effect and Schottky injection, were utilized for examining the experimental results. The mobilities of charge carriers were deduced from the measured surface potential decay characteristics and were found to be at least two times lower for the nanocomposites. The temperature dependencies of the mobilities were compared for different materials.

  20. Electronic properties of mesoscopic graphene structures: Charge confinement and control of spin and charge transport

    Energy Technology Data Exchange (ETDEWEB)

    Rozhkov, A.V., E-mail: arozhkov@gmail.co [Advanced Science Institute, RIKEN, Wako-shi, Saitama, 351-0198 (Japan); Institute for Theoretical and Applied Electrodynamics, Russian Academy of Sciences, 125412, Moscow (Russian Federation); Giavaras, G. [Advanced Science Institute, RIKEN, Wako-shi, Saitama, 351-0198 (Japan); Bliokh, Yury P. [Advanced Science Institute, RIKEN, Wako-shi, Saitama, 351-0198 (Japan); Department of Physics, Technion-Israel Institute of Technology, Haifa 32000 (Israel); Freilikher, Valentin [Advanced Science Institute, RIKEN, Wako-shi, Saitama, 351-0198 (Japan); Department of Physics, Bar-Ilan University, Ramat-Gan 52900 (Israel); Nori, Franco [Advanced Science Institute, RIKEN, Wako-shi, Saitama, 351-0198 (Japan); Department of Physics, University of Michigan, Ann Arbor, MI 48109-1040 (United States)

    2011-06-15

    This brief review discusses electronic properties of mesoscopic graphene-based structures. These allow controlling the confinement and transport of charge and spin; thus, they are of interest not only for fundamental research, but also for applications. The graphene-related topics covered here are: edges, nanoribbons, quantum dots, pn-junctions, pnp-structures, and quantum barriers and waveguides. This review is partly intended as a short introduction to graphene mesoscopics.

  1. Charge Transport and Glassy Dynamics in Ionic Liquids

    Energy Technology Data Exchange (ETDEWEB)

    Sangoro, Joshua R [ORNL; Kremer, Friedrich [University of Leipzig

    2012-01-01

    Ionic liquids (ILs) exhibit unique features such as low melting points, low vapor pressures, wide liquidus temperature ranges, high thermal stability, high ionic conductivity, and wide electrochemical windows. As a result, they show promise for use in variety of applications: as reaction media, in batteries and supercapacitors, in solar and fuel cells, for electrochemical deposition of metals and semiconductors, for protein extraction and crystallization, and many others. Because of the ease with which they can be supercooled, ionic liquids offer new opportunities to investigate long-standing questions regarding the nature of the dynamic glass transition and its possible link to charge transport. Despite the significant steps achieved from experimental and theoretical studies, no generally accepted quantitative theory of dynamic glass transition to date has been capable of reproducing all the experimentally observed features. In this Account, we discuss recent studies of the interplay between charge transport and glassy dynamics in ionic liquids as investigated by a combination of several experimental techniques including broadband dielectric spectroscopy, pulsed field gradient nuclear magnetic resonance, dynamic mechanical spectroscopy, and differential scanning calorimetry. Based on EinsteinSmoluchowski relations, we use dielectric spectra of ionic liquids to determine diffusion coefficients in quantitative agreement with independent pulsed field gradient nuclear magnetic resonance measurements, but spanning a broader range of more than 10 orders of magnitude. This approach provides a novel opportunity to determine the electrical mobility and effective number density of charge carriers as well as their types of thermal activation from the measured dc conductivity separately. We also unravel the origin of the remarkable universality of charge transport in different classes of glass-forming ionic liquids.

  2. Simulations of charge transport in organic light emitting diodes

    CERN Document Server

    Martin, S J

    2002-01-01

    In this thesis, two approaches to the modelling of charge transport in organic light emitting diodes (OLEDs) are presented. The first is a drift-diffusion model, normally used when considering conventional crystalline inorganic semiconductors (e.g. Si or lll-V's) which have well defined energy bands. In this model, electron and hole transport is described using the current continuity equations and the drift-diffusion current equations, and coupled to Poisson's equation. These equations are solved with the appropriate boundary conditions, which for OLEDs are Schottky contacts; carriers are injected by thermionic emission and tunnelling. The disordered nature of the organic semiconductors is accounted for by the inclusion of field-dependent carrier mobilities and Langevin optical recombination. The second approach treats the transport of carriers in disordered organic semi-conductors as a hopping process between spatially and energetically disordered sites. This method has been used previously to account for th...

  3. Normal and impaired charge transport in biological systems

    Energy Technology Data Exchange (ETDEWEB)

    Miller, John H., E-mail: jhmiller@uh.edu [Department of Physics & Texas Center for Superconductivity, University of Houston, Houston, TX 77204-5005 (United States); Villagrán, Martha Y. Suárez; Maric, Sladjana [Department of Physics & Texas Center for Superconductivity, University of Houston, Houston, TX 77204-5005 (United States); Briggs, James M. [Department of Biology & Biochemistry, University of Houston, Houston, TX 77204-5001 (United States)

    2015-03-01

    We examine the physics behind some of the causes (e.g., hole migration and localization that cause incorrect base pairing in DNA) and effects (due to amino acid replacements affecting mitochondrial charge transport) of disease-implicated point mutations, with emphasis on mutations affecting mitochondrial DNA (mtDNA). First we discuss hole transport and localization in DNA, including some of our quantum mechanical modeling results, as they relate to certain mutations in cancer. Next, we give an overview of electron and proton transport in the mitochondrial electron transport chain, and how such transport can become impaired by mutations implicated in neurodegenerative diseases, cancer, and other major illnesses. In particular, we report on our molecular dynamics (MD) studies of a leucine→arginine amino acid replacement in ATP synthase, encoded by the T→G point mutation at locus 8993 of mtDNA. This mutation causes Leigh syndrome, a devastating maternally inherited neuromuscular disorder, and has been found to trigger rapid tumor growth in prostate cancer cell lines. Our MD results suggest, for the first time, that this mutation adversely affects water channels that transport protons to and from the c-ring of the rotary motor ATP synthase, thus impairing the ability of the motor to produce ATP. Finally, we discuss possible future research topics for biological physics, such as mitochondrial complex I, a large proton-pumping machine whose physics remains poorly understood.

  4. Charge Transport in Hybrid Halide Perovskite Field-Effect Transistors

    Science.gov (United States)

    Jurchescu, Oana

    Hybrid organic-inorganic trihalide perovskite (HTP) materials exhibit a strong optical absorption, tunable band gap, long carrier lifetimes and fast charge carrier transport. These remarkable properties, coupled with their reduced complexity processing, make the HTPs promising contenders for large scale, low-cost thin film optoelectronic applications. But in spite of the remarkable demonstrations of high performance solar cells, light-emitting diodes and field-effect transistor devices, all of which took place in a very short time period, numerous questions related to the nature and dynamics of the charge carriers and their relation to device performance, stability and reliability still remain. This presentation describes the electrical properties of HTPs evaluated from field-effect transistor measurements. The electrostatic gating of provides an unique platform for the study of intrinsic charge transport in these materials, and, at the same time, expand the use of HTPs towards switching electronic devices, which have not been explored previously. We fabricated FETs on SiO2 and polymer dielectrics from spin coating, thermal evaporation and spray deposition and compare their properties. CH3NH3PbI3-xClx can reach balanced electron and hole mobilities of 10 cm2/Vs upon tuning the thin-film microstructure, injection and the defect density at the semiconductor/dielectric interface. The work was performed in collaboration with Yaochuan Mei (Wake Forest University), Chuang Zhang, and Z. Valy Vardeny (University of Utah). The work is supported by ONR Grant N00014-15-1-2943.

  5. Nanocone Tip-Film Solar Cells with Efficient Charge Transport

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Sang Hyun [ORNL; Zhang, Xiaoguang [ORNL; Parish, Chad M [ORNL; Smith, Barton [ORNL; Xu, Jun [ORNL; Lee, Ho Nyung [ORNL

    2011-01-01

    Nanojunctions promise to provide higher charge transport efficiencies and less costly solar cell fabrication methods. We report a three-dimensional (3D) solar cell structure based on interdigitated nanojunctions formed with the tips of n-type ZnO nanocones embedded in a p-type polycrystalline (PX) CdTe film. This 3D nanocone tip-film cell, without optimization, enabled 3.2% power conversion efficiency, higher than that produced by a planar solar cell fabricated using the same materials. Reducing CdTe grain size and enriching the grain boundaries with chlorine improved the conversion efficiency for the tip-film structure. This higher conversion efficiency is attributable to improved charge transport in the nanojunction due to a combination of the high electric field generated in the CdTe and the utilization of the small junction area. The high field facilitates the extraction of minority carriers from the photoactive layer to the small junction region, while the use of the small junction area reduces the total electron recombination loss. The improved carrier transport in the nanocone tip-film junction implies that nanocone-based photovoltaic solar cells are capable of tolerating the imperfect materials produced using low-cost fabrication methods.

  6. Symposium GC: Nanoscale Charge Transport in Excitonic Solar Cells

    Energy Technology Data Exchange (ETDEWEB)

    Bommisetty, Venkat [Univ. of South Dakota, Vermillion, SD (United States)

    2011-06-23

    This paper provides a summary only and table of contents of the sessions. Excitonic solar cells, including all-organic, hybrid organic-inorganic and dye-sensitized solar cells (DSSCs), offer strong potential for inexpensive and large-area solar energy conversion. Unlike traditional inorganic semiconductor solar cells, where all the charge generation and collection processes are well understood, these excitonic solar cells contain extremely disordered structures with complex interfaces which results in large variations in nanoscale electronic properties and has a strong influence on carrier generation, transport, dissociation and collection. Detailed understanding of these processes is important for fabrication of highly efficient solar cells. Efforts to improve efficiency are underway at a large number of research groups throughout the world focused on inorganic and organic semiconductors, photonics, photophysics, charge transport, nanoscience, ultrafast spectroscopy, photonics, semiconductor processing, device physics, device structures, interface structure etc. Rapid progress in this multidisciplinary area requires strong synergetic efforts among researchers from diverse backgrounds. Such effort can lead to novel methods for development of new materials with improved photon harvesting and interfacial treatments for improved carrier transport, process optimization to yield ordered nanoscale morphologies with well defined electronic structures.

  7. Charged Polymers Transport under Applied Electric Fields in Periodic Channels

    Directory of Open Access Journals (Sweden)

    Sorin Nedelcu

    2013-07-01

    Full Text Available By molecular dynamics simulations, we investigated the transport of charged polymers in applied electric fields in confining environments, which were straight cylinders of uniform or non-uniform diameter. In the simulations, the solvent was modeled explicitly and, also, the counterions and coions of added salt. The electrophoretic velocities of charged chains in relation to electrolyte friction, hydrodynamic effects due to the solvent, and surface friction were calculated. We found that the velocities were higher if counterions were moved away from the polymeric domain, which led to a decrease in hydrodynamic friction. The topology of the surface played a key role in retarding the motion of the polyelectrolyte and, even more so, in the presence of transverse electric fields. The present study showed that a possible way of improving separation resolution is by controlling the motion of counterions or electrolyte friction effects.

  8. Single electron charging and transport in silicon rich oxide

    Energy Technology Data Exchange (ETDEWEB)

    Yu Zhenrui; Aceves-Mijares, Mariano; Cabrera, Marco Antonio Ipina [Department of Electronics, INAOE, Apartado 51, Puebla, Puebla 72000 (Mexico)

    2006-08-14

    Single electron charging and single electron tunnelling effects were observed in silicon rich oxide (SRO). The devices used in this study have an Al/SRO/Si metal-oxide-semiconductor-like structure, where the SRO layer was deposited using low pressure chemical vapour deposition. Two types of Si nanodots (NDs), interface NDs and bulk NDs, were identified by transmission electron microscopy measurements. Under electric field, charges from the Si substrate are transferred into the interface NDs that locate at the interface, and each interface ND traps only one carrier. As the voltage increases, conduction paths between the Al electrode and the silicon substrate are formed, and the conduction of electrons is via sequential tunnelling through the bulk NDs. Due to the Coulomb blockade effect, only one electron tunnels on each nanodot at a specific electric field. The transport of the electrons through the Si nanodots is due to the Poole-Frenkel mechanism in the voltage regime studied.

  9. Charge transport model to predict intrinsic reliability for dielectric materials

    Energy Technology Data Exchange (ETDEWEB)

    Ogden, Sean P. [Howard P. Isermann Department of Chemical and Biological Engineering, Rensselaer Polytechnic Institute, Troy, New York 12180 (United States); GLOBALFOUNDRIES, 400 Stonebreak Rd. Ext., Malta, New York 12020 (United States); Borja, Juan; Plawsky, Joel L., E-mail: plawsky@rpi.edu; Gill, William N. [Howard P. Isermann Department of Chemical and Biological Engineering, Rensselaer Polytechnic Institute, Troy, New York 12180 (United States); Lu, T.-M. [Department of Physics, Rensselaer Polytechnic Institute, Troy, New York 12180 (United States); Yeap, Kong Boon [GLOBALFOUNDRIES, 400 Stonebreak Rd. Ext., Malta, New York 12020 (United States)

    2015-09-28

    Several lifetime models, mostly empirical in nature, are used to predict reliability for low-k dielectrics used in integrated circuits. There is a dispute over which model provides the most accurate prediction for device lifetime at operating conditions. As a result, there is a need to transition from the use of these largely empirical models to one built entirely on theory. Therefore, a charge transport model was developed to predict the device lifetime of low-k interconnect systems. The model is based on electron transport and donor-type defect formation. Breakdown occurs when a critical defect concentration accumulates, resulting in electron tunneling and the emptying of positively charged traps. The enhanced local electric field lowers the barrier for electron injection into the dielectric, causing a positive feedforward failure. The charge transport model is able to replicate experimental I-V and I-t curves, capturing the current decay at early stress times and the rapid current increase at failure. The model is based on field-driven and current-driven failure mechanisms and uses a minimal number of parameters. All the parameters have some theoretical basis or have been measured experimentally and are not directly used to fit the slope of the time-to-failure versus applied field curve. Despite this simplicity, the model is able to accurately predict device lifetime for three different sources of experimental data. The simulation's predictions at low fields and very long lifetimes show that the use of a single empirical model can lead to inaccuracies in device reliability.

  10. Simulating charge transport to understand the spectral response of Swept Charge Devices

    CERN Document Server

    Athiray, P S; Narendranath, S; Gow, J P D

    2015-01-01

    Swept Charge Devices (SCD) are novel X-ray detectors optimized for improved spectral performance without any demand for active cooling. The Chandrayaan-1 X-ray Spectrometer (C1XS) experiment onboard the Chandrayaan-1 spacecraft used an array of SCDs to map the global surface elemental abundances on the Moon using the X-ray fluorescence (XRF) technique. The successful demonstration of SCDs in C1XS spurred an enhanced version of the spectrometer on Chandrayaan-2 using the next-generation SCD sensors. The objective of this paper is to demonstrate validation of a physical model developed to simulate X-ray photon interaction and charge transportation in a SCD. The model helps to understand and identify the origin of individual components that collectively contribute to the energy-dependent spectral response of the SCD. Furthermore, the model provides completeness to various calibration tasks, such as generating spectral response matrices (RMFs - redistribution matrix files), estimating efficiency, optimizing event...

  11. Light-Induced Charge Transport within a Single Asymmetric Nanowire

    Energy Technology Data Exchange (ETDEWEB)

    LIU, CHONG; HWANG, YUN YEONG; JEONG, HOON EIU; YANG, PEIDONG

    2011-01-21

    Artificial photosynthetic systems using semiconductor materials have been explored for more than three decades in order to store solar energy in chemical fuels such as hydrogen. By mimicking biological photosynthesis with two light-absorbing centers that relay excited electrons in a nanoscopic space, a dual-band gap photoelectrochemical (PEC) system is expected to have higher theoretical energy conversion efficiency than a single band gap system. This work demonstrates the vectorial charge transport of photo-generated electrons and holes within a single asymmetric Si/TiO2 nanowire using Kelvin probe force microscopy (KPFM). Under UV illumination, higher surface potential was observed on the n-TiO₂ side, relative to the potential of the p-Si side, as a result of majority carriers’ recombination at the Si/TiO₂ interface. These results demonstrate a new approach to investigate charge separation and transport in a PEC system. This asymmetric nanowire heterostructure, with a dual band gap configuration and simultaneously exposed anode and cathode surfaces represents an ideal platform for the development of technologies for the generation of solar fuels, although better photoanode materials remain to be discovered.

  12. Thermally activated charge transport in microbial protein nanowires.

    Science.gov (United States)

    Lampa-Pastirk, Sanela; Veazey, Joshua P; Walsh, Kathleen A; Feliciano, Gustavo T; Steidl, Rebecca J; Tessmer, Stuart H; Reguera, Gemma

    2016-03-24

    The bacterium Geobacter sulfurreducens requires the expression of conductive protein filaments or pili to respire extracellular electron acceptors such as iron oxides and uranium and to wire electroactive biofilms, but the contribution of the protein fiber to charge transport has remained elusive. Here we demonstrate efficient long-range charge transport along individual pili purified free of metal and redox organic cofactors at rates high enough to satisfy the respiratory rates of the cell. Carrier characteristics were within the orders reported for organic semiconductors (mobility) and inorganic nanowires (concentration), and resistivity was within the lower ranges reported for moderately doped silicon nanowires. However, the pilus conductance and the carrier mobility decreased when one of the tyrosines of the predicted axial multistep hopping path was replaced with an alanine. Furthermore, low temperature scanning tunneling microscopy demonstrated the thermal dependence of the differential conductance at the low voltages that operate in biological systems. The results thus provide evidence for thermally activated multistep hopping as the mechanism that allows Geobacter pili to function as protein nanowires between the cell and extracellular electron acceptors.

  13. Mixed quantum-classical dynamics for charge transport in organics.

    Science.gov (United States)

    Wang, Linjun; Prezhdo, Oleg V; Beljonne, David

    2015-05-21

    Charge transport plays a crucial role in the working principle of most opto-electronic and energy devices. This is especially true for organic materials where the first theoretical models date back to the 1950s and have continuously evolved ever since. Most of these descriptions rely on perturbation theory to treat small interactions in the Hamiltonian. In particular, applying a perturbative treatment to the electron-phonon and electron-electron coupling results in the band and hopping models, respectively, the signature of which is conveyed by a characteristic temperature dependence of mobility. This perspective describes recent progress of studying charge transport in organics using mixed quantum-classical dynamics techniques, including mean field and surface hopping theories. The studies go beyond the perturbation treatments and represent the processes explicitly in the time-domain, as they occur in real life. The challenges, advantages, and disadvantages of both approaches are systematically discussed. Special focus is dedicated to the temperature dependence of mobility, the role of local and nonlocal electron-phonon couplings, as well as the interplay between electronic and electron-phonon interactions.

  14. Exciton transport, charge extraction, and loss mechanisms in organic photovoltaics

    Science.gov (United States)

    Scully, Shawn Ryan

    Organic photovoltaics have attracted significant interest over the last decade due to their promise as clean low-cost alternatives to large-scale electric power generation such as coal-fired power, natural gas, and nuclear power. Many believe power conversion efficiency targets of 10-15% must be reached before commercialization is possible. Consequently, understanding the loss mechanisms which currently limit efficiencies to 4-5% is crucial to identify paths to reach higher efficiencies. In this work, we investigate the dominant loss mechanisms in some of the leading organic photovoltaic architectures. In the first class of architectures, which include planar heterojunctions and bulk heterojunctions with large domains, efficiencies are primarily limited by the distance photogenerated excitations (excitons) can be transported (termed the exciton diffusion length) to a heterojunction where the excitons may dissociate. We will discuss how to properly measure the exciton diffusion length focusing on the effects of optical interference and of energy transfer when using fullerenes as quenching layers and show how this explains the variety of diffusion lengths reported for the same material. After understanding that disorder and defects limit exciton diffusion lengths, we suggest some approaches to overcome this. We then extensively investigate the use of long-range resonant energy transfer to increase exciton harvesting. Using simulations and experiments as support, we discuss how energy transfer can be engineered into architectures to increase the distance excitons can be harvested. In an experimental model system, DOW Red/PTPTB, we will show how the distance excitons are harvested can be increased by almost an order of magnitude up to 27 nm from a heterojunction and give design rules and extensions of this concept for future architectures. After understanding exciton harvesting limitations we will look at other losses that are present in planar heterojunctions. One of

  15. ULF Waves and Diffusive Radial Transport of Charged Particles

    Science.gov (United States)

    Ali, Ashar Fawad

    The Van Allen radiation belts contain highly energetic particles which interact with a variety of plasma and magnetohydrodynamic (MHD) waves. Waves in the ultra low-frequency (ULF) range play an important role in the loss and acceleration of energetic particles. Considering the geometry of the geomagnetic field, charged particles trapped in the inner magnetosphere undergo three distinct types of periodic motions; an adiabatic invariant is associated with each type of motion. The evolution of the phase space density of charged particles in the magnetosphere in the coordinate space of the three adiabatic invariants is modeled by the Fokker-Planck equation. If we assume that the first two adiabatic invariants are conserved while the third invariant is violated, then the general Fokker-Planck equation reduces to a radial diffusion equation with the radial diffusion coefficient quantifying the rate of the radial diffusion of charged particles, including contributions from perturbations in both the magnetic and the electric fields. This thesis investigates two unanswered questions about ULF wave-driven radial transport of charged particles. First, how important are the ULF fluctuations in the magnetic field compared with the ULF fluctuations in the electric field in driving the radial diffusion of charged particles in the Earth's inner magnetosphere? It has generally been accepted that magnetic field perturbations dominate over electric field perturbations, but several recently published studies suggest otherwise. Second, what is the distribution of ULF wave power in azimuth, and how does ULF wave power depend upon radial distance and the level of geomagnetic activity? Analytic treatments of the diffusion coefficients generally assume uniform distribution of power in azimuth, but in situ measurements suggest that this may not be the case. We used the magnetic field data from the Combined Release and Radiation Effects Satellite (CRRES) and the electric and the magnetic

  16. Charge carrier transport properties in layer structured hexagonal boron nitride

    Directory of Open Access Journals (Sweden)

    T. C. Doan

    2014-10-01

    Full Text Available Due to its large in-plane thermal conductivity, high temperature and chemical stability, large energy band gap (˜ 6.4 eV, hexagonal boron nitride (hBN has emerged as an important material for applications in deep ultraviolet photonic devices. Among the members of the III-nitride material system, hBN is the least studied and understood. The study of the electrical transport properties of hBN is of utmost importance with a view to realizing practical device applications. Wafer-scale hBN epilayers have been successfully synthesized by metal organic chemical deposition and their electrical transport properties have been probed by variable temperature Hall effect measurements. The results demonstrate that undoped hBN is a semiconductor exhibiting weak p-type at high temperatures (> 700 °K. The measured acceptor energy level is about 0.68 eV above the valence band. In contrast to the electrical transport properties of traditional III-nitride wide bandgap semiconductors, the temperature dependence of the hole mobility in hBN can be described by the form of μ ∝ (T/T0−α with α = 3.02, satisfying the two-dimensional (2D carrier transport limit dominated by the polar optical phonon scattering. This behavior is a direct consequence of the fact that hBN is a layer structured material. The optical phonon energy deduced from the temperature dependence of the hole mobility is ħω = 192 meV (or 1546 cm-1, which is consistent with values previously obtained using other techniques. The present results extend our understanding of the charge carrier transport properties beyond the traditional III-nitride semiconductors.

  17. Nonequilibrium charge susceptibility and dynamical conductance: identification of scattering processes in quantum transport.

    Science.gov (United States)

    Ness, H; Dash, L K

    2012-03-23

    We calculate the nonequilibrium charge transport properties of nanoscale junctions in the steady state and extend the concept of charge susceptibility to the nonequilibrium conditions. We show that the nonequilibrium charge susceptibility is related to the nonlinear dynamical conductance. In spectroscopic terms, both contain the same features versus applied bias when charge fluctuation occurs in the corresponding electronic resonances. However, we show that, while the conductance exhibits features at biases corresponding to inelastic scattering with no charge fluctuations, the nonequilibrium charge susceptibility does not. We suggest that measuring both the nonequilibrium conductance and charge susceptibility in the same experiment will permit us to differentiate between different scattering processes in quantum transport.

  18. An LP-based heuristic for the fixed charge transportation problem

    DEFF Research Database (Denmark)

    Klose, Andreas

    2007-01-01

    The fixed charge transportation problem consists in finding a minimum cost network flow from a set of suppliers to a set of customers. Beside costs proportional to quantities transported, transportation costs also include a fixed charge. The paper describes a linear programming based heuristic...

  19. The thermoballistic transport model a novel approach to charge carrier transport in semiconductors

    CERN Document Server

    Lipperheide, Reinhard

    2014-01-01

    The book presents a comprehensive survey of the thermoballistic approach to charge carrier transport in semiconductors. This semi-classical approach, which the authors have developed over the past decade, bridges the gap between the opposing drift-diffusion and ballistic  models of carrier transport. While incorporating basic features of the latter two models, the physical concept underlying the thermoballistic approach constitutes a novel, unifying scheme. It is based on the introduction of "ballistic configurations" arising from a random partitioning of the length of a semiconducting sample into ballistic transport intervals. Stochastic averaging of the ballistic carrier currents over the ballistic configurations results in a position-dependent thermoballistic current, which is the key element of the thermoballistic concept and forms  the point of departure for the calculation of all relevant transport properties. In the book, the thermoballistic concept and its implementation are developed in great detai...

  20. Microscopic theory on charge transports of a correlated multiorbital system

    Science.gov (United States)

    Arakawa, Naoya

    2016-07-01

    Current vertex correction (CVC), the backflowlike correction to the current, comes from conservation laws, and the CVC due to electron correlation contains information about many-body effects. However, it has been little understood how the CVC due to electron correlation affects the charge transports of a correlated multiorbital system. To improve this situation, I studied the in-plane resistivity ρa b and the Hall coefficient in the weak-field limit RH, in addition to the magnetic properties and the electronic structure, for a t2 g-orbital Hubbard model on a square lattice in a paramagnetic state away from or near an antiferromagnetic (AF) quantum-critical point (QCP) in the fluctuation-exchange (FLEX) approximation with the CVCs arising from the self-energy (Σ ), the Maki-Thompson (MT) irreducible four-point vertex function, and the main terms of the Aslamasov-Larkin (AL) one. Then, I found three main results about the CVCs. First, the main terms of the AL CVC do not qualitatively change the results obtained in the FLEX approximation with the Σ CVC and the MT CVC. Second, ρa b and RH near the AF QCP have a high-temperature region, governed mainly by the Σ CVC, and a low-temperature region, governed mainly by the Σ CVC and the MT CVC. Third, in case away from the AF QCP, the MT CVC leads to a considerable effect on only RH at low temperatures, although RH at high temperatures and ρa b at all temperatures considered are sufficiently described by including only the Σ CVC. Those findings reveal several aspects of many-body effects on the charge transports of a correlated multiorbital system. I also achieved the qualitative agreement with several experiments of Sr2RuO4 or Sr2Ru0.975Ti0.025O4 . Moreover, I showed several better points of this theory than other theories.

  1. Material simulation of charge carrier transport properties of polymer dielectrics

    Science.gov (United States)

    Unge, Mikael; Christen, Thomas; Törnkvist, Christer; ABB Corporate Research Team

    To understand electron and hole transport in solid material requires to know its electronic properties, i.e. the density of states (DOS) and whether the states are spatially localized or delocalized. The states closest to the band edges may be localized, states further away can be delocalized. This transition from localized to delocalized states determines the mobility edge, above the mobility edge the mobility is expected to be high. A real polymer is never perfect; it contains a number of oxidative states, bonding defects and molecular impurities. These imperfections yield electronic states that can appear in the band gap of the polymer, traps. Traps can be shallow, i.e. close to the band edges, from these states the charge carrier easily can jump to a state in the band edge or another shallow state. Other traps can be deep, in these states it is likely that the charge carrier remains and become immobile. All these properties related to the electronic structure of the polymer, including its defects, affects the conductivity of the polymer. Linear scaling Density Functional Theory has been applied to calculate electronic structure of amorphous polyethylene. In particular DOS, trap levels and mobility edges are studied.

  2. Charge transport in single CuO nanowires

    Energy Technology Data Exchange (ETDEWEB)

    Wu, Junnan; Yin, Bo; Wu, Fei; Myung, Yoon; Banerjee, Parag, E-mail: parag.banerjee@wustl.edu [Department of Mechanical Engineering and Materials Science, One Brookings Drive, Washington University, St. Louis, Missouri 63130 (United States)

    2014-11-03

    Charge transport in single crystal, p-type cupric oxide (CuO) nanowire (NW) was studied through temperature based (120 K–400 K) current-voltage measurements. CuO NW with a diameter of 85 nm was attached to Au electrodes 2.25 μm apart, using dielectrophoresis. At low electrical field (<0.89 × 10{sup 3 }V/cm), an ohmic conduction is observed with an activation energy of 272 meV. The injected electrons fill traps with an average energy, E{sub T} = 26.6 meV and trap density, N{sub T} = 3.4 × 10{sup 15 }cm{sup −3}. After the traps are saturated, space charge limited current mechanism becomes dominant. For 120 K ≤ T ≤ 210 K phonon scattering limits mobility. For T ≥ 220 K, a thermally activated mobility is observed and is attributed to small polaron hopping with an activation energy of 44 meV. This mechanism yields a hole mobility of 0.0015 cm{sup 2}/V s and an effective hole concentration of 4 × 10{sup 18 }cm{sup −3} at 250 K.

  3. Charge transport in single CuO nanowires

    Science.gov (United States)

    Wu, Junnan; Yin, Bo; Wu, Fei; Myung, Yoon; Banerjee, Parag

    2014-11-01

    Charge transport in single crystal, p-type cupric oxide (CuO) nanowire (NW) was studied through temperature based (120 K-400 K) current-voltage measurements. CuO NW with a diameter of 85 nm was attached to Au electrodes 2.25 μm apart, using dielectrophoresis. At low electrical field (conduction is observed with an activation energy of 272 meV. The injected electrons fill traps with an average energy, ET = 26.6 meV and trap density, NT = 3.4 × 1015 cm-3. After the traps are saturated, space charge limited current mechanism becomes dominant. For 120 K ≤ T ≤ 210 K phonon scattering limits mobility. For T ≥ 220 K, a thermally activated mobility is observed and is attributed to small polaron hopping with an activation energy of 44 meV. This mechanism yields a hole mobility of 0.0015 cm2/V s and an effective hole concentration of 4 × 1018 cm-3 at 250 K.

  4. Magnetic fields facilitate DNA-mediated charge transport

    CERN Document Server

    Wong, Jiun Ru; Shu, Jian-Jun; Shao, Fangwei

    2015-01-01

    Exaggerate radical-induced DNA damage under magnetic fields is of great concerns to medical biosafety and to bio-molecular device based upon DNA electronic conductivity. In this report, the effect of applying an external magnetic field (MF) on DNA-mediated charge transport (CT) was investigated by studying guanine oxidation by a kinetics trap (8CPG) via photoirradiation of anthraquinone (AQ) in the presence of an external MF. Positive enhancement in CT efficiencies was observed in both the proximal and distal 8CPG after applying a static MF of 300 mT. MF assisted CT has shown sensitivities to magnetic field strength, duplex structures, and the integrity of base pair stacking. MF effects on spin evolution of charge injection upon AQ irradiation and alignment of base pairs to CT-active conformation during radical propagation were proposed to be the two major factors that MF attributed to facilitate DNA-mediated CT. Herein, our results suggested that the electronic conductivity of duplex DNA can be enhanced by a...

  5. Charge Transport Mechanism in Thin Cuticles Holding Nandi Flame Seeds

    Directory of Open Access Journals (Sweden)

    Wycliffe K. Kipnusu

    2009-01-01

    Full Text Available Metal-sample-metal sandwich configuration has been used to investigate DC conductivity in 4 m thick Nandi flame [Spathodea campanulata P. Beauv.] seed cuticles. - characteristics showed ohmic conduction at low fields and space charge limited current at high fields. Charge mobility in ohmic region was 4.06×10−5(m2V−1s−1. Temperature-dependent conductivity measurements have been carried out in the temperature range 320 K 450 K. Activation energy within a temperature of 320 K–440 K was about 0.86 eV. Variable range hopping (VRH is the main current transport mechanism at the range of 330–440 K. The VRH mechanism was analyzed based on Mott theory and the Mott parameters: density of localized states near the Fermi-level N(≈9.04×1019(eV−1cm−3 and hopping distance ≈1.44×10−7 cm, while the hopping energy ( was in the range of 0.72 eV–0.98 eV.

  6. Charge transport through a cardan-joint molecule.

    Science.gov (United States)

    Ruben, Mario; Landa, Aitor; Lörtscher, Emanuel; Riel, Heike; Mayor, Marcel; Görls, Helmar; Weber, Heiko B; Arnold, Andreas; Evers, Ferdinand

    2008-12-01

    The charge transport through a single ruthenium atom clamped by two terpyridine hinges is investigated, both experimentally and theoretically. The metal-bis(terpyridyl) core is equipped with rigid, conjugated linkers of para-acetyl-mercapto phenylacetylene to establish electrical contact in a two-terminal configuration using Au electrodes. The structure of the [Ru(II)(L)(2)](PF(6))(2) molecule is determined using single-crystal X-ray crystallography, which yields good agreement with calculations based on density functional theory (DFT). By means of the mechanically controllable break-junction technique, current-voltage (I-V), characteristics of [Ru(II)(L)(2)](PF(6))(2) are acquired on a single-molecule level under ultra-high vacuum (UHV) conditions at various temperatures. These results are compared to ab initio transport calculations based on DFT. The simulations show that the cardan-joint structural element of the molecule controls the magnitude of the current. Moreover, the fluctuations in the cardan angle leave the positions of steps in the I-V curve largely invariant. As a consequence, the experimental I-V characteristics exhibit lowest-unoccupied-molecular-orbit-based conductance peaks at particular voltages, which are also found to be temperature independent.

  7. Intrinsic slow charge response in the perovskite solar cells: Electron and ion transport

    Energy Technology Data Exchange (ETDEWEB)

    Shi, Jiangjian; Xu, Xin; Zhang, Huiyin; Luo, Yanhong; Li, Dongmei; Meng, Qingbo, E-mail: qbmeng@iphy.ac.cn [Key Laboratory for Renewable Energy, Chinese Academy of Sciences, Beijing 100190 (China); Beijing Key Laboratory for New Energy Materials and Devices, Beijing 100190 (China); Institute of Physics, Chinese Academy of Sciences, Beijing 100190 (China)

    2015-10-19

    The intrinsic charge response and hysteresis characteristic in the perovskite solar cell has been investigated by an electrically modulated transient photocurrent technology. An ultraslow charge response process in the timescale of seconds is observed, which can be well explained by the ion migration in the perovskite CH{sub 3}NH{sub 3}PbI{sub 3} film driven by multiple electric fields derived from the heterojunction depletion charge, the external modulation, and the accumulated ion charge. Furthermore, theoretical calculation of charge transport reveals that the hysteresis behavior is also significantly influenced by the interfacial charge extraction velocity and the carrier transport properties inside the cell.

  8. Modeling energy and charge transports in pi-conjugated systems

    Science.gov (United States)

    Shin, Yongwoo

    Carbon based pi-conjugated materials, such as conducting polymers, fullerene, carbon nanotubes, graphene, and conjugated dendrimers have attracted wide scientific attentions in the past three decades. This work presents the first unified model Hamiltonian that can accurately capture the low-energy excitations among all these pi-conjugated systems, even with the presence of defects and heterogeneous sites. Two transferable physical parameters are incorporated into the Su-Schrieffer-Heeger Hamiltonian to model conducting polymers beyond polyacetylene: the parameter gamma scales the electronphonon coupling strength in aromatic rings and the other parameter epsilon specifies the heterogeneous core charges. This generic Hamiltonian predicts the fundamental band gaps of polythiophene, polypyrrole, polyfuran, poly-(p-phenylene), poly-(p-phenylene vinylene), polyacenes, fullerene, carbon nanotubes, graphene, and graphene nanoribbons with an accuracy exceeding time-dependent density functional theory. Its computational costs for moderate-length polymer chains are more than eight orders of magnitude lower than first-principles approaches. The charge and energy transports along -conjugated backbones can be modeled on the adiabatic potential energy surface. The adiabatic minimum-energy path of a self-trapped topological soliton is computed for trans-polyacetylene. The frequently cited activation barrier via a ridge shift of the hyper-tangent order parameter overestimates its true value by 14 orders of magnitude. Self-trapped solitons migrate along the Goldstone mode direction with continuously adjusted amplitudes so that a small-width soliton expands and a large-width soliton shrinks when they move uphill. A soliton with the critical width may migrate without any amplitude modifications. In an open chain as solitons move from the chain center toward a chain edge, the minimum-energy path first follows a tilted washboard. Such a generic constrained Goldstone mode relaxation

  9. Charge transport through one-dimensional Moiré crystals

    Science.gov (United States)

    Bonnet, Roméo; Lherbier, Aurélien; Barraud, Clément; Rocca, Maria Luisa Della; Lafarge, Philippe; Charlier, Jean-Christophe

    2016-01-01

    Moiré superlattices were generated in two-dimensional (2D) van der Waals heterostructures and have revealed intriguing electronic structures. The appearance of mini-Dirac cones within the conduction and valence bands of graphene is one of the most striking among the new quantum features. A Moiré superstructure emerges when at least two periodic sub-structures superimpose. 2D Moiré patterns have been particularly investigated in stacked hexagonal 2D atomic lattices like twisted graphene layers and graphene deposited on hexagonal boron-nitride. In this letter, we report both experimentally and theoretically evidence of superlattices physics in transport properties of one-dimensional (1D) Moiré crystals. Rolling-up few layers of graphene to form a multiwall carbon nanotube adds boundaries conditions that can be translated into interference fringes-like Moiré patterns along the circumference of the cylinder. Such a 1D Moiré crystal exhibits a complex 1D multiple bands structure with clear and robust interband quantum transitions due to the presence of mini-Dirac points and pseudo-gaps. Our devices consist in a very large diameter (>80 nm) multiwall carbon nanotubes of high quality, electrically connected by metallic electrodes acting as charge reservoirs. Conductance measurements reveal the presence of van Hove singularities assigned to 1D Moiré superlattice effect and illustrated by electronic structure calculations.

  10. Mass and charge transport in IPMC actuators with fractal interfaces

    Science.gov (United States)

    Chang, Longfei; Wu, Yucheng; Zhu, Zicai; Li, Heng

    2016-04-01

    Ionic Polymer-Metal Composite (IPMC) actuators have been attracting a growing interest in extensive applications, which consequently raises the demands on the accuracy of its theoretical modeling. For the last few years, rough landscape of the interface between the electrode and the ionic membrane of IPMC has been well-documented as one of the key elements to ensure a satisfied performance. However, in most of the available work, the interface morphology of IPMC was simplified with structural idealization, which lead to perplexity in the physical interpretation on its interface mechanism. In this paper, the quasi-random rough interface of IPMC was described with fractal dimension and scaling parameters. And the electro-chemical field was modeled by Poisson equation and a properly simplified Nernst-Planck equation set. Then, by simulation with Finite Element Method, a comprehensive analysis on he inner mass and charge transportation in IPMC actuators with different fractal interfaces was provided, which may be further adopted to instruct the performance-oriented interface design for ionic electro-active actuators. The results also verified that rough interface can impact the electrical and mechanical response of IPMC, not only from the respect of the real surface increase, but also from mass distribution difference caused by the complexity of the micro profile.

  11. Charge transport through one-dimensional Moiré crystals.

    Science.gov (United States)

    Bonnet, Roméo; Lherbier, Aurélien; Barraud, Clément; Della Rocca, Maria Luisa; Lafarge, Philippe; Charlier, Jean-Christophe

    2016-01-20

    Moiré superlattices were generated in two-dimensional (2D) van der Waals heterostructures and have revealed intriguing electronic structures. The appearance of mini-Dirac cones within the conduction and valence bands of graphene is one of the most striking among the new quantum features. A Moiré superstructure emerges when at least two periodic sub-structures superimpose. 2D Moiré patterns have been particularly investigated in stacked hexagonal 2D atomic lattices like twisted graphene layers and graphene deposited on hexagonal boron-nitride. In this letter, we report both experimentally and theoretically evidence of superlattices physics in transport properties of one-dimensional (1D) Moiré crystals. Rolling-up few layers of graphene to form a multiwall carbon nanotube adds boundaries conditions that can be translated into interference fringes-like Moiré patterns along the circumference of the cylinder. Such a 1D Moiré crystal exhibits a complex 1D multiple bands structure with clear and robust interband quantum transitions due to the presence of mini-Dirac points and pseudo-gaps. Our devices consist in a very large diameter (>80 nm) multiwall carbon nanotubes of high quality, electrically connected by metallic electrodes acting as charge reservoirs. Conductance measurements reveal the presence of van Hove singularities assigned to 1D Moiré superlattice effect and illustrated by electronic structure calculations.

  12. Charge transport and recombination in polyspirobifluorene blue light-emitting diodes

    NARCIS (Netherlands)

    Nicolai, H.T.; Hof, A.; Oosthoek, J.L.M.; Blom, P.W.M.

    2011-01-01

    The charge transport in blue light-emitting polyspirobifluorene is investigated by both steady-state current-voltage measurements and transient electroluminescence. Both measurement techniques yield consistent results and show that the hole transport is space-charge limited. The electron current is

  13. ABCD-Type Law for Charged-Particle Beam Transport in Paraxial Approximation

    Institute of Scientific and Technical Information of China (English)

    陈宝信; 孙别和

    2003-01-01

    Based on the similarity between charged-particle beam transversal transport and transmission of ellipse Gaussian light beam in paraxial approximation, it is shown that charged-particle beam transversal transport in real space is governed by the ABCD-type law for a complex curvature radius of the charged-particle beam in which the beam transverse emittance plays the role of wavelength; from this, a novel technique for characterizing charged-particle beam is proposed. Finally, this analogy provides an insight observation that it is hopeful to attain possible coherent charged-particle beam in favourable accelerator environment.

  14. Charge transport model in nanodielectric composites based on quantum tunneling mechanism and dual-level traps

    Science.gov (United States)

    Li, Guochang; Chen, George; Li, Shengtao

    2016-08-01

    Charge transport properties in nanodielectrics present different tendencies for different loading concentrations. The exact mechanisms that are responsible for charge transport in nanodielectrics are not detailed, especially for high loading concentration. A charge transport model in nanodielectrics has been proposed based on quantum tunneling mechanism and dual-level traps. In the model, the thermally assisted hopping (TAH) process for the shallow traps and the tunnelling process for the deep traps are considered. For different loading concentrations, the dominant charge transport mechanisms are different. The quantum tunneling mechanism plays a major role in determining the charge conduction in nanodielectrics with high loading concentrations. While for low loading concentrations, the thermal hopping mechanism will dominate the charge conduction process. The model can explain the observed conductivity property in nanodielectrics with different loading concentrations.

  15. The effect of surface transport on water desalination by porous electrodes undergoing capacitive charging

    CERN Document Server

    Shocron, Amit N

    2016-01-01

    Capacitive deionization (CDI) is a technology in which water is desalinated by ion electrosorption into the electric double layers (EDLs) of charging porous electrodes. In recent years significant advances have been made in modeling the charge and salt dynamics in a CDI cell, but the possible effect of surface transport within diffuse EDLs on these dynamics has not been investigated. We here present theory which includes surface transport in describing the dynamics of a charging CDI cell. Through our numerical solution to the presented models, the possible effect of surface transport on the CDI process is elucidated. While at some model conditions surface transport enhances the rate of CDI cell charging, counter-intuitively this additional transport pathway is found to slow down cell charging at other model conditions.

  16. Dopant-induced crossover from 1D to 3D charge transport in conjugated polymers

    OpenAIRE

    Reedijk, JA; Martens, HCF; Brom, HB Hans; Michels, MAJ Thijs

    1999-01-01

    The interplay between inter- and intra-chain charge transport in bulk polythiophene in the hopping regime has been clarified by studying the conductivity as a function of frequency (up to 3 THz), temperature and doping level. We present a model which quantitatively explains the observed crossover from quasi-one-dimensional transport to three-dimensional hopping conduction with increasing doping level. At high frequencies the conductivity is dominated by charge transport on one-dimensional con...

  17. Charge transport optimization in CZT ring-drift detectors

    Science.gov (United States)

    Boothman, V.; Alruhaili, A.; Perumal, V.; Sellin, P.; Lohstroh, A.; Sawhney, K.; Kachanov, S.

    2015-12-01

    Ring-drift design has been applied to large (7.5~\\text{mm}× 7.5~\\text{mm}× 2.3 mm) cadmium zinc telluride (CZT) devices. This low-noise, single-carrier-sensing configuration is the gold standard for spectroscopic silicon x-ray detectors. By combining the advantages of ring-drift with the high quantum efficiency and room-temperature operating capabilities of CZT, a simple and compact device for high-resolution spectroscopy of x-rays in the range 50-500 keV can be created. Quality of CZT crystals has improved greatly in recent years and electron-only sensing overcomes the problem of inherently poor hole transport in II-VI semiconductors. The spatial response of our 3-ring CZT device was studied by microbeam scanning while the voltages applied to all electrodes were systematically varied. Maximum active radius extended to 2.3 mm, beyond the second ring. Resolution was limited by electronic noise. Our results show that the lateral field and its ratio to the bulk field exert a crucial influence on active area, peak position and sensitivity. CZT and the device geometry were modelled in 3D with Sentaurus TCAD. Line scans were simulated and trends in performance with bias conditions matched experimental data, validating the model. We aimed to optimize the resolution, sensitivity and active radius of the device. Fields and charge drift were visualized and the active volume was mapped in 3D to improve understanding of the factors governing performance including number of rings, their widths, positions and bias.

  18. Beamline for low-energy transport of highly charged ions at HITRAP

    Energy Technology Data Exchange (ETDEWEB)

    Andelkovic, Z., E-mail: z.andelkovic@gsi.de [GSI Helmholtzzentrum für Schwerionenforschung, Darmstadt (Germany); Herfurth, F.; Kotovskiy, N. [GSI Helmholtzzentrum für Schwerionenforschung, Darmstadt (Germany); König, K.; Maaß, B.; Murböck, T. [Technische Universität Darmstadt (Germany); Neidherr, D. [GSI Helmholtzzentrum für Schwerionenforschung, Darmstadt (Germany); Schmidt, S. [Technische Universität Darmstadt (Germany); Johannes Gutenberg-Universität Mainz (Germany); Steinmann, J. [GSI Helmholtzzentrum für Schwerionenforschung, Darmstadt (Germany); Hochschule Darmstadt (Germany); Vogel, M.; Vorobjev, G. [GSI Helmholtzzentrum für Schwerionenforschung, Darmstadt (Germany)

    2015-09-21

    A beamline for transport of highly charged ions with energies as low as a few keV/charge has been constructed and commissioned at GSI. Complementary to the existing infrastructure of the HITRAP facility for deceleration of highly charged ions from the GSI accelerator, the new beamline connects the HITRAP ion decelerator and an EBIT with the associated experimental setups. Therefore, the facility can now transport the decelerated heavy highly charged ions to the experiments or supply them offline with medium-heavy highly charged ions from the EBIT, both at energies as low as a few keV/charge. Here we present the design of the 20 m long beamline with the corresponding beam instrumentation, as well as its performance in terms of energy and transport efficiency.

  19. Modeling Transport in Ultrathin Si Nanowires: Charged versus Neutral Impurities

    DEFF Research Database (Denmark)

    Rurali, Riccardo; Markussen, Troels; Suné, Jordi;

    2008-01-01

    of this effect are obtained by computing the electronic transmission through wires with either charged or neutral P and B dopants. The dopant potential is obtained from density functional theory (DFT) calculations. Contrary to the neutral case, the transmission through charged dopants cannot be converged within...

  20. Surface charge-specific interactions between polymer nanoparticles and ABC transporters in Caco-2 cells

    NARCIS (Netherlands)

    Bhattacharjee, S.; Opstal, van E.J.; Alink, G.M.; Marcelis, A.T.M.; Zuilhof, H.; Rietjens, I.M.C.M.

    2013-01-01

    The surface charge-dependent transport of polymeric nanoparticles (PNPs) across Caco-2 monolayers grown on transwell culture systems as an in vitro model for intestinal transport was tested. The transport of well-characterized, monodisperse, and fluorescent tri-block copolymer nanoparticles (TCNPs/s

  1. Numerical computation of discrete differential scattering cross sections for Monte Carlo charged particle transport

    Energy Technology Data Exchange (ETDEWEB)

    Walsh, Jonathan A., E-mail: walshjon@mit.edu [Department of Nuclear Science and Engineering, Massachusetts Institute of Technology, 77 Massachusetts Avenue, 24-107, Cambridge, MA 02139 (United States); Palmer, Todd S. [Department of Nuclear Engineering and Radiation Health Physics, Oregon State University, 116 Radiation Center, Corvallis, OR 97331 (United States); Urbatsch, Todd J. [XTD-IDA: Theoretical Design, Integrated Design and Assessment, Los Alamos National Laboratory, Los Alamos, NM 87545 (United States)

    2015-12-15

    Highlights: • Generation of discrete differential scattering angle and energy loss cross sections. • Gauss–Radau quadrature utilizing numerically computed cross section moments. • Development of a charged particle transport capability in the Milagro IMC code. • Integration of cross section generation and charged particle transport capabilities. - Abstract: We investigate a method for numerically generating discrete scattering cross sections for use in charged particle transport simulations. We describe the cross section generation procedure and compare it to existing methods used to obtain discrete cross sections. The numerical approach presented here is generalized to allow greater flexibility in choosing a cross section model from which to derive discrete values. Cross section data computed with this method compare favorably with discrete data generated with an existing method. Additionally, a charged particle transport capability is demonstrated in the time-dependent Implicit Monte Carlo radiative transfer code, Milagro. We verify the implementation of charged particle transport in Milagro with analytic test problems and we compare calculated electron depth–dose profiles with another particle transport code that has a validated electron transport capability. Finally, we investigate the integration of the new discrete cross section generation method with the charged particle transport capability in Milagro.

  2. The single-sink fixed-charge transportation problem: Applications and solution methods

    DEFF Research Database (Denmark)

    Goertz, Simon; Klose, Andreas

    2007-01-01

    The single-sink fixed-charge transportation problem (SSFCTP) consists in finding a minimum cost flow from a number of supplier nodes to a single demand node. Shipping costs comprise costs proportional to the amount shipped as well as a fixed-charge. Although the SSFCTP is an important special case...... of the well-known fixed-charge transportation problem, just a few methods for solving this problem have been proposed in the literature. After summarising some applications of this problem arising in manufacturing and transportation, we give an overview on approximation algorithms and worst-case results...

  3. Wettability Modulated Charge Inversion and Ionic Transport in Nanofuidic Channels

    CERN Document Server

    Shaik, Vaseem Akram; Hossain, Syed Sahil; Chakraborty, Suman

    2015-01-01

    We unveil the role of substrate wettability on the reversal in the sign of the interfacial charge distribution in a nanochannel in presence of multivalent ions. In sharp contrast to the prevailing notion that hydrophobic interactions may trivially augment the effective surface charge, we demonstrate that the interplay between surface hydrophobicity and interfacial electrostatics may result in a decrease in the effective interfacial potential, and a consequent charge inversion over regimes of low surface charges. We also show that this phenomenon, in tandem with the interfacial hydrodynamics may non-trivially lead to either augmentation or attenuation or even reversal of the net streaming current, depending on the relevant physical scales involved. These results, supported by Molecular Dynamics simulations and experimental data, may bear far ranging consequences in understanding complex biophysical processes and designing nanofluidic devices and systems involving multivalent counterions.

  4. The role of space charge compensation for ion beam extraction and ion beam transport (invited)

    Energy Technology Data Exchange (ETDEWEB)

    Spädtke, Peter, E-mail: p.spaedtke@gsi.de [GSI Helmholtzzentrum für Schwerionenforschung GmbH (Germany)

    2014-02-15

    Depending on the specific type of ion source, the ion beam is extracted either from an electrode surface or from a plasma. There is always an interface between the (almost) space charge compensated ion source plasma, and the extraction region in which the full space charge is influencing the ion beam itself. After extraction, the ion beam is to be transported towards an accelerating structure in most cases. For lower intensities, this transport can be done without space charge compensation. However, if space charge is not negligible, the positive charge of the ion beam will attract electrons, which will compensate the space charge, at least partially. The final degree of Space Charge Compensation (SCC) will depend on different properties, like the ratio of generation rate of secondary particles and their loss rate, or the fact whether the ion beam is pulsed or continuous. In sections of the beam line, where the ion beam is drifting, a pure electrostatic plasma will develop, whereas in magnetic elements, these space charge compensating electrons become magnetized. The transport section will provide a series of different plasma conditions with different properties. Different measurement tools to investigate the degree of space charge compensation will be described, as well as computational methods for the simulation of ion beams with partial space charge compensation.

  5. Charge transport in organic crystals: critical role of correlated fluctuations unveiled by analysis of Feynman diagrams.

    Science.gov (United States)

    Packwood, Daniel M; Oniwa, Kazuaki; Jin, Tienan; Asao, Naoki

    2015-04-14

    Organic crystals have unique charge transport properties that lie somewhere between delocalised band-type transport and localised hopping transport. In this paper, we use a stochastic tight-binding model to explore how dynamical disorder in organic crystals affects charge transport. By analysing the model in terms of Feynman diagrams (virtual processes), we expose the crucial role of correlated dynamical disorder to the charge transport dynamics in the model at short times in the order of a few hundred femtoseconds. Under correlated dynamical disorder, the random motions of molecules in the crystal allow for low-energy "bonding"-type interactions between neighboring molecular orbitals can persist over long periods of time. On the other hand, the dependence of charge transport on correlated dynamical disorder also tends to localize the charge, as correlated disorder cannot persist far in space. This concept of correlation may be the "missing link" for describing the intermediate regime between band transport and hopping transport that occurs in organic crystals.

  6. Electron transport and dielectric breakdown in silicon nitride using a charge transport model

    Science.gov (United States)

    Ogden, Sean P.; Lu, Toh-Ming; Plawsky, Joel L.

    2016-10-01

    Silicon nitride is an important material used in the electronics industry. As such, the electronic transport and reliability of these materials are important to study and understand. We report on a charge transport model to predict leakage current and failure trends based on previously published data for a stoichiometric silicon nitride dielectric. Failure occurs when the defect density increases to a critical value of approximately 6 × 1025 traps/m3. The model's parameters are determined using voltage ramp data only, and yet, the model is also able to predict constant voltage stress failure over a time scale ranging from minutes to months. The successful fit of the model to the experimental data validates our assumption that the dominant defect in the dielectric is the Si dangling bond, located approximately 2.2 eV below the conduction band. A comparison with previous SiCOH simulations shows SiN and SiCOH have similar defect-related material properties. It is also speculated that, based on the estimated parameter values of 2.75 eV for the defect formation activation energy, the materials' TDDB wear-out are caused by broken Si-H bonds, resulting in Si dangling bond defects.

  7. Simulation of charge transport in pixelated CdTe

    Science.gov (United States)

    Kolstein, M.; Ariño, G.; Chmeissani, M.; De Lorenzo, G.

    2014-12-01

    The Voxel Imaging PET (VIP) Pathfinder project intends to show the advantages of using pixelated semiconductor technology for nuclear medicine applications to achieve an improved image reconstruction without efficiency loss. It proposes designs for Positron Emission Tomography (PET), Positron Emission Mammography (PEM) and Compton gamma camera detectors with a large number of signal channels (of the order of 106). The design is based on the use of a pixelated CdTe Schottky detector to have optimal energy and spatial resolution. An individual read-out channel is dedicated for each detector voxel of size 1 × 1 × 2 mm3 using an application-specific integrated circuit (ASIC) which the VIP project has designed, developed and is currently evaluating experimentally. The behaviour of the signal charge carriers in CdTe should be well understood because it has an impact on the performance of the readout channels. For this purpose the Finite Element Method (FEM) Multiphysics COMSOL software package has been used to simulate the behaviour of signal charge carriers in CdTe and extract values for the expected charge sharing depending on the impact point and bias voltage. The results on charge sharing obtained with COMSOL are combined with GAMOS, a Geant based particle tracking Monte Carlo software package, to get a full evaluation of the amount of charge sharing in pixelated CdTe for different gamma impact points.

  8. Charge transport in amorphous InGaZnO thin-film transistors

    NARCIS (Netherlands)

    Germs, W.C.; Adriaans, W.H.; Tripathi, A.K.; Roelofs, W.S.C.; Cobb, B.; Janssen, R.A.J.; Gelinck, G.H.; Kemerink, M.

    2012-01-01

    We investigate the mechanism of charge transport in indium gallium zinc oxide (a-IGZO), an amorphous metal-oxide semiconductor. We measured the field-effect mobility and the Seebeck coefficient (S=ΔV/ΔT) of a-IGZO in thin-film transistors as a function of charge-carrier density for different tempera

  9. Universal arrhenius temperature activated charge transport in diodes from disordered organic semiconductors

    NARCIS (Netherlands)

    Craciun, N. I.; Wildeman, J.; Blom, P. W. M.

    2008-01-01

    Charge transport models developed for disordered organic semiconductors predict a non-Arrhenius temperature dependence ln(mu) proportional to 1/T(2) for the mobility mu. We demonstrate that in space-charge limited diodes the hole mobility (mu(h)) of a large variety of organic semiconductors shows a

  10. Predictive charge-regulation transport model for nanofiltration from the theory of irreversible processes

    NARCIS (Netherlands)

    Lint, de W.B. Samuel; Benes, Nieck E.

    2004-01-01

    The charge-regulation concept is combined with the theory of irreversible processes to predict multi-component electrolyte transport in nanofiltration membranes. Charging of the membrane surface is described using a 1-pK site-binding model with a triple-layer electrostatic description. Mass transpor

  11. Influence of nanoparticle shape on charge transport and recombination in polymer/nanocrystal solar cells.

    Science.gov (United States)

    Li, Zhe; Wang, Weiyuan; Greenham, Neil C; McNeill, Christopher R

    2014-12-21

    A key consideration for the efficient operation of hybrid solar cells based upon conjugated polymers and inorganic semiconductor nanocrystals is charge transport in the nanocrystal phase. Here we report the results of a study into the charge transport kinetics of polymer/nanocrystal solar cells based on blends poly(3-hexylthiophene) (P3HT) with either CdSe nano-dots or CdSe nano-tetrapods. Transient photocurrent measurements reveal significant differences in the charge transport kinetics of nano-dot and nano-tetrapod hybrid cells, with the charge collection of the P3HT/CdSe nano-dot device severely limited by charge trapping. In comparison the nano-tetrapod cell exhibits significantly reduced charge trapping compared to the nano-dot cell accounting for the improved fill-factor and overall device efficiency. Transient photovoltage measurements have also been employed that demonstrate slower recombination rates in the P3HT/CdSe tetrapod device compared to the P3HT/CdSe dot device. These observations directly identify nanoparticle shape as a critical factor influencing the charge transport and hence recombination in this benchmark hybrid system, confirming the hypothesis that the use of tetrapods improves device performance through an improvement in electron transport in the nanocrystal phase.

  12. Charge carrier transport at the nanoscale: Electron and hole transport in self-assembled discotic liquid crystals: Mobile ionic charges in nanocomposite solid electrolytes

    NARCIS (Netherlands)

    Haverkate, L.A.

    2013-01-01

    This thesis explores some fundamental aspects of charge carrier transport at the nanoscale. The study is divided in two parts. In the first part, the structural, dynamical and vibrational properties of discotic liquid crystals are studied in relation to the potential of these self-assembled ‘mesopha

  13. Role of Molecular Weight Distribution on Charge Transport in Semiconducting Polymers

    KAUST Repository

    Himmelberger, Scott

    2014-10-28

    © 2014 American Chemical Society. Model semiconducting polymer blends of well-controlled molecular weight distributions are fabricated and demonstrated to be a simple method to control intermolecular disorder without affecting intramolecular order or degree of aggregation. Mobility measurements exhibit that even small amounts of low molecular weight material are detrimental to charge transport. Trends in charge carrier mobility can be reproduced by a simple analytical model which indicates that carriers have no preference for high or low molecular weight chains and that charge transport is limited by interchain hopping. These results quantify the role of long polymer tie-chains and demonstrate the need for controlled polydispersity for achieving high carrier mobilities.

  14. Phenomena of charged particles transport in variable magnetic fields

    CERN Document Server

    Savane, S Y; Faza-Barry, M; Vladmir, L

    2002-01-01

    This present work is dedicated to the study of the dynamical phenomena for the transport of ions in the presence of variable magnetic fields in front of the Jupiter wave shock. We obtain the spectrum of the accelerated ions and we study the conditions of acceleration by solving the transport equation in the planetocentric system. We discuss the theoretical results obtained and make a comparison with the experimental parameters in the region of acceleration behind the Jupiter wave shock.

  15. Charge transport in high mobility molecular semiconductors: classical models and new theories.

    Science.gov (United States)

    Troisi, Alessandro

    2011-05-01

    The theories developed since the fifties to describe charge transport in molecular crystals proved to be inadequate for the most promising classes of high mobility molecular semiconductors identified in the recent years, including for example pentacene and rubrene. After reviewing at an elementary level the classical theories, which still provide the language for the understanding of charge transport in these systems, this tutorial review outlines the recent experimental and computational evidence that prompted the development of new theories of charge transport in molecular crystals. A critical discussion will illustrate how very rarely it is possible to assume a charge hopping mechanism for high mobility organic crystals at any temperature. Recent models based on the effect of non-local electron-phonon coupling, dynamic disorder, coexistence of localized and delocalized states are reviewed. Additionally, a few more recent avenues of theoretical investigation, including the study of defect states, are discussed.

  16. A general relationship between disorder, aggregation and charge transport in conjugated polymers

    KAUST Repository

    Noriega, Rodrigo

    2013-08-04

    Conjugated polymer chains have many degrees of conformational freedom and interact weakly with each other, resulting in complex microstructures in the solid state. Understanding charge transport in such systems, which have amorphous and ordered phases exhibiting varying degrees of order, has proved difficult owing to the contribution of electronic processes at various length scales. The growing technological appeal of these semiconductors makes such fundamental knowledge extremely important for materials and process design. We propose a unified model of how charge carriers travel in conjugated polymer films. We show that in high-molecular-weight semiconducting polymers the limiting charge transport step is trapping caused by lattice disorder, and that short-range intermolecular aggregation is sufficient for efficient long-range charge transport. This generalization explains the seemingly contradicting high performance of recently reported, poorly ordered polymers and suggests molecular design strategies to further improve the performance of future generations of organic electronic materials. © 2013 Macmillan Publishers Limited. All rights reserved.

  17. On the Nature of High Field Charge Transport in Reinforced Silicone Dielectrics: Experiment and Simulation

    CERN Document Server

    Huang, Yanhui

    2016-01-01

    The high field charge injection and transport properties in reinforced silicone dielectrics were investigated by measuring the time-dependent space charge distribution and the current under dc conditions up to the breakdown field, and were compared with properties of other dielectric polymers. It is argued that the energy and spatial distribution of localized electronic states are crucial to determining these properties for polymer dielectrics. Tunneling to localized states likely dominates the charge injection process. A transient transport regime arises due to the relaxation of charge carriers into deep traps at the energy band tails, and is successfully verified by a Monte Carlo simulation using the multiple-hopping model. The charge carrier mobility is found to be highly heterogeneous due to non-uniform trapping. The slow moving electron packet exhibits a negative field dependent drift velocity possibly due to the spatial disorder of traps.

  18. On the nature of high field charge transport in reinforced silicone dielectrics: Experiment and simulation

    Science.gov (United States)

    Huang, Yanhui; Schadler, Linda S.

    2016-08-01

    The high field charge injection and transport properties in reinforced silicone dielectrics were investigated by measuring the time-dependent space charge distribution and the current under dc conditions up to the breakdown field and were compared with the properties of other dielectric polymers. It is argued that the energy and spatial distribution of localized electronic states are crucial in determining these properties for polymer dielectrics. Tunneling to localized states likely dominates the charge injection process. A transient transport regime arises due to the relaxation of charge carriers into deep traps at the energy band tails and is successfully verified by a Monte Carlo simulation using the multiple-hopping model. The charge carrier mobility is found to be highly heterogeneous due to the non-uniform trapping. The slow moving electron packet exhibits a negative field dependent drift velocity possibly due to the spatial disorder of traps.

  19. Nonlinear charge transport in bipolar semiconductors due to electron heating

    Energy Technology Data Exchange (ETDEWEB)

    Molina-Valdovinos, S., E-mail: sergiom@fisica.uaz.edu.mx [Universidad Autónoma de Zacatecas, Unidad Académica de Física, Calzada Solidaridad esq. Paseo, La Bufa s/n, CP 98060, Zacatecas, Zac, México (Mexico); Gurevich, Yu.G. [Centro de Investigación y de Estudios Avanzados del IPN, Departamento de Física, Av. IPN 2508, México D.F., CP 07360, México (Mexico)

    2016-05-27

    It is known that when strong electric field is applied to a semiconductor sample, the current voltage characteristic deviates from the linear response. In this letter, we propose a new point of view of nonlinearity in semiconductors which is associated with the electron temperature dependence on the recombination rate. The heating of the charge carriers breaks the balance between generation and recombination, giving rise to nonequilibrium charge carriers concentration and nonlinearity. - Highlights: • A new mechanism of nonlinearity of current-voltage characteristic (CVC) is proposed. • The hot electron temperature violates the equilibrium between electrons and holes. • This violation gives rise to nonequilibrium concentration of electrons and holes. • This leads to nonlinear CVC (along with the heating nonlinearity).

  20. Study of Charge Carrier Transport in GaN Sensors

    Directory of Open Access Journals (Sweden)

    Eugenijus Gaubas

    2016-04-01

    Full Text Available Capacitor and Schottky diode sensors were fabricated on GaN material grown by hydride vapor phase epitaxy and metal-organic chemical vapor deposition techniques using plasma etching and metal deposition. The operational characteristics of these devices have been investigated by profiling current transients and by comparing the experimental regimes of the perpendicular and parallel injection of excess carrier domains. Profiling of the carrier injection location allows for the separation of the bipolar and the monopolar charge drift components. Carrier mobility values attributed to the hydride vapor phase epitaxy (HVPE GaN material have been estimated as μe = 1000 ± 200 cm2/Vs for electrons, and μh = 400 ± 80 cm2/Vs for holes, respectively. Current transients under injection of the localized and bulk packets of excess carriers have been examined in order to determine the surface charge formation and polarization effects.

  1. Temperature-Dependent Charge Transport through Individually Contacted DNA Origami-Based Au Nanowires.

    Science.gov (United States)

    Teschome, Bezu; Facsko, Stefan; Schönherr, Tommy; Kerbusch, Jochen; Keller, Adrian; Erbe, Artur

    2016-10-11

    DNA origami nanostructures have been used extensively as scaffolds for numerous applications such as for organizing both organic and inorganic nanomaterials, studying single molecule reactions, and fabricating photonic devices. Yet, little has been done toward the integration of DNA origami nanostructures into nanoelectronic devices. Among other challenges, the technical difficulties in producing well-defined electrical contacts between macroscopic electrodes and individual DNA origami-based nanodevices represent a serious bottleneck that hinders the thorough characterization of such devices. Therefore, in this work, we have developed a method to electrically contact individual DNA origami-based metallic nanowires using electron beam lithography. We then characterize the charge transport of such nanowires in the temperature range from room temperature down to 4.2 K. The room temperature charge transport measurements exhibit ohmic behavior, whereas at lower temperatures, multiple charge transport mechanisms such as tunneling and thermally assisted transport start to dominate. Our results confirm that charge transport along metallized DNA origami nanostructures may deviate from pure metallic behavior due to several factors including partial metallization, seed inhomogeneities, impurities, and weak electronic coupling among AuNPs. Besides, this study further elucidates the importance of variable temperature measurements for determining the dominant charge transport mechanisms for conductive nanostructures made by self-assembly approaches.

  2. Charge transport in photochemically modified molecularly doped polymers

    Science.gov (United States)

    Stasiak, James W.; Storch, Teresa J.; Mao, Erji

    1995-08-01

    Hole mobilities in p-diethylaminobenzaldehyde diphenylhydrazone (DEH) doped polycarbonate films are determined using the time-of-flight transient photocurrent technique. Measurements of hole transport parameters are determined over a range of electric fields before and after the samples are deliberately irradiated with UV light. UV irradiation of the hole transport molecule DEH results in the creation of a photoproduct, 1-phenyl-3-(4- diethylamino-1-phenyl)-1, 3-indazole with moderately high efficiency. Once formed, this photoproduct has been shown to act as a barrier to hole conduction. We exploit this photochemical reaction to examine the hole transport properties in a molecularly doped polymer system containing DEH doped polycarbonate. We propose that the increase in concentration of the photoproduct modifies the intrinsic order of the system and provides a unique probe to distinguish between the disorder formalism of Baessler and coworkers and models which propose polaron formation.

  3. Charge and Spin Transport in Disordered Graphene-Based Materials

    OpenAIRE

    van Tuan, Dinh; Pascual, Jordi

    2014-01-01

    Esta tesis está enfocada en la modelización y simulación del transporte de carga y spin en materiales bidimensionales basados en Grafeno, así como en el impacto de la policristalinidad en el rendimiento de transistores de efecto campo diseñados con este tipo de materiales. Para este estudio se ha utilizado la metodología de transporte Kubo-Greenwood, la cual presenta grandes ventajas a la hora de realizar cálculos numéricos en sistemas microscópicos con el fin de obtener las propiedades de tr...

  4. Charge transport-driven selective oxidation of graphene

    Science.gov (United States)

    Lee, Young Keun; Choi, Hongkyw; Lee, Changhwan; Lee, Hyunsoo; Goddeti, Kalyan C.; Moon, Song Yi; Doh, Won Hui; Baik, Jaeyoon; Kim, Jin-Soo; Choi, Jin Sik; Choi, Choon-Gi; Park, Jeong Young

    2016-06-01

    Due to the tunability of the physical, electrical, and optical characteristics of graphene, precisely controlling graphene oxidation is of great importance for potential applications of graphene-based electronics. Here, we demonstrate a facile and precise way for graphene oxidation controlled by photoexcited charge transfer depending on the substrate and bias voltage. It is observed that graphene on TiO2 is easily oxidized under UV-ozone treatment, while graphene on SiO2 remains unchanged. The mechanism for the selective oxidation of graphene on TiO2 is associated with charge transfer from the TiO2 to the graphene. Raman spectra were used to investigate the graphene following applied bias voltages on the graphene/TiO2 diode under UV-ozone exposure. We found that under a reverse bias of 0.6 V on the graphene/TiO2 diode, graphene oxidation was accelerated under UV-ozone exposure, thus confirming the role of charge transfer between the graphene and the TiO2 that results in the selective oxidation of the graphene. The selective oxidation of graphene can be utilized for the precise, nanoscale patterning of the graphene oxide and locally patterned chemical doping, finally leading to the feasibility and expansion of a variety of graphene-based applications.Due to the tunability of the physical, electrical, and optical characteristics of graphene, precisely controlling graphene oxidation is of great importance for potential applications of graphene-based electronics. Here, we demonstrate a facile and precise way for graphene oxidation controlled by photoexcited charge transfer depending on the substrate and bias voltage. It is observed that graphene on TiO2 is easily oxidized under UV-ozone treatment, while graphene on SiO2 remains unchanged. The mechanism for the selective oxidation of graphene on TiO2 is associated with charge transfer from the TiO2 to the graphene. Raman spectra were used to investigate the graphene following applied bias voltages on the graphene/TiO2

  5. Effect of film nanostructure on in-plane charge transport in organic bulk heterojunction materials

    Science.gov (United States)

    Danielson, Eric; Ooi, Zi-En; Dodabalapur, Ananth

    2013-09-01

    Bulk heterojunction (BHJ) organic solar cells are a promising alternative energy technology, but a thorough understanding of charge transport behavior in BHJ materials is necessary in order to design devices with high power conversion efficiencies. Parameters such as carrier mobilities, carrier concentrations, and the recombination coefficient have traditionally been successfully measured using vertical structures similar to organic photovoltaic (OPV) cells. We have developed a lateral BHJ device which complements these vertical techniques by allowing spatially resolved measurement along the transport direction of charge carriers. This is essential for evaluating the effect of nanoscale structure and morphology on these important charge transport parameters. Nanomorphology in organic BHJ films has been controlled using a variety of methods, but the effect of these procedures has been infrequently correlated with the charge transport parameter of the BHJ material. Electron beam lithography has been used to create lateral device structures with many voltage probes at a sub-micron resolution throughout the device channel. By performing in-situ potentiometry, we can calculate both carrier mobilities and determine the effect of solvent choice and annealing procedure on the charge transport in BHJ system. Spin coated P3HT:PCBM films prepared from solutions in chloroform and o-xylene are characterized using this technique.

  6. Tuning transport selectivity of ionic species by phosphoric acid gradient in positively charged nanochannel membranes.

    Science.gov (United States)

    Yang, Meng; Yang, Xiaohai; Wang, Kemin; Wang, Qing; Fan, Xin; Liu, Wei; Liu, Xizhen; Liu, Jianbo; Huang, Jin

    2015-02-03

    The transport of ionic species through a nanochannel plays important roles in fundamental research and practical applications of the nanofluidic device. Here, we demonstrated that ionic transport selectivity of a positively charged nanochannel membrane can be tuned under a phosphoric acid gradient. When phosphoric acid solution and analyte solution were connected by the positively charged nanochannel membrane, the faster-moving analyte through the positively charged nanochannel membrane was the positively charged dye (methylviologen, MV(2+)) instead of the negatively charged dye (1,5-naphthalene disulfonate, NDS(2-)). In other words, a reversed ion selectivity of the nanochannel membranes can be found. It can be explained as a result of the combination of diffusion, induced electroosmosis, and induced electrophoresis. In addition, the influencing factors of transport selectivity, including concentration of phosphoric acid, penetration time, and volume of feed solution, were also investigated. The results showed that the transport selectivity can further be tuned by adjusting these factors. As a method of tuning ionic transport selectivity by establishing phosphoric acid gradient, it will be conducive to improving the separation of ionic species.

  7. Rigid band shifts, charge pinning, and charge transport through graphene junctions with wetting metal contacts

    Science.gov (United States)

    Bothwell, Tobias; Barraza-Lopez, Salvador

    2014-03-01

    It is a common perception that graphene band shifts cannot be determined directly when attached to chemisorbed (``wetting'') metals due to the hybridization of graphene bands around the Dirac point. Graphene has deeper energy (sigma) bands which don't hybridize with the metal's bands, providing a definite measure of actual shifts. Looking at hybridization in a controlled way (by varying the metal/graphene separation by hand) one realizes the shifts can actually be considered rigid, i.e., σ - and p - bands shift by about the same energy ΔE. In a related context, charge depinning is the modification of graphene's electron density at a metal/graphene interface with a (back) gate. Depinning happens at metal/graphene interfaces with physisorbed (non-wetting) metals. Oxidation or contamination at the interface can lead to charge depinning as well. Using first-principles calculations, we establish a link between charge depinning at a wetting metal/graphene interface and the quality of such an interface. For this purpose, metal/graphene/insulator structures are studied under transverse bias. We also report transmission coefficients through nanoscale two-terminal graphene/metal junctions.

  8. Charged Particle Transport in High-Energy-Density Matter

    Science.gov (United States)

    Stanton, Liam; Murillo, Michael

    2016-10-01

    Transport coefficients for dense plasmas have been numerically computed using an effective Boltzmann approach. We have developed a simplified effective potential approach that yields accurate fits for all of the relevant cross sections and collision integrals. Our results have been validated with molecular dynamics simulations for self-diffusion, interdiffusion, viscosity, thermal conductivity and stopping power. Molecular dynamics has also been used to examine the underlying assumptions of the Boltzmann approach through a categorization of behaviors of the velocity autocorrelation function in the Yukawa phase diagram. Using a velocity-dependent screening model, we examine the role of dynamical screening in transport as well. Implications of these results for Coulomb logarithm approaches are discussed. This work is performed under the auspices of the U. S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.

  9. Influence of functional groups on charge transport in molecular junctions

    DEFF Research Database (Denmark)

    Mowbray, Duncan; Jones, Glenn; Thygesen, Kristian Sommer

    2008-01-01

    Using density functional theory (DFT), we analyze the influence of five classes of functional groups, as exemplified by NO2, OCH3, CH3, CCl3, and I, on the transport properties of a 1,4-benzenedithiolate (BDT) and 1,4-benzenediamine (BDA) molecular junction with gold electrodes. Our analysis...... demonstrates how ideas from functional group chemistry may be used to engineer a molecule's transport properties, as was shown experimentally and using a semiempirical model for BDA [Nano Lett. 7, 502 (2007)]. In particular, we show that the qualitative change in conductance due to a given functional group can...... be predicted from its known electronic effect (whether it is sigma/pi donating/withdrawing). However, the influence of functional groups on a molecule's conductance is very weak, as was also found in the BDA experiments. The calculated DFT conductances for the BDA species are five times larger than...

  10. Charge transport and localization in atomically coherent quantum dot solids

    Science.gov (United States)

    Whitham, Kevin; Yang, Jun; Savitzky, Benjamin H.; Kourkoutis, Lena F.; Wise, Frank; Hanrath, Tobias

    2016-05-01

    Epitaxial attachment of quantum dots into ordered superlattices enables the synthesis of quasi-two-dimensional materials that theoretically exhibit features such as Dirac cones and topological states, and have major potential for unprecedented optoelectronic devices. Initial studies found that disorder in these structures causes localization of electrons within a few lattice constants, and highlight the critical need for precise structural characterization and systematic assessment of the effects of disorder on transport. Here we fabricated superlattices with the quantum dots registered to within a single atomic bond length (limited by the polydispersity of the quantum dot building blocks), but missing a fraction (20%) of the epitaxial connections. Calculations of the electronic structure including the measured disorder account for the electron localization inferred from transport measurements. The calculations also show that improvement of the epitaxial connections will lead to completely delocalized electrons and may enable the observation of the remarkable properties predicted for these materials.

  11. Charge transport in disordered films of non-redox proteins

    Science.gov (United States)

    Pompa, P. P.; Della Torre, A.; del Mercato, L. L.; Chiuri, R.; Bramanti, A.; Calabi, F.; Maruccio, G.; Cingolani, R.; Rinaldi, R.

    2006-07-01

    Electrical conduction in solid state disordered multilayers of non-redox proteins is demonstrated by two-terminal transport experiments at the nanoscale and by scanning tunneling microscopy (STM/STS experiments). We also show that the conduction of the biomolecular films can be modulated by means of a gate field. These results may lead to the implementation of protein-based three-terminal nanodevices and open important new perspectives for a wide range of bioelectronic/biosensing applications.

  12. Charged Particle Energization and Transport in the Magnetotail during Substorms

    Science.gov (United States)

    Pan, Qingjiang

    This dissertation addresses the problem of energization of particles (both electrons and ions) to tens and hundreds of keV and the associated transport process in the magnetotail during substorms. Particles energized in the magnetotail are further accelerated to even higher energies (hundreds of keV to MeV) in the radiation belts, causing space weather hazards to human activities in space and on ground. We develop an analytical model to quantitatively estimate flux changes caused by betatron and Fermi acceleration when particles are transported along narrow high-speed flow channels from the magnetotail to the inner magnetosphere. The model shows that energetic particle flux can be significantly enhanced by a modest compression of the magnetic field and/or shrinking of the distance between the magnetic mirror points. We use coordinated spacecraft measurements, global magnetohydrodynamic (MHD) simulations driven by measured upstream solar wind conditions, and large-scale kinetic (LSK) simulations to quantify electron local acceleration in the near-Earth reconnection region and nonlocal acceleration during plasma earthward transport. Compared to the analytical model, application of the LSK simulations is much less restrictive because trajectories of millions of test particles are calculated in the realistically determined global MHD fields and the results are statistical. The simulation results validated by the observations show that electrons following a power law distribution at high energies are generated earthward of the reconnection site, and that the majority of the energetic electrons observed in the inner magnetosphere are caused by adiabatic acceleration in association with magnetic dipolarizations and fast flows during earthward transport. We extend the global MHD+LSK simulations to examine ion energization and compare it with electron energization. The simulations demonstrate that ions in the magnetotail are first nonadiabatically accelerated in the weak

  13. Transport of charged dust grains into the galactic halo

    CERN Document Server

    Khoperskov, S A

    2014-01-01

    We develop a 3D dynamical model of dust outflows from galactic discs. The outflows are initiated by multiple SN explosions in a magnetized interstellar medium (ISM) with a gravitationally stratified density distribution. Dust grains are treated as particles in cells interacting collisionally with gas, and forced by stellar radiation of the disc and Lorenz force. We show that magnetic field plays a crucial role in accelerating the charged dust grains and expelling them out of the disc: in 10--20~Myr they can be elevated at distances up to 10~kpc above the galactic plane. The dust-to-gas ratio in the outflowing medium varies in the range $5 \\cdot 10^{-4} - 5 \\cdot 10^{-2}$ along the vertical stream. Overall the dust mass loss rate depends on the parameters of ISM and may reach up to $3\\times 10^{-2}$~\\Msun~yr$^{-1}$

  14. Charge Transport in Dendrimer Melt using Multiscale Modeling Simulation

    CERN Document Server

    Bag, Saientan; Maiti, Prabal K

    2016-01-01

    In this paper we present a theoretical calculation of the charge carrier mobility in two different dendrimeric melt system (Dendritic phenyl azomethine with Triphenyl amine core and Dendritic Carbazole with Cyclic Phenylazomethine as core), which have recently been reported1 to increase the efficiency of Dye-Sensitized solar cells (DSSCs) by interface modification. Our mobility calculation, which is a combination of molecular dynamics simulation, first principles calculation and kinetic Monte Carlo simulation, leads to mobilities that are in quantitative agreement with available experimental data. We also show how the mobility depends on the dendrimer generation. Furthermore, we examine the variation of mobility with external electric field and external reorganization energy. Physical mechanisms behind observed electric field and generation dependencies of mobility are also explored.

  15. Charge Transport in Carbon Nanotubes-Polymer Composite Photovoltaic Cells

    Directory of Open Access Journals (Sweden)

    Joel Davenas

    2009-06-01

    Full Text Available We investigate the dark and illuminated current density-voltage (J/V characteristics of poly(2-methoxy-5-(2’-ethylhexyloxy1-4-phenylenevinylene (MEH-PPV/single-walled carbon nanotubes (SWNTs composite photovoltaic cells. Using an exponential band tail model, the conduction mechanism has been analysed for polymer only devices and composite devices, in terms of space charge limited current (SCLC conduction mechanism, where we determine the power parameters and the threshold voltages. Elaborated devices for MEH-PPV:SWNTs (1:1 composites showed a photoresponse with an open-circuit voltage Voc of 0.4 V, a short-circuit current density JSC of 1 µA/cm² and a fill factor FF of 43%. We have modelised the organic photovoltaic devices with an equivalent circuit, where we calculated the series and shunt resistances.

  16. Subbanding, Charge Transport and Related Applications in Semiconductor Devices.

    Science.gov (United States)

    1977-10-01

    These devices use a p-n homo -junction to confine the free electronic charge in the semiconductor to conducting regions so narrow as to exhibit...27.172 Table 6A ~0 ENERGY IN MILLI-ELECTRON VOLTS WC IN ANGSTROMS WC EC(6) ECC 7) EC(8) EC(9) ECC 10) 1.2 3669047 432.986 499.951 566.937 633.941 1.5...VC IN ANGSTROMS (6 ECC ) ECC7) EC(s) EC(9) ECCIS) 3t 236.132 279.167 322.269 365.257 418.319 1,’ 235;907 275;922 321� 364;976 408.013 I. 235,;635

  17. Third-order TRANSPORT: A computer program for designing charged particle beam transport systems

    Energy Technology Data Exchange (ETDEWEB)

    Carey, D.C. [Fermi National Accelerator Lab., Batavia, IL (United States); Brown, K.L.; Rothacker, F. [Stanford Linear Accelerator Center, Menlo Park, CA (United States)

    1995-05-01

    TRANSPORT has been in existence in various evolutionary versions since 1963. The present version of TRANSPORT is a first-, second-, and third-order matrix multiplication computer program intended for the design of static-magnetic beam transport systems. This report discusses the following topics on TRANSPORT: Mathematical formulation of TRANSPORT; input format for TRANSPORT; summaries of TRANSPORT elements; preliminary specifications; description of the beam; physical elements; other transformations; assembling beam lines; operations; variation of parameters for fitting; and available constraints -- the FIT command.

  18. Nanoscale quantification of charge injection and transportation process in Si-nanocrystal based sandwiched structure.

    Science.gov (United States)

    Xu, Jie; Xu, Jun; Zhang, Pengzhan; Li, Wei; Chen, Kunji

    2013-10-21

    Si nanocrystals are formed by using KrF pulsed laser crystallization of an amorphous SiC/ultrathin amorphous Si/amorphous SiC sandwiched structure. Electrons and holes are injected into Si nanocrystals via a biased conductive AFM tip and the carrier decay and transportation behaviours at the nanoscale are studied by joint characterization techniques of Kelvin probe force microscopy (KPFM) and conductive atomic force microscopy (CAFM). Quantification of the surface charge density is realized by solving the Poisson equation based on KPFM measurements. Besides, the asymmetric barrier height for electrons and holes is considered to play a dominant role in controlling the charge retention and transportation characteristics. The methodology developed in this work is promising for studying the charge injection and transportation process in other materials and structures at the nanoscale.

  19. Universal arrhenius temperature activated charge transport in diodes from disordered organic semiconductors.

    Science.gov (United States)

    Craciun, N I; Wildeman, J; Blom, P W M

    2008-02-08

    Charge transport models developed for disordered organic semiconductors predict a non-Arrhenius temperature dependence ln(mu) proportional, variant1/T(2) for the mobility mu. We demonstrate that in space-charge limited diodes the hole mobility (micro(h)) of a large variety of organic semiconductors shows a universal Arrhenius temperature dependence micro(h)(T) = micro(0)exp(-Delta/kT) at low fields, due to the presence of extrinsic carriers from the Ohmic contact. The transport in a range of organic semiconductors, with a variation in room temperature mobility of more than 6 orders of magnitude, is characterized by a universal mobility micro(0) of 30-40 cm(2)/V s. As a result, we can predict the full temperature dependence of their charge transport properties with only the mobility at one temperature known.

  20. Quantum chemistry and charge transport in biomolecules with superconducting circuits

    Science.gov (United States)

    García-Álvarez, L.; Las Heras, U.; Mezzacapo, A.; Sanz, M.; Solano, E.; Lamata, L.

    2016-06-01

    We propose an efficient protocol for digital quantum simulation of quantum chemistry problems and enhanced digital-analog quantum simulation of transport phenomena in biomolecules with superconducting circuits. Along these lines, we optimally digitize fermionic models of molecular structure with single-qubit and two-qubit gates, by means of Trotter-Suzuki decomposition and Jordan-Wigner transformation. Furthermore, we address the modelling of system-environment interactions of biomolecules involving bosonic degrees of freedom with a digital-analog approach. Finally, we consider gate-truncated quantum algorithms to allow the study of environmental effects.

  1. Quantum chemistry and charge transport in biomolecules with superconducting circuits.

    Science.gov (United States)

    García-Álvarez, L; Las Heras, U; Mezzacapo, A; Sanz, M; Solano, E; Lamata, L

    2016-06-21

    We propose an efficient protocol for digital quantum simulation of quantum chemistry problems and enhanced digital-analog quantum simulation of transport phenomena in biomolecules with superconducting circuits. Along these lines, we optimally digitize fermionic models of molecular structure with single-qubit and two-qubit gates, by means of Trotter-Suzuki decomposition and Jordan-Wigner transformation. Furthermore, we address the modelling of system-environment interactions of biomolecules involving bosonic degrees of freedom with a digital-analog approach. Finally, we consider gate-truncated quantum algorithms to allow the study of environmental effects.

  2. Quantum chemistry and charge transport in biomolecules with superconducting circuits

    Science.gov (United States)

    García-Álvarez, L.; Las Heras, U.; Mezzacapo, A.; Sanz, M.; Solano, E.; Lamata, L.

    2016-01-01

    We propose an efficient protocol for digital quantum simulation of quantum chemistry problems and enhanced digital-analog quantum simulation of transport phenomena in biomolecules with superconducting circuits. Along these lines, we optimally digitize fermionic models of molecular structure with single-qubit and two-qubit gates, by means of Trotter-Suzuki decomposition and Jordan-Wigner transformation. Furthermore, we address the modelling of system-environment interactions of biomolecules involving bosonic degrees of freedom with a digital-analog approach. Finally, we consider gate-truncated quantum algorithms to allow the study of environmental effects. PMID:27324814

  3. Electron Trapping and Charge Transport by Large Amplitude Whistlers

    Science.gov (United States)

    Kellogg, P. J.; Cattell, C. A.; Goetz, K.; Monson, S. J.; Wilson, L. B., III

    2010-01-01

    Trapping of electrons by magnetospheric whistlers is investigated using data from the Waves experiment on Wind and the S/WAVES experiment on STEREO. Waveforms often show a characteristic distortion which is shown to be due to electrons trapped in the potential of the electrostatic part of oblique whistlers. The density of trapped electrons is significant, comparable to that of the unperturbed whistler. Transport of these trapped electrons to new regions can generate potentials of several kilovolts, Trapping and the associated potentials may play an important role in the acceleration of Earth's radiation belt electrons.

  4. Charge-Carrier Transport in Thin Film Solar Cells: New Formulation

    OpenAIRE

    2011-01-01

    Solar cells rely on photogeneration of charge carriers in p-n junctions and their transport and subsequent recombination in the quasineutral regions. A number of basic issues concerning the physics of the operation of solar cells still remain obscure. This paper discusses some of those unsolved basic problems. In conventional solar cells, recombination of photogenerated charge carriers plays a major limiting role in the cell efficiency. High quality thin-film solar cells may overcome this lim...

  5. Charge Transport in Polyaniline and Vapour Induced Structural Changes

    Science.gov (United States)

    Minto, C. D. G.; Vaughan, A. S.

    1996-03-01

    Camphor sulphonic acid protonation renders polyaniline soluble in both m-cresol and chloroform. Films cast from these solvents exhibit vastly differing transport properties. m-cresol cast films are metallic or lie on the metal/insulator transition, whereas those cast from chloroform are insulators. Similarly pellets of pressed doped polyaniline powder exhibit insulating characteristics. We present an investigation of such effects in polyaniline obtained from both insulating conditions (films and powders). We find that m-cresol -- vapour treatment of these materials causes a rapid increase both in the conductivity and the type of conduction, changing from an insulator to a material approaching the metal/insulator transition. Chloroform films actually take on characteristics of those cast from m-cresol, including a positive temperature coefficient of resistivity. Both starting materials exhibit similar X-ray scattering patterns, after exposure to vapour, the pattern becomes more similar to that which is found in m-cresol cast films. Conformational changes resulting from a strong polymer--interaction are discussed as the motivation for the improvements in transport properties.

  6. Surface charge-specific interactions between polymer nanoparticles and ABC transporters in Caco-2 cells

    Energy Technology Data Exchange (ETDEWEB)

    Bhattacharjee, Sourav, E-mail: sourav.bhattacharjee@wur.nl [Wageningen University, Laboratory of Organic Chemistry (Netherlands); Opstal, Edward J. van; Alink, Gerrit M. [Wageningen University, Division of Toxicology (Netherlands); Marcelis, Antonius T. M.; Zuilhof, Han [Wageningen University, Laboratory of Organic Chemistry (Netherlands); Rietjens, Ivonne M. C. M. [Wageningen University, Division of Toxicology (Netherlands)

    2013-06-15

    The surface charge-dependent transport of polymeric nanoparticles (PNPs) across Caco-2 monolayers grown on transwell culture systems as an in vitro model for intestinal transport was tested. The transport of well-characterized, monodisperse, and fluorescent tri-block copolymer nanoparticles (TCNPs/size {approx}45 nm) and polystyrene nanoparticles (PSNPs/size {approx}50 nm), with different surface charges (positive and negative), was quantified. The positive PNPs showed a higher intracellular uptake and flux across the Caco-2 monolayers than the negative PNPs. Multidrug resistance/P-glycoprotein (MDR1/P-gp), a specific ATP-binding cassette (ABC) transporter, was found to play a major role in the cellular efflux of positive PNPs, whereas the multidrug resistance protein 1 took part in the efflux of negative PNPs from Caco-2 cells. The positive PNPs also caused an increased cellular uptake and apical to basolateral transport of the carcinogen PhIP across the Caco-2 monolayer. The flavonoid quercetin, which is known to interact with ABC transporters, promoted the intracellular uptake of different PNPs and interfered with the normal distribution patterns of PNPs in the transwell system. These results indicate that PNPs display surface charge-specific interactions with ABC transporters and can even affect the bioavailability of toxic food-borne compounds (like pro-carcinogens).

  7. The Development of Conductive Nanoporous Chitosan Polymer Membrane for Selective Transport of Charged Molecules

    Directory of Open Access Journals (Sweden)

    Pei-Ru Chen

    2013-01-01

    Full Text Available We present the development of conductive nanoporous CNT/chitosan membrane for charge-selective transport of charged molecules, carboxylfluorescein (CF, substance P, and tumor necrosis factor-alpha (TNF-α. The membrane was made porous and conductive via gelatin nanoparticle leaching technique and addition of carbon nanotubes, respectively. These nanoporous membranes discriminate the diffusion of positive-charged molecules while inhibiting the passage of negative-charged molecules as positive potential was applied. The permeation selectivity of these membranes is reversed by converting the polarity of applied potential into negative. Based on this principle, charged molecules (carboxylfluorescein, substance P, and TNF-α are successfully filtered through these membranes. This system shows 30 times more selective for CF than substance P as positive potential was applied, while 2.5 times more selective for substance P than CF as negative potential was applied.

  8. Space Charge Compensation in the Linac4 Low Energy Beam Transport Line with Negative Hydrogen Ions

    CERN Document Server

    Valerio-Lizarraga, C; Leon-Monzon, I; Lettry, J; Midttun, O; Scrivens, R

    2014-01-01

    The space charge effect of low energy, unbunched ion beams can be compensated by the trapping of ions or electrons into the beam potential. This has been studied for the 45 keV negative hydrogen ion beam in the CERN Linac4 Low Energy Beam Tranport (LEBT) using the package IBSimu1, which allows the space charge calculation of the particle trajectories. The results of the beam simulations will be compared to emittance measurements of an H- beam at the CERN Linac4 3 MeV test stand, where the injection of hydrogen gas directly into the beam transport region has been used to modify the space charge compensation degree.

  9. Charge transport and memristive properties of graphene quantum dots embedded in poly(3-hexylthiophene) matrix

    Energy Technology Data Exchange (ETDEWEB)

    Cosmin Obreja, Alexandru; Cristea, Dana; Radoi, Antonio; Gavrila, Raluca; Comanescu, Florin; Kusko, Cristian, E-mail: cristian.kusko@imt.ro [National Institute for R and D in Microtechnologies, 72996, Bucharest (Romania); Mihalache, Iuliana [National Institute for R and D in Microtechnologies, 72996, Bucharest (Romania); Physics Department, University Bucharest, P.O. Box MG-11, 077125 Bucharest (Romania)

    2014-08-25

    We show that graphene quantum dots (GQD) embedded in a semiconducting poly(3-hexylthiophene) polymeric matrix act as charge trapping nanomaterials. In plane current-voltage (I-V) measurements of thin films realized from this nanocomposite deposited on gold interdigitated electrodes revealed that the GQD enhanced dramatically the hole transport. I-V characteristics exhibited a strong nonlinear behavior and a pinched hysteresis loop, a signature of a memristive response. The transport properties of this nanocomposite were explained in terms of a trap controlled space charge limited current mechanism.

  10. Charge-transport-induced dissociation in donor-bridge-acceptor complexes.

    Science.gov (United States)

    Brisker, Daria; Peskin, Uri

    2008-12-28

    Possible mechanisms for charge-transport-induced dissociation in donor-bridge-acceptor complexes are studied. Two mechanisms for dissociation at the molecular bridge are captured within a simple model of an anharmonic bridge vibration coupled nonlinearly to an electronic degree of freedom. A direct mechanism is associated with vibronic excitations to the nuclear continuum and an alternative dissociation mechanism involves intermediate quasibound vibrational states (Feshbach resonances). The two different mechanisms of charge-transport-induced dissociation are analyzed and their interplay as a function of the system parameters is examined. A parameter regime is suggested where the phenomenon should be experimentally accessible.

  11. Algorithms for solving the single-sink fixed-charge transportation problem

    DEFF Research Database (Denmark)

    Klose, Andreas

    2006-01-01

    The single-sink fixed-charge transportation problem is an important subproblem of the fixed-charge transportation problem. Just a few methods have been proposed in the literature to solve this problem. In this paper, solution approaches based on dynamic programming and implicit enumeration...... are revisited. It is shown how the problem size as well as the search space of a recently published dynamic programming method can be reduced by exploiting reduced cost information. Additionally, a further implicit enumeration approach relying on solution concepts for the binary knapsack problem is introduced...

  12. Understanding charge transport in lead iodide perovskite thin-film field-effect transistors

    Science.gov (United States)

    Senanayak, Satyaprasad P.; Yang, Bingyan; Thomas, Tudor H.; Giesbrecht, Nadja; Huang, Wenchao; Gann, Eliot; Nair, Bhaskaran; Goedel, Karl; Guha, Suchi; Moya, Xavier; McNeill, Christopher R.; Docampo, Pablo; Sadhanala, Aditya; Friend, Richard H.; Sirringhaus, Henning

    2017-01-01

    Fundamental understanding of the charge transport physics of hybrid lead halide perovskite semiconductors is important for advancing their use in high-performance optoelectronics. We use field-effect transistors (FETs) to probe the charge transport mechanism in thin films of methylammonium lead iodide (MAPbI3). We show that through optimization of thin-film microstructure and source-drain contact modifications, it is possible to significantly minimize instability and hysteresis in FET characteristics and demonstrate an electron field-effect mobility (μFET) of 0.5 cm2/Vs at room temperature. Temperature-dependent transport studies revealed a negative coefficient of mobility with three different temperature regimes. On the basis of electrical and spectroscopic studies, we attribute the three different regimes to transport limited by ion migration due to point defects associated with grain boundaries, polarization disorder of the MA+ cations, and thermal vibrations of the lead halide inorganic cages. PMID:28138550

  13. An Acoustic Charge Transport Imager for High Definition Television

    Science.gov (United States)

    Hunt, William D.; Brennan, Kevin; May, Gary; Glenn, William E.; Richardson, Mike; Solomon, Richard

    1999-01-01

    This project, over its term, included funding to a variety of companies and organizations. In addition to Georgia Tech these included Florida Atlantic University with Dr. William E. Glenn as the P.I., Kodak with Mr. Mike Richardson as the P.I. and M.I.T./Polaroid with Dr. Richard Solomon as the P.I. The focus of the work conducted by these organizations was the development of camera hardware for High Definition Television (HDTV). The focus of the research at Georgia Tech was the development of new semiconductor technology to achieve a next generation solid state imager chip that would operate at a high frame rate (I 70 frames per second), operate at low light levels (via the use of avalanche photodiodes as the detector element) and contain 2 million pixels. The actual cost required to create this new semiconductor technology was probably at least 5 or 6 times the investment made under this program and hence we fell short of achieving this rather grand goal. We did, however, produce a number of spin-off technologies as a result of our efforts. These include, among others, improved avalanche photodiode structures, significant advancement of the state of understanding of ZnO/GaAs structures and significant contributions to the analysis of general GaAs semiconductor devices and the design of Surface Acoustic Wave resonator filters for wireless communication. More of these will be described in the report. The work conducted at the partner sites resulted in the development of 4 prototype HDTV cameras. The HDTV camera developed by Kodak uses the Kodak KAI-2091M high- definition monochrome image sensor. This progressively-scanned charge-coupled device (CCD) can operate at video frame rates and has 9 gm square pixels. The photosensitive area has a 16:9 aspect ratio and is consistent with the "Common Image Format" (CIF). It features an active image area of 1928 horizontal by 1084 vertical pixels and has a 55% fill factor. The camera is designed to operate in continuous mode

  14. Activationless charge transport across 4.5 to 22 nm in molecular electronic junctions.

    Science.gov (United States)

    Yan, Haijun; Bergren, Adam Johan; McCreery, Richard; Della Rocca, Maria Luisa; Martin, Pascal; Lafarge, Philippe; Lacroix, Jean Christophe

    2013-04-01

    In this work, we bridge the gap between short-range tunneling in molecular junctions and activated hopping in bulk organic films, and greatly extend the distance range of charge transport in molecular electronic devices. Three distinct transport mechanisms were observed for 4.5-22-nm-thick oligo(thiophene) layers between carbon contacts, with tunneling operative when d  16 nm for high temperatures and low bias, and a third mechanism consistent with field-induced ionization of highest occupied molecular orbitals or interface states to generate charge carriers when d = 8-22 nm. Transport in the 8-22-nm range is weakly temperature dependent, with a field-dependent activation barrier that becomes negligible at moderate bias. We thus report here a unique, activationless transport mechanism, operative over 8-22-nm distances without involving hopping, which severely limits carrier mobility and device lifetime in organic semiconductors. Charge transport in molecular electronic junctions can thus be effective for transport distances significantly greater than the 1-5 nm associated with quantum-mechanical tunneling.

  15. Enhancement of charge-transport characteristics in polymeric films using polymer brushes

    DEFF Research Database (Denmark)

    Whiting, G.L.; Snaith, H.J.; Khodabakhsh, S.

    2006-01-01

    We show that charge-transporting polymer chains in the brush conformation can be synthesized from a variety of substrates of interest, displaying a high degree of stretching and showing up to a 3 orders of magnitude increase in current density normal to the substrate as compared with a spin-coated...

  16. Analysis of Charge Carrier Transport in Organic Photovoltaic Thin Films and Nanoparticle Assemblies

    Science.gov (United States)

    Han, Xu; Maroudas, Dimitrios

    2014-03-01

    We present a systematic analysis of charge carrier transport in organic photovoltaic (OPV) devices based on phenomenological charge carrier transport models. These transient drift-diffusion-reaction models describe electron and hole transport and their trapping, detrapping, and recombination self-consistently with Poisson's equation for the electric field in the active layer. We predict transient currents in devices with active layers composed of P3HT, PCBM, and PBTDV polymers, as well as donor-acceptor blends. The propensity of the material to generate charge, zero-field carrier mobilities, as well as trapping, detrapping, and recombination rate coefficients are determined by fitting the modeling predictions to experimental data of photocurrent evolution. We have investigated effects of material structure and morphology by comparing the fitting outcomes for active layers consisting of both thin films and nanoparticle assemblies. We have also analyzed the effect on charge carrier transport of nanoparticle surface characteristics, as well as of thermal annealing of both thin-film and nanoparticle-assembly active layers. The model predictions provide valuable input toward synthesis of new nanoparticle assemblies that lead to improved OPV device performance.

  17. Charge transport, injection, and photovoltaic phenomena in oligo(phenylenevinylene) based diodes

    NARCIS (Netherlands)

    Melzer, Christian; Krasnikov, Victor V.; Hadziioannou, Georges

    2003-01-01

    We report on the charge transport and injection phenomena of (E,E,E,E)-1,4-bis[(4-styryl)styryl]-2-methoxy-5-(2'-ethylhexoxy)benzene (MEH-OPV5) sandwiched between asymmetric contacts. The hole mobility of MEH-OPV5 was determined by means of transient electroluminescence. The steady-state current was

  18. Two-dimensional charge transport in self-organized, high-mobility conjugated polymers

    DEFF Research Database (Denmark)

    Sirringhaus, H.; Brown, P.J.; Friend, R.H.

    1999-01-01

    Self-organization in many solution-processed, semiconducting conjugated polymers results in complex microstructures, in which ordered microcrystalline domains are embedded in an amorphous matrix(I). This has important consequences for electrical properties of these materials: charge transport is ...

  19. Charge transport in bottom-up inorganic-organic and quantum-coherent nanostructures

    NARCIS (Netherlands)

    Makarenko, Ksenia Sergeevna

    2015-01-01

    This thesis is based on results obtained from experiments designed for a consistent study of charge transport in bottom-up inorganic-organic and quantum-coherent nanostructures. New unconventional ways to build elements of electrical circuits (like dielectrophoresis, wedging transfer and bottom-up f

  20. Charge transport in the normal metal/diffusive ferromagnet/s-wave superconductor junctions

    NARCIS (Netherlands)

    Yokoyama, Takehito; Tanaka, Yukio; Golubov, Alexander; Inoue, Jun-ichiro; Asano, Yasuhiro

    2005-01-01

    Charge transport in the normal metal/insulator/diffusive ferromagnet/insulator/s-wave superconductor (N/I/DF/I/S) junctions is studied for various situations solving the Usadel equation under the Nazarov's generalized boundary condition. Conductance of the junction is calculated by changing the magn

  1. Universal scaling of the charge transport in large-area molecular junctions

    NARCIS (Netherlands)

    Kronemeijer, A.J.; Katsouras, I.; Huisman, E.H.; Hal, P.A. van; Geuns, T.C.T.; Blom, P.W.M.; Leeuw, D.M. de

    2011-01-01

    Charge transport through alkanes and para-phenylene oligomers is investigated in large-area molecular junctions. The molecules are self-assembled in a monolayer and contacted with a top electrode consisting of poly(3,4-ethylenedioxythiophene)-poly(4-styrenesulfonic acid) (PEDOT:PSS). The complete se

  2. Analysis of some greedy algorithms for the single-sink fixed-charge transportation problem

    DEFF Research Database (Denmark)

    Görtz, Simon; Klose, Andreas

    2009-01-01

    -charge transportation problem. Nevertheless, just a few methods for solving this problem have been proposed in the literature. In this paper, some greedy heuristic solutions methods for the SSFCTP are investigated. It is shown that two greedy approaches for the SSFCTP known from the literature can be arbitrarily bad...

  3. Charge transport across a mesoscopic superconductor–normal metal junction: coherence and decoherence effects

    NARCIS (Netherlands)

    Belogolovskii, M.; Golubov, A.; Grajcar, M.; Kupriyanov, M. Yu.; Seidel, P.

    2001-01-01

    We present a simple scattering approach to the charge transport across a realistic superconductor–normal injector interface of a finite transmittance that is modeled by a double-barrier mesoscopic junction. For a d-wave pairing symmetry, our calculations combine a fully quantum-mechanical scattering

  4. Implementation of polarization processes in a charge transport model applied on poly(ethylene naphthalate) films

    Science.gov (United States)

    Hoang, M.-Q.; Le Roy, S.; Boudou, L.; Teyssedre, G.

    2016-06-01

    One of the difficulties in unravelling transport processes in electrically insulating materials is the fact that the response, notably charging current transients, can have mixed contributions from orientation polarization and from space charge processes. This work aims at identifying and characterizing the polarization processes in a polar polymer in the time and frequency-domains and to implement the contribution of the polarization into a charge transport model. To do so, Alternate Polarization Current (APC) and Dielectric Spectroscopy measurements have been performed on poly(ethylene naphthalene 2,6-dicarboxylate) (PEN), an aromatic polar polymer, providing information on polarization mechanisms in the time- and frequency-domain, respectively. In the frequency-domain, PEN exhibits 3 relaxation processes termed β, β* (sub-glass transitions), and α relaxations (glass transition) in increasing order of temperature. Conduction was also detected at high temperatures. Dielectric responses were treated using a simplified version of the Havriliak-Negami model (Cole-Cole (CC) model), using 3 parameters per relaxation process, these parameters being temperature dependent. The time dependent polarization obtained from the CC model is then added to a charge transport model. Simulated currents issued from the transport model implemented with the polarization are compared with the measured APCs, showing a good consistency between experiments and simulations in a situation where the response comes essentially from dipolar processes.

  5. The electro-optical and charge transport study of imidazolidin derivative: Quantum chemical investigations

    Directory of Open Access Journals (Sweden)

    Ahmad Irfan

    2016-11-01

    Full Text Available Imidazolidin derivatives gained significant attention in our daily life from better biological activity to the semiconducting materials. The present investigation deals with the in depth study of (Z-2-sulfanylidene-5-(thiophen-2-ylmethylideneimidazolidin-4-one (STMI with respect to their structural, electronic, optical and charge transport properties as semiconducting material. The ground and first excited state geometries were optimized by applying density functional theory (DFT and time dependent DFT, respectively. The light has been shed on the frontier molecular orbitals (FMOs and observed comprehensible intramolecular charge transfer (ICT from the highest occupied molecular orbitals (HOMOs to the lowest unoccupied molecular orbitals (LUMOs. The absorption, emission, ionization potentials (IP, electron affinities (EA, total and partial densities of states and structure-property relationship have been discussed. Finally, hole as well as electron reorganization energies, transfer integrals and intrinsic mobilities have been calculated then charge transport behavior of STMI was discussed, intensively.

  6. Two-Dimensional Spatial Imaging of Charge Transport in Germanium Crystals at Cryogenic Temperatures

    Energy Technology Data Exchange (ETDEWEB)

    Moffatt, Robert [Stanford U.

    2016-01-01

    In this dissertation, I describe a novel apparatus for studying the transport of charge in semiconductors at cryogenic temperatures. The motivation to conduct this experiment originated from an asymmetry observed between the behavior of electrons and holes in the germanium detector crystals used by the Cryogenic Dark Matter Search (CDMS). This asymmetry is a consequence of the anisotropic propagation of electrons in germanium at cryogenic temperatures. To better model our detectors, we incorporated this effect into our Monte Carlo simulations of charge transport. The purpose of the experiment described in this dissertation is to test those models in detail. Our measurements have allowed us to discover a shortcoming in our most recent Monte Carlo simulations of electrons in germanium. This discovery would not have been possible without the measurement of the full, two-dimensional charge distribution, which our experimental apparatus has allowed for the first time at cryogenic temperatures.

  7. Solving the Single-Sink, Fixed-Charge, Multiple-Choice Transportation Problem by Dynamic Programming

    DEFF Research Database (Denmark)

    Rauff Lind Christensen, Tue; Klose, Andreas; Andersen, Kim Allan

    are neglected in the SSFCTP. The SSFCMCTP overcome this problem by incorporating a staircase cost structure in the cost function instead of the usual one used in SSFCTP. We present a dynamic programming algorithm for the resulting problem. To enhance the performance of the generic algorithm a number......The Single-Sink, Fixed-Charge, Multiple-Choice Transportation Problem (SSFCMCTP) is a problem with versatile applications. This problem is a generalization of the Single-Sink, Fixed-Charge Transportation Problem (SSFCTP), which has a fixed-charge, linear cost structure. However, in at least two...... of enhancements is employed. The problem instance is reduced by variable pegging using a Lagrangean relaxation from which also a flow augmentation scheme is derived. Additionally a reduction in the search space is employed along with a variable transformation which generalizes a transformation known from...

  8. Space charge compensation in the Linac4 low energy beam transport line with negative hydrogen ions.

    Science.gov (United States)

    Valerio-Lizarraga, Cristhian A; Lallement, Jean-Baptiste; Leon-Monzon, Ildefonso; Lettry, Jacques; Midttun, Øystein; Scrivens, Richard

    2014-02-01

    The space charge effect of low energy, unbunched ion beams can be compensated by the trapping of ions or electrons into the beam potential. This has been studied for the 45 keV negative hydrogen ion beam in the CERN Linac4 Low Energy Beam Transport using the package IBSimu [T. Kalvas et al., Rev. Sci. Instrum. 81, 02B703 (2010)], which allows the space charge calculation of the particle trajectories. The results of the beam simulations will be compared to emittance measurements of an H(-) beam at the CERN Linac4 3 MeV test stand, where the injection of hydrogen gas directly into the beam transport region has been used to modify the space charge compensation degree.

  9. Space charge compensation in the Linac4 low energy beam transport line with negative hydrogen ions

    Energy Technology Data Exchange (ETDEWEB)

    Valerio-Lizarraga, Cristhian A., E-mail: cristhian.alfonso.valerio.lizarraga@cern.ch [CERN, Geneva (Switzerland); Departamento de Investigación en Física, Universidad de Sonora, Hermosillo (Mexico); Lallement, Jean-Baptiste; Lettry, Jacques; Scrivens, Richard [CERN, Geneva (Switzerland); Leon-Monzon, Ildefonso [Facultad de Ciencias Fisico-Matematicas, Universidad Autónoma de Sinaloa, Culiacan (Mexico); Midttun, Øystein [CERN, Geneva (Switzerland); University of Oslo, Oslo (Norway)

    2014-02-15

    The space charge effect of low energy, unbunched ion beams can be compensated by the trapping of ions or electrons into the beam potential. This has been studied for the 45 keV negative hydrogen ion beam in the CERN Linac4 Low Energy Beam Transport using the package IBSimu [T. Kalvas et al., Rev. Sci. Instrum. 81, 02B703 (2010)], which allows the space charge calculation of the particle trajectories. The results of the beam simulations will be compared to emittance measurements of an H{sup −} beam at the CERN Linac4 3 MeV test stand, where the injection of hydrogen gas directly into the beam transport region has been used to modify the space charge compensation degree.

  10. Homogenization of the Poisson-Nernst-Planck Equations for Ion Transport in Charged Porous Media

    CERN Document Server

    Schmuck, Markus

    2012-01-01

    Effective Poisson-Nernst-Planck (PNP) equations are derived for macroscopic ion transport in charged porous media. Homogenization analysis is performed for a two-component pe- riodic composite consisting of a dilute electrolyte continuum (described by standard PNP equations) and a continuous dielectric matrix, which is impermeable to the ions and carries a given surface charge. Three new features arise in the upscaled equations: (i) the effective ionic diffusivities and mobilities become tensors, related to the microstructure; (ii) the effective permittivity is also a tensor, depending on the electrolyte/matrix permittivity ratio and the ratio of the Debye screening length to mean pore size; and (iii) the surface charge per volume appears as a continuous "background charge density". The coeffcient tensors in the macroscopic PNP equations can be calculated from periodic reference cell problem, and several examples are considered. For an insulating solid matrix, all gradients are corrected by a single tortuosit...

  11. Transport and Deposition of Variably Charged Soil Colloids in Saturated Porous Media

    DEFF Research Database (Denmark)

    Sharma, Anu; Kawmoto, Ken; Møldrup, Per;

    2012-01-01

    A series of column experiments was conducted to investigate the transport and deposition of variably charged colloids in saturated porous media. Soil colloids with diameters colloids) and a red-yellow soil from...... Okinawa (RYS colloids) in Japan. The VAS colloids exhibited a negative surface charge with a high pH dependency, whereas the RYS colloids exhibited a negative surface charge with less pH dependency. The soil colloids were applied as colloidal suspensions to 10-cm-long saturated sand columns packed....... Breakthrough curves and deposition profiles for soil colloids were strong functions of the hydrodynamics, solution pH, and surface charge of the colloids and sand grains. Greater deposition was typical for lower flow rates and lower pH. The deposition of VAS colloids in both sands under low-pH conditions...

  12. Iterated local search and record-to-record travel applied to the fixed charge transportation problem

    DEFF Research Database (Denmark)

    Andersen, Jeanne; Klose, Andreas

    , transportation costs do, however, include a fixed charge. Iterated local search and record-to-record travel are both simple local search based meta-heuristics that, to our knowledge, not yet have been applied to the FCTP. In this paper, we apply both types of search strategies and combine them into a single......The fixed charge transportation problem (FCTP) is a well-known and difficult optimization problem with lots of applications in logistics. It consists in finding a minimum cost network flow from a set of suppliers to a set of customers. Beside costs proportional to quantities transported...... heuristic search procedure for the FCTP. The hybrid approach results in a relatively efficient heuristic method, capable to improve the currently best known heuristics for the FCTP on some of the test problem instances usually considered in the literature....

  13. Vertical charge-carrier transport in Si nanocrystal/SiO2 multilayer structures.

    Science.gov (United States)

    Osinniy, V; Lysgaard, S; Kolkovsky, Vl; Pankratov, V; Nylandsted Larsen, A

    2009-05-13

    Charge-carrier transport in multilayer structures of Si nanocrystals (NCs) embedded in a SiO(2) matrix grown by magnetron sputtering has been investigated. The presence of two types of Si NCs with different diameters after post-growth annealing is concluded from transmission-electron microscopy and photoluminescence measurements. Based on the electric field and temperature dependences of capacitance and resistivity, it is established that the carrier transport is best described by a combination of phonon-assisted and direct tunneling mechanisms. Poole-Frenkel tunneling seems to be a less suitable mechanism to explain the vertical carrier transport due to the very high values of refractive indices obtained within this model. The possibility to more effectively collect charge carriers generated by light in structures having Si NCs of different size is discussed.

  14. Charge transport and recombination dynamics in organic bulk heterojunction solar cells

    Energy Technology Data Exchange (ETDEWEB)

    Baumann, Andreas

    2011-08-02

    The charge transport in disordered organic bulk heterojunction (BHJ) solar cells is a crucial process affecting the power conversion efficiency (PCE) of the solar cell. With the need of synthesizing new materials for improving the power conversion efficiency of those cells it is important to study not only the photophysical but also the electrical properties of the new material classes. Thereby, the experimental techniques need to be applicable to operating solar cells. In this work, the conventional methods of transient photoconductivity (also known as ''Time-of-Flight'' (TOF)), as well as the transient charge extraction technique of ''Charge Carrier Extraction by Linearly Increasing Voltage'' (CELIV) are performed on different organic blend compositions. Especially with the latter it is feasible to study the dynamics - i.e. charge transport and charge carrier recombination - in bulk heterojunction (BHJ) solar cells with active layer thicknesses of 100-200 nm. For a well performing organic BHJ solar cells the morphology is the most crucial parameter finding a trade-off between an efficient photogeneration of charge carriers and the transport of the latter to the electrodes. Besides the morphology, the nature of energetic disorder of the active material blend and its influence on the dynamics are discussed extensively in this work. Thereby, the material system of poly(3-hexylthiophene-2,5-diyl) (P3HT) and [6,6]-phenyl-C{sub 61}butyric acid methyl ester (PC{sub 61}BM) serves mainly as a reference material system. New promising donor or acceptor materials and their potential for application in organic photovoltaics are studied in view of charge dynamics and compared with the reference system. With the need for commercialization of organic solar cells the question of the impact of environmental conditions on the PCE of the solar cells raises. In this work, organic BHJ solar cells exposed to synthetic air for finite duration are

  15. Charge Transport Properties of Tetrabenz[a,c,h,jl-anthracene Derivatives

    Institute of Scientific and Technical Information of China (English)

    CHEN Zi-Ran; YU Wen-Hao; LI Quan

    2012-01-01

    Charge transport properties of F, OH, OCH3, SH and SCH3-substituted tetra- benz[a,c,h,j]- anthracene derivative molecules have been investigated theoretically at the B3LYP/6-31G** level using Marcus theory. The results showed that at 300 K, the hole or electron transport capability of F or SH-substituted molecules was better obviously than that of OH or OCH3-substituted molecules, The electron transport capability of SCH3-substituted and F or SH-substituted molecules was superior to their hole transport capability, respectively. F, SH or SCH3-substituted tetrabenz[a,c,h,j]-anthracene derivative molecules can be used as electron transport materials.

  16. Effects of Confinement on Microstructure and Charge Transport in High Performance Semicrystalline Polymer Semiconductors

    KAUST Repository

    Himmelberger, Scott

    2012-11-23

    The film thickness of one of the most crystalline and highest performing polymer semiconductors, poly(2,5-bis(3-tetradecylthiophen-2-yl)thieno[3,2-b] thiophene) (PBTTT), is varied in order to determine the effects of interfaces and confinement on the microstructure and performance in organic field effect transistors (OFETs). Crystalline texture and overall film crystallinity are found to depend strongly on film thickness and thermal processing. The angular distribution of crystallites narrows upon both a decrease in film thickness and thermal annealing. These changes in the film microstructure are paired with thin-film transistor characterization and shown to be directly correlated with variations in charge carrier mobility. Charge transport is shown to be governed by film crystallinity in films below 20 nm and by crystalline orientation for thicker films. An optimal thickness is found for PBTTT at which the mobility is maximized in unannealed films and where mobility reaches a plateau at its highest value for annealed films. The effects of confinement on the morphology and charge transport properties of poly(2,5-bis(3-tetradecylthiophen-2-yl) thieno[3,2-b]thiophene) (PBTTT) are studied using quantitative X-ray diffraction and field-effect transistor measurements. Polymer crystallinity is found to limit charge transport in the thinnest films while crystalline texture and intergrain connectivity modulate carrier mobility in thicker films. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  17. Charge transport through split photoelectrodes in dye-sensitized solar cells

    Energy Technology Data Exchange (ETDEWEB)

    Fakharuddin, Azhar; Ahmed, Irfan; Yusoff, Mashitah M.; Jose, Rajan, E-mail: rjose@ump.edu.my [Nanostructured Renewable Energy Materials Laboratory, Faculty of Industrial Sciences and Technology, Universiti Malaysia Pahang, Kuantan 26300 (Malaysia); Khalidin, Zulkeflee [Faculty of Electrical and Electronics Engineering, Universiti Malaysia Pahang, Kuantan 26600 (Malaysia)

    2014-04-28

    Charge transport and recombination are relatively ignored parameters while upscaling dye-sensitized solar cells (DSCs). Enhanced photovoltaic parameters are anticipated by merely widening the devices physical dimensions, viz., thickness and area as evident from the device design adopted in reported large area DSCs. These strip designs lead to ≤50% loss in photocurrent compared to the high efficiency lab scale devices. Herein, we report that the key to achieving higher current density (J{sub SC}) is optimized diffusion volume rather than the increased photoelectrode area because kinetics of the devices is strongly influenced by the varied choices of diffusion pathways upon increasing the electrode area. For a given electrode area and thickness, we altered the photoelectrode design by splitting the electrode into multiple fractions to restrict the electron diffusion pathways. We observed a correlation between the device physical dimensions and its charge collection efficiency via current-voltage and impedance spectroscopy measurements. The modified electrode designs showed >50% increased J{sub SC} due to shorter transport time, higher recombination resistance and enhanced charge collection efficiency compared to the conventional ones despite their similar active volume (∼3.36 × 10{sup −4} cm{sup 3}). A detailed charge transport characteristic of the split devices and their comparison with single electrode configuration is described in this article.

  18. 2D coherent charge transport in highly ordered conducting polymers doped by solid state diffusion

    Science.gov (United States)

    Kang, Keehoon; Watanabe, Shun; Broch, Katharina; Sepe, Alessandro; Brown, Adam; Nasrallah, Iyad; Nikolka, Mark; Fei, Zhuping; Heeney, Martin; Matsumoto, Daisuke; Marumoto, Kazuhiro; Tanaka, Hisaaki; Kuroda, Shin-Ichi; Sirringhaus, Henning

    2016-08-01

    Doping is one of the most important methods to control charge carrier concentration in semiconductors. Ideally, the introduction of dopants should not perturb the ordered microstructure of the semiconducting host. In some systems, such as modulation-doped inorganic semiconductors or molecular charge transfer crystals, this can be achieved by spatially separating the dopants from the charge transport pathways. However, in conducting polymers, dopants tend to be randomly distributed within the conjugated polymer, and as a result the transport properties are strongly affected by the resulting structural and electronic disorder. Here, we show that in the highly ordered lamellar microstructure of a regioregular thiophene-based conjugated polymer, a small-molecule p-type dopant can be incorporated by solid state diffusion into the layers of solubilizing side chains without disrupting the conjugated layers. In contrast to more disordered systems, this allows us to observe coherent, free-electron-like charge transport properties, including a nearly ideal Hall effect in a wide temperature range, a positive magnetoconductance due to weak localization and the Pauli paramagnetic spin susceptibility.

  19. Charge Carrier Transport and Photogeneration in P3HT:PCBM Photovoltaic Blends

    KAUST Repository

    Laquai, Frederic

    2015-05-03

    This article reviews the charge transport and photogeneration in bulk-heterojunction solar cells made from blend films of regioregular poly(3-hexylthiophene) (RR-P3HT) and methano­fullerene (PCBM). The charge transport, specifically the hole mobility in the RR-P3HT phase of the polymer:fullerene photovoltaic blend, is dramatically affected by thermal annealing. The hole mobility increases more than three orders of magnitude and reaches a value of up to 2 × 10−4 cm2 V−1 s−1 after the thermal annealing process as a result of an improved semi-crystallinity of the film. This significant increase of the hole mobility balances the electron and hole mobilities in a photovoltaic blend in turn reducing space-charge formation, and this is the most important factor for the strong enhancement of the photovoltaic efficiency compared to an as cast, that is, non-annealed device. In fact, the balanced charge carrier mobility in RR-P3HT:PCBM blends in combination with a field- and temperature-independent charge carrier generation and greatly reduced non-geminate recombination explains the large quantum efficiencies mea­sured in P3HT:PCBM photovoltaic devices.

  20. Charge trapping and carrier transport mechanism in silicon-rich silicon oxynitride

    Energy Technology Data Exchange (ETDEWEB)

    Yu Zhenrui [Department of Electronics, INAOE, Apdo. 51, Puebla, Pue. 72000 (Mexico)]. E-mail: yinaoep@yahoo.mx; Aceves, Mariano [Department of Electronics, INAOE, Apdo. 51, Puebla, Pue. 72000 (Mexico); Carrillo, Jesus [CIDS, BUAP, Puebla, Pue. (Mexico); Lopez-Estopier, Rosa [Department of Electronics, INAOE, Apdo. 51, Puebla, Pue. 72000 (Mexico)

    2006-12-05

    The charge-trapping and carrier transport properties of silicon-rich silicon oxynitride (SRO:N) were studied. The SRO:N films were deposited by low pressure chemical vapor deposition. Infrared (IR) and transmission electron microscopic (TEM) measurements were performed to characterize their structural properties. Capacitance versus voltage and current versus voltage measurements (I-V) were used to study the charge-trapping and carrier transport mechanism. IR and TEM measurements revealed the existence of Si nanodots in SRO:N films. I-V measurements revealed that there are two conduction regimes divided by a threshold voltage V {sub T}. When the applied voltage is smaller than V {sub T}, the current is dominated by the charge transfer between the SRO:N and substrate; and in this regime only dynamic charging/discharging of the SRO:N layer is observed. When the voltage is larger than V {sub T}, the current increases rapidly and is dominated by the Poole-Frenkel mechanism; and in this regime, large permanent trapped charge density is obtained. Nitrogen incorporation significantly reduced the silicon nanodots or defects near the SRO:N/Si interface. However, a significant increase of the density of silicon nanodot in the bulk of the SRO:N layer is obtained.

  1. Charge carrier transport in molecularly doped polycarbonate as a test case for the dipolar glass model.

    Science.gov (United States)

    Novikov, S V; Tyutnev, A P

    2013-03-14

    We present the results of Monte Carlo simulations of the charge carrier transport in a disordered molecular system containing spatial and energetic disorders using the dipolar glass model. Model parameters of the material were chosen to fit a typical polar organic photoconductor polycarbonate doped with 30% of aromatic hydrazone, whose transport properties are well documented in literature. Simulated carrier mobility demonstrates a usual Poole-Frenkel field dependence and its slope is very close to the experimental value without using any adjustable parameter. At room temperature transients are universal with respect to the electric field and transport layer thickness. At the same time, carrier mobility does not depend on the layer thickness and transients develop a well-defined plateau where the current does not depend on time, thus demonstrating a non-dispersive transport regime. Tails of the transients decay as power law with the exponent close to -2. This particular feature indicates that transients are close to the boundary between dispersive and non-dispersive transport regimes. Shapes of the simulated transients are in very good agreement with the experimental ones. In summary, we provide a first verification of a self-consistency of the dipolar glass transport model, where major transport parameters, extracted from the experimental transport data, are then used in the transport simulation, and the resulting mobility field dependence and transients are in very good agreement with the initial experimental data.

  2. Charge States of Solar Cosmic Rays and Constraints on Acceleration Times and Coronal Transport

    CERN Document Server

    Ruffolo, D

    1997-01-01

    We examine effects on the charge states of energetic ions associated with gradual solar flares due to shock heating and stripping at high ion velocities. Recent measurements of the mean charges of various elements after the flares of 1992 Oct 30 and 1992 Nov 2 allow one to place limits on the product of the electron density times the acceleration or coronal residence time. In particular, any residence in coronal loops must be for < 0.03 s, which rules out models of coronal transport in loops, such as the bird cage model. The results do not contradict models of shock acceleration of energetic ions from coronal plasma at various solar longitudes.

  3. The influence of morphology on charge transport/recombination dynamics in planar perovskite solar cells

    Science.gov (United States)

    Yu, Man; Wang, Yi; Wang, Hao-Yi; Han, Jun; Qin, Yujun; Zhang, Jian-Ping; Ai, Xi-Cheng

    2016-10-01

    The photovoltaic performance of planar perovskite solar cell is significantly influenced by the morphology of perovskite film. In this work, five kinds of devices with different perovskite film morphologies were prepared by varying the concentration of CH3NH3Cl in precursor solutions. We found that best morphology of perovskite film results in the excellent photovoltaic performance with an average efficiency of 15.52% and a champion efficiency of 16.38%. Transient photovoltage and photocurrent measurements are performed to elucidate the mechanism of photoelectric conversion processes, which shows that the charge recombination is effectively suppressed and the charge transport is obviously promoted by optimized morphology.

  4. Coulombic interactions and multicomponent ionic dispersion during transport of charged species in heterogeneous porous media

    DEFF Research Database (Denmark)

    Muniruzzaman, Muhammad; Rolle, Massimo

    Electrochemical cross-coupling plays a significant role for transport of charged species in porous media [1, 2]. In this study we performed flow-through experiments in a quasi two-dimensional setup using dilute solutions of strong electrolytes to study the influence of charge interactions on mass...... transfer of ionic species in saturated porous media. The experiments were carried out under advection-dominated conditions (seepage velocity: 1 and 1.5 m/day) in two well-defined heterogeneous domains where flow diverging around a low-permeability inclusion and flow focusing in high-permeability zones...

  5. Transport, charge exchange and loss of energetic heavy ions in the earth's radiation belts - Applicability and limitations of theory

    Science.gov (United States)

    Spjeldvik, W. N.

    1981-01-01

    Computer simulations of processes which control the relative abundances of ions in the trapping regions of geospace are compared with observations from discriminating ion detectors. Energy losses due to Coulomb collisions between ions and exospheric neutrals are considered, along with charge exchange losses and internal charge exchanges. The time evolution of energetic ion fluxes of equatorially mirroring ions under radial diffusion is modelled to include geomagnetic and geoelectric fluctutations. Limits to the validity of diffusion transport theory are discussed, and the simulation is noted to contain provisions for six ionic charge states and the source effect on the radiation belt oxygen ion distributions. Comparisons are made with ion flux data gathered on Explorer 45 and ISEE-1 spacecraft and results indicate that internal charge exchanges cause the radiation belt ion charge state to be independent of source charge rate characteristics, and relative charge state distribution is independent of the radially diffusive transport rate below the charge state redistribution zone.

  6. EBQ code: transport of space-charge beams in axially symmetric devices

    Energy Technology Data Exchange (ETDEWEB)

    Paul, A.C.

    1982-11-01

    Such general-purpose space charge codes as EGUN, BATES, WOLF, and TRANSPORT do not gracefully accommodate the simulation of relativistic space-charged beams propagating a long distance in axially symmetric devices where a high degree of cancellation has occurred between the self-magnetic and self-electric forces of the beam. The EBQ code was written specifically to follow high current beam particles where space charge is important in long distance flight in axially symmetric machines possessing external electric and magnetic field. EBQ simultaneously tracks all trajectories so as to allow procedures for charge deposition based on inter-ray separations. The orbits are treated in Cartesian geometry (position and momentum) with z as the independent variable. Poisson's equation is solved in cylindrical geometry on an orthogonal rectangular mesh. EBQ can also handle problems involving multiple ion species where the space charge from each must be included. Such problems arise in the design of ion sources where different charge and mass states are present.

  7. Charge transport dependent high open circuit voltage tandem organic photovoltaic cells with low temperature deposited HATCN-based charge recombination layers.

    Science.gov (United States)

    Wei, Huai-Xin; Zu, Feng-Shuo; Li, Yan-Qing; Chen, Wen-Cheng; Yuan, Yi; Tang, Jian-Xin; Fung, Man-Keung; Lee, Chun-Sing; Noh, Yong-Young

    2016-02-01

    Mechanisms of charge transport between the interconnector and its neighboring layers in tandem organic photovoltaic cells have been systematically investigated by studying electronic properties of the involving interfaces with photoelectron spectroscopies and performance of the corresponding devices. The results show that charge recombination occurs at HATCN and its neighboring hole transport layers which can be deposited at low temperature. The hole transport layer plays an equal role to the interconnector itself. These insights provide guidance for the identification of new materials and the device architecture for high performance devices.

  8. Solving the Single-Sink, Fixed-Charge, Multiple-Choice Transportation Problem by Dynamic Programming

    DEFF Research Database (Denmark)

    Christensen, Tue; Andersen, Kim Allan; Klose, Andreas

    2013-01-01

    This paper considers a minimum-cost network flow problem in a bipartite graph with a single sink. The transportation costs exhibit a staircase cost structure because such types of transportation cost functions are often found in practice. We present a dynamic programming algorithm for solving...... this so-called single-sink, fixed-charge, multiple-choice transportation problem exactly. The method exploits heuristics and lower bounds to peg binary variables, improve bounds on flow variables, and reduce the state-space variable. In this way, the dynamic programming method is able to solve large...... instances with up to 10,000 nodes and 10 different transportation modes in a few seconds, much less time than required by a widely used mixed-integer programming solver and other methods proposed in the literature for this problem....

  9. Anomalously augmented charge transport capabilities of biomimetically transformed collagen intercalated nano graphene based biocolloids

    CERN Document Server

    Dhar, Purbarun; Nayar, Suprabha; Das, Sarit K

    2015-01-01

    Collagen micro fibrils bio mimetically intercalate graphitic structures in aqueous media to form graphene nano platelets collagen complex (G Cl). Synthesized G Cl based stable, aqueous bio nanocolloids exhibit anomalously augmented charge transportation capabilities over simple collagen or graphene based colloids. The concentration tunable electrical transport properties of synthesized aqueous G Cl bio nanocolloids has been experimentally observed, theoretically analyzed and mathematically modeled. A comprehensive approach to mathematically predict the electrical transport properties of simple graphene and collagen based colloids has been presented. A theoretical formulation to explain the augmented transport characteristics of the G Cl bio nanocolloids based on the physico chemical interactions among the two entities, as revealed from extensive characterizations of the G Cl bio complex, has also been proposed. Physical interactions between the zwitterionic amino acid molecules within the collagen triple heli...

  10. Transport rectification in nanopores with outer membranes modified with surface charges and polyelectrolytes.

    Science.gov (United States)

    Tagliazucchi, Mario; Rabin, Yitzhak; Szleifer, Igal

    2013-10-22

    This work reports a comprehensive theoretical study of the transport-rectification properties of cylindrical nanopores with neutral inner walls and chemically modified outer membrane. The chemical species on the two outer sides of the membrane have charges of opposite sign and can be either surface-confined species (i.e., surface charges) or polyelectrolyte brushes. The advantage of this design over other types of rectifying nanopores is that it requires controlling the composition of the outer walls of the pore (which are easy to access) rather than the inner walls, thus simplifying the fabrication process. Ion-current rectification in nanopores with charged outer walls is ascribed to applied-potential-induced changes in the ionic concentration within the pore. The rectification efficiency is studied as a function of pore length, radius, surface charge and bulk electrolyte concentration. An analytical model is derived for the case of surface-confined charges that predicts the current-potential curves in very good agreement with the numerical calculations. Neutral nanopores with polyelectrolyte-modified outer walls have two distinct advantages compared to surface-charged systems: (i) they exhibit higher rectification factors due to the large charge density immobilized by the polyelectrolyte brushes, and (ii) the applied potential deforms the polyelectrolyte chains toward the oppositely charged electrode. This deformation brings the polyelectrolyte brushes into the pore in the low conductivity state and expels them from the pore in the high conductivity regime. Calculations of the potentials of mean-force suggest that the applied-field-induced conformational changes can be used to control the translocation of cargoes larger than ions, such as proteins and nanoparticles.

  11. Spiro-OMeTAD single crystals: Remarkably enhanced charge-carrier transport via mesoscale ordering

    KAUST Repository

    Shi, Dong

    2016-04-15

    We report the crystal structure and hole-transport mechanism in spiro-OMeTAD [2,2′,7,7′-tetrakis(N,N-di-p-methoxyphenyl-amine)9,9′-spirobifluorene], the dominant hole-transporting material in perovskite and solid-state dye-sensitized solar cells. Despite spiro-OMeTAD’s paramount role in such devices, its crystal structure was unknown because of highly disordered solution-processed films; the hole-transport pathways remained ill-defined and the charge carrier mobilities were low, posing a major bottleneck for advancing cell efficiencies. We devised an antisolvent crystallization strategy to grow single crystals of spiro-OMeTAD, which allowed us to experimentally elucidate its molecular packing and transport properties. Electronic structure calculations enabled us to map spiro-OMeTAD’s intermolecular charge-hopping pathways. Promisingly, single-crystal mobilities were found to exceed their thin-film counterparts by three orders of magnitude. Our findings underscore mesoscale ordering as a key strategy to achieving breakthroughs in hole-transport material engineering of solar cells.

  12. Monte Carlo Simulations of Charge Transport in 2D Organic Photovoltaics.

    Science.gov (United States)

    Gagorik, Adam G; Mohin, Jacob W; Kowalewski, Tomasz; Hutchison, Geoffrey R

    2013-01-01

    The effect of morphology on charge transport in organic photovoltaics is assessed using Monte Carlo. In isotopic two-phase morphologies, increasing the domain size from 6.3 to 18.3 nm improves the fill factor by 11.6%, a result of decreased tortuosity and relaxation of Coulombic barriers. Additionally, when small aggregates of electron acceptors are interdispersed into the electron donor phase, charged defects form in the system, reducing fill factors by 23.3% on average, compared with systems without aggregates. In contrast, systems with idealized connectivity show a 3.31% decrease in fill factor when domain size was increased from 4 to 64 nm. We attribute this to a decreased rate of exciton separation at donor-acceptor interfaces. Finally, we notice that the presence of Coulomb interactions increases device performance as devices become smaller. The results suggest that for commonly found isotropic morphologies the Coulomb interactions between charge carriers dominates exciton separation effects.

  13. Charge transport in graphene and light propagation in periodic dielectric structures with metamaterials: a comparative study

    CERN Document Server

    Bliokh, Yury; Nori, Franco

    2013-01-01

    We explore the optical properties of periodic layered media containing left-handed metamaterials. This study is facilitated by several analogies between the propagation of light in such media and charge transport in graphene. We derive conditions when these two problems become equivalent, i.e., the equations and the boundary conditions for the corresponding wave functions coincide. It is shown that the photonic band-gap structure of a periodic system built of alternating left- and right-handed dielectrics contains conical singularities similar to the Dirac points in the energy spectrum of charged quasiparticles in graphene. Such singularities in the zone structure of the infinite systems give rise to rather unusual properties of the light transport in finite samples. In a single numerical experiment (propagation of a Gaussian beam through a mixed stack of normal and meta-dielectrics) we demonstrate simultaneously four Dirac point-induced anomalies: (i) diffusion-like decay of the intensity at forbidden freque...

  14. Spin and charge transport in the presence of spin-orbit interaction

    Indian Academy of Sciences (India)

    T P Pareek; P Bruno

    2002-02-01

    We present the study of spin and charge transport in nanostructures in the presence of spin-orbit (SO) interaction. Single band tight binding Hamiltonians for Elliot–Yafet and Rashba SO interaction are derived. Using these tight binding Hamiltonians and spin resolved Landauer–Büttiker formula, spin and charge transport is studied. Specifically numerical results are presented for a new method to perform magnetic scanning tunneling microscopy with non-magnetic tip but in the presence of Elliot–Yafet SO interaction. The spin relaxation phenomena in two-dimensional electron gas in the presence of Rashba SO interaction are studied and contrary to naive expectation, it is shown that disorder helps to reduce spin relaxation.

  15. Structure and Morphology Control in Thin Films of Conjugated Polymers for an Improved Charge Transport

    Directory of Open Access Journals (Sweden)

    Haiyang Wang

    2013-11-01

    Full Text Available The morphological and structural features of the conjugated polymer films play an important role in the charge transport and the final performance of organic optoelectronics devices [such as organic thin-film transistor (OTFT and organic photovoltaic cell (OPV, etc.] in terms of crystallinity, packing of polymer chains and connection between crystal domains. This review will discuss how the conjugated polymer solidify into, for instance, thin-film structures, and how to control the molecular arrangement of such functional polymer architectures by controlling the polymer chain rigidity, polymer solution aggregation, suitable processing procedures, etc. These basic elements in intrinsic properties and processing strategy described here would be helpful to understand the correlation between morphology and charge transport properties and guide the preparation of efficient functional conjugated polymer films correspondingly.

  16. Indications of c-axis Charge Transport in Hole Doped Triangular Antiferromagnets

    Institute of Scientific and Technical Information of China (English)

    LIANG Ying; LIU Bin; FENG Shi-Ping

    2004-01-01

    The c-axis charge transport of the hole doped triangular antiferromagnet is investigated within the tJ model by considering the incoherent interlayer hopping.It is shown that the c-axis charge transport of the hole doped triangular antiferromagnet is essentially determined by the scattering from the in-plane fluctuation.The c-axis conductivity spectrum shows a lov-energy peak and the unusual high-energy broad band,while the c-axis resistivity is characterized by a crossover from the high temperature metallic-like behavior to the Iow temperature insulating-like behavior,which is qualitatively consistent with those of the hole doped square lattice antiferromagnet.

  17. Charge transport mechanisms of graphene/semiconductor Schottky barriers: A theoretical and experimental study

    Science.gov (United States)

    Zhong, Haijian; Xu, Ke; Liu, Zhenghui; Xu, Gengzhao; Shi, Lin; Fan, Yingmin; Wang, Jianfeng; Ren, Guoqiang; Yang, Hui

    2014-01-01

    Graphene has been proposed as a material for semiconductor electronic and optoelectronic devices. Understanding the charge transport mechanisms of graphene/semiconductor Schottky barriers will be crucial for future applications. Here, we report a theoretical model to describe the transport mechanisms at the interface of graphene and semiconductors based on conventional semiconductor Schottky theory and a floating Fermi level of graphene. The contact barrier heights can be estimated through this model and be close to the values obtained from the experiments, which are lower than those of the metal/semiconductor contacts. A detailed analysis reveals that the barrier heights are as the function of the interface separations and dielectric constants, and are influenced by the interfacial states of semiconductors. Our calculations show how this behavior of lowering barrier heights arises from the Fermi level shift of graphene induced by the charge transfer owing to the unique linear electronic structure.

  18. Charge transport mechanisms of graphene/semiconductor Schottky barriers: A theoretical and experimental study

    Energy Technology Data Exchange (ETDEWEB)

    Zhong, Haijian; Liu, Zhenghui; Xu, Gengzhao; Shi, Lin; Fan, Yingmin; Yang, Hui [Suzhou Institute of Nano-Tech and Nano-Bionics, CAS, Suzhou 215123 (China); Xu, Ke, E-mail: kxu2006@sinano.ac.cn; Wang, Jianfeng; Ren, Guoqiang [Suzhou Institute of Nano-Tech and Nano-Bionics, CAS, Suzhou 215123 (China); Suzhou Nanowin Science and Technology Co., Ltd., Suzhou 215123 (China)

    2014-01-07

    Graphene has been proposed as a material for semiconductor electronic and optoelectronic devices. Understanding the charge transport mechanisms of graphene/semiconductor Schottky barriers will be crucial for future applications. Here, we report a theoretical model to describe the transport mechanisms at the interface of graphene and semiconductors based on conventional semiconductor Schottky theory and a floating Fermi level of graphene. The contact barrier heights can be estimated through this model and be close to the values obtained from the experiments, which are lower than those of the metal/semiconductor contacts. A detailed analysis reveals that the barrier heights are as the function of the interface separations and dielectric constants, and are influenced by the interfacial states of semiconductors. Our calculations show how this behavior of lowering barrier heights arises from the Fermi level shift of graphene induced by the charge transfer owing to the unique linear electronic structure.

  19. Quantized Hamiltonian dynamics captures the low-temperature regime of charge transport in molecular crystals.

    Science.gov (United States)

    Wang, Linjun; Akimov, Alexey V; Chen, Liping; Prezhdo, Oleg V

    2013-11-07

    The quantized Hamiltonian dynamics (QHD) theory provides a hierarchy of approximations to quantum dynamics in the Heisenberg representation. We apply the first-order QHD to study charge transport in molecular crystals and find that the obtained equations of motion coincide with the Ehrenfest theory, which is the most widely used mixed quantum-classical approach. Quantum initial conditions required for the QHD variables make the dynamics surpass Ehrenfest. Most importantly, the first-order QHD already captures the low-temperature regime of charge transport, as observed experimentally. We expect that simple extensions to higher-order QHDs can efficiently represent other quantum effects, such as phonon zero-point energy and loss of coherence in the electronic subsystem caused by phonons.

  20. Charge transport through biomolecular wires in a solvent: bridging molecular dynamics and model Hamiltonian approaches.

    Science.gov (United States)

    Gutiérrez, R; Caetano, R A; Woiczikowski, B P; Kubar, T; Elstner, M; Cuniberti, G

    2009-05-22

    We present a hybrid method based on a combination of classical molecular dynamics simulations, quantum-chemical calculations, and a model Hamiltonian approach to describe charge transport through biomolecular wires with variable lengths in presence of a solvent. The core of our approach consists in a mapping of the biomolecular electronic structure, as obtained from density-functional based tight-binding calculations of molecular structures along molecular dynamics trajectories, onto a low-dimensional model Hamiltonian including the coupling to a dissipative bosonic environment. The latter encodes fluctuation effects arising from the solvent and from the molecular conformational dynamics. We apply this approach to the case of pG-pC and pA-pT DNA oligomers as paradigmatic cases and show that the DNA conformational fluctuations are essential in determining and supporting charge transport.

  1. Nanoscale charge transport in cytochrome c3/DNA network: Comparative studies between redox-active molecules

    Science.gov (United States)

    Yamaguchi, Harumasa; Che, Dock-Chil; Hirano, Yoshiaki; Suzuki, Masayuki; Higuchi, Yoshiki; Matsumoto, Takuya

    2015-09-01

    The redox-active molecule of a cytochrome c3/DNA network exhibits nonlinear current-voltage (I-V) characteristics with a threshold bias voltage at low temperature and zero-bias conductance at room temperature. I-V curves for the cytochrome c3/DNA network are well matched with the Coulomb blockade network model. Comparative studies of the Mn12 cluster, cytochrome c, and cytochrome c3, which have a wide variety of redox potentials, indicate no difference in charge transport, which suggests that the conduction mechanism is not directly related to the redox states. The charge transport mechanism has been discussed in terms of the newly-formed electronic energy states near the Fermi level, induced by the ionic interaction between redox-active molecules with the DNA network.

  2. Structure and Morphology Control in Thin Films of Conjugated Polymers for an Improved Charge Transport

    OpenAIRE

    Haiyang Wang; Yaozhuo Xu; Xinhong Yu; Rubo Xing; Jiangang Liu; Yanchun Han

    2013-01-01

    The morphological and structural features of the conjugated polymer films play an important role in the charge transport and the final performance of organic optoelectronics devices [such as organic thin-film transistor (OTFT) and organic photovoltaic cell (OPV), etc.] in terms of crystallinity, packing of polymer chains and connection between crystal domains. This review will discuss how the conjugated polymer solidify into, for instance, thin-film structures, and how to control the molecula...

  3. Universality of ac conduction for generalized space-charge transport in ordered solids

    Science.gov (United States)

    Gommans, H. H. P.; Kemerink, M.; Schilders, W. H. A.

    2005-10-01

    On numerous nonmetallic systems, the ac conductivity is observed to follow an approximate power law behavior σ(ω)=ωs with 0Isard scaling law for an arbitrary temperature dependence of the mobility. Our results demonstrate that space-charge transport can lead to the commonly observed power law and scaling behaviors without incorporating disorder. Nevertheless, the implications of disorder are discussed and they are expected to increase the range over which the power law behavior extends.

  4. Charge transport and recombination in P3HT:PbS solar cells

    Energy Technology Data Exchange (ETDEWEB)

    Firdaus, Yuliar; Khetubol, Adis; Van der Auweraer, Mark, E-mail: mark.vanderauweraer@chem.kuleuven.be [Laboratory of Photochemistry and Spectroscopy, Division of Molecular Imaging and Photonics, Chemistry Department, KULeuven, Celestijnenlaan 200 F, B2404, 3001 Leuven (Belgium); Vandenplas, Erwin; Cheyns, David; Gehlhaar, Robert [Imec vzw, Kapeldreef 75, B-3001 Leuven (Belgium)

    2015-03-07

    The charge carrier transport in thin film hybrid solar cells is analyzed and correlated with device performance and the mechanisms responsible for recombination loss. The hybrid bulk heterojunction consisted of a blend of poly(3-hexylthiophene) (P3HT) and small size (2.4 nm) PbS quantum dots (QDs). The charge transport in the P3HT:PbS blends was determined by measuring the space-charge limited current in hole-only and electron-only devices. When the loading of PbS QDs exceeds the percolation threshold, a significant increase of the electron mobility is observed in the blend with PbS QDs. The hole mobility, on the other hand, only slightly decreased upon increasing the loading of PbS QDs. We also showed that the photocurrent is limited by the low shunt resistance rather than by space-charge effects. The significant reduction of the fill factor at high light intensity suggests that under these conditions the non-geminate recombination dominates. However, at open-circuit conditions, the trap-assisted recombination dominates over non-geminate recombination.

  5. Different electronic and charge-transport properties of four organic semiconductors Tetraazaperopyrenes derivatives

    Science.gov (United States)

    Shi, Yarui; Wei, Huiling; Liu, Yufang

    2015-03-01

    Tetraazaperopyrenes (TAPPs) derivatives are high-performance n-type organic semiconductor material families with the remarkable long-term stabilities. The charge carrier mobilities in TAPPs derivatives crystals were calculated by the density functional theory (DFT) method combined with the Marcus-Hush electron-transfer theory. The existence of considerable C-H…F-C bonding defines the conformation of the molecular structure and contributes to its stability. We illustrated how it is possible to control the electronic and charge-transport parameters of TAPPs derivatives as a function of the positions, a type of the substituents. It is found that the core substitution of TAPPs has a drastic influence on the charge-transport mobilities. The maximum electron mobility value of the core-brominated 2,9-bis (perfluoroalkyl)-substituted TAPPs is 0.521 cm2 V-1 s-1, which appear in the orientation angle 95° and 275°. The results demonstrate that the TAPPs with bromine substituents in ortho positions exhibit the best charge-transfer efficiency among the four different TAPP derivatives.

  6. Design rules for charge-transport efficient host materials for phosphorescent organic light-emitting diodes.

    Science.gov (United States)

    May, Falk; Al-Helwi, Mustapha; Baumeier, Björn; Kowalsky, Wolfgang; Fuchs, Evelyn; Lennartz, Christian; Andrienko, Denis

    2012-08-22

    The use of blue phosphorescent emitters in organic light-emitting diodes (OLEDs) imposes demanding requirements on a host material. Among these are large triplet energies, the alignment of levels with respect to the emitter, the ability to form and sustain amorphous order, material processability, and an adequate charge carrier mobility. A possible design strategy is to choose a π-conjugated core with a high triplet level and to fulfill the other requirements by using suitable substituents. Bulky substituents, however, induce large spatial separations between conjugated cores, can substantially reduce intermolecular electronic couplings, and decrease the charge mobility of the host. In this work we analyze charge transport in amorphous 2,8-bis(triphenylsilyl)dibenzofuran, an electron-transporting material synthesized to serve as a host in deep-blue OLEDs. We show that mesomeric effects delocalize the frontier orbitals over the substituents recovering strong electronic couplings and lowering reorganization energies, especially for electrons, while keeping energetic disorder small. Admittance spectroscopy measurements reveal that the material has indeed a high electron mobility and a small Poole-Frenkel slope, supporting our conclusions. By linking electronic structure, molecular packing, and mobility, we provide a pathway to the rational design of hosts with high charge mobilities.

  7. Design study of low-energy beam transport for multi-charge beams at RAON

    Science.gov (United States)

    Bahng, Jungbae; Qiang, Ji; Kim, Eun-San

    2015-12-01

    The Rare isotope Accelerator Of Newness (RAON) at the Rare Isotope Science Project (RISP) is being designed to simultaneously accelerate beams with multiple charge states. It includes a driver superconducting (SC) linac for producing 200 MeV/u and 400 kW continuous wave (CW) heavy ion beams from protons to uranium. The RAON consists of a few electron cyclotron resonance ion sources, a low-energy beam transport (LEBT) system, a CW 81.25 MHz, 500 keV/u radio frequency quadrupole (RFQ) accelerator, a medium-energy beam transport system, the SC linac, and a charge-stripper system. The LEBT system for the RISP accelerator facility consists of a high-voltage platform, two 90° dipoles, a multi-harmonic buncher (MHB), solenoids, electrostatic quadrupoles, a velocity equalizer, and a diagnostic system. The ECR ion sources are located on a high-voltage platform to reach an initial beam energy of 10 keV/u. After extraction, the ion beam is transported through the LEBT system to the RFQ accelerator. The generated charge states are selected by an achromatic bending system and then bunched by the MHB in the LEBT system. The MHB is used to achieve a small longitudinal emittance in the RFQ by generating a sawtooth wave with three harmonics. In this paper, we present the results and issues of the beam dynamics of the LEBT system.

  8. Charge transport in conducting polyaniline co-doped with sulfosalicylic acid and dodecylbenzoyl sulfonic acid

    Institute of Scientific and Technical Information of China (English)

    MA Li; YAN Jun; GAN Meng-Yu; HE Ling; LI Jian-Feng

    2009-01-01

    We prepared conducting polyaniline (PAn) co-doped with sulfosalicylic acid (SSA) and dodecylbenzoyl sulfonic acid (DBSA) in micro-emulsive polymerization, and studied its charge transport behaviors based on the measurement of its electrical conductivity in the temperature range between 203 K and 298 K. The conductivity was found to increase with temperature, similar to the case in semiconductors. Analyzing the experimental data with three models, namely the charge-energy-limited-tunneling model, Kivelson model and the three-dimensional variable range hopping (3D-VRH) model demonstrated that these models all describe well the charge transport behaviors of PAn co-doped with SSA and DBSA within the mentioned temperature range. From calculation with the 3D-VRH model, the hopping distance of the conducting PAn is obviously larger than its localization length. The PAn doped with SSA and DBSA enjoys desirable crystallinity due to the co-doping of two functional sulfonic acids. The macroscopic conductivity may correspond to three-dimensional transport in the network of the bundles, and the metallic islands may be attributed to quasi-one-dimensional bundles.

  9. Charge transport and mobility engineering in two-dimensional transition metal chalcogenide semiconductors.

    Science.gov (United States)

    Li, Song-Lin; Tsukagoshi, Kazuhito; Orgiu, Emanuele; Samorì, Paolo

    2016-01-01

    Two-dimensional (2D) van der Waals semiconductors represent the thinnest, air stable semiconducting materials known. Their unique optical, electronic and mechanical properties hold great potential for harnessing them as key components in novel applications for electronics and optoelectronics. However, the charge transport behavior in 2D semiconductors is more susceptible to external surroundings (e.g. gaseous adsorbates from air and trapped charges in substrates) and their electronic performance is generally lower than corresponding bulk materials due to the fact that the surface and bulk coincide. In this article, we review recent progress on the charge transport properties and carrier mobility engineering of 2D transition metal chalcogenides, with a particular focus on the markedly high dependence of carrier mobility on thickness. We unveil the origin of this unique thickness dependence and elaborate the devised strategies to master it for carrier mobility optimization. Specifically, physical and chemical methods towards the optimization of the major factors influencing the extrinsic transport such as electrode/semiconductor contacts, interfacial Coulomb impurities and atomic defects are discussed. In particular, the use of ad hoc molecules makes it possible to engineer the interface with the dielectric and heal the vacancies in such materials. By casting fresh light on the theoretical and experimental studies, we provide a guide for improving the electronic performance of 2D semiconductors, with the ultimate goal of achieving technologically viable atomically thin (opto)electronics.

  10. Opto-electro-modulated transient photovoltage and photocurrent system for investigation of charge transport and recombination in solar cells

    Science.gov (United States)

    Shi, Jiangjian; Li, Dongmei; Luo, Yanhong; Wu, Huijue; Meng, Qingbo

    2016-12-01

    An opto-electro-modulated transient photovoltage/photocurrent system has been developed to probe microscopic charge processes of a solar cell in its adjustable operating conditions. The reliability of this system is carefully determined by electric circuit simulations and experimental measurements. Using this system, the charge transport, recombination and storage properties of a conventional multicrystalline silicon solar cell under different steady-state bias voltages, and light illumination intensities are investigated. This system has also been applied to study the influence of the hole transport material layer on charge extraction and the microscopic charge processes behind the widely considered photoelectric hysteresis in perovskite solar cells.

  11. Opto-electro-modulated transient photovoltage and photocurrent system for investigation of charge transport and recombination in solar cells.

    Science.gov (United States)

    Shi, Jiangjian; Li, Dongmei; Luo, Yanhong; Wu, Huijue; Meng, Qingbo

    2016-12-01

    An opto-electro-modulated transient photovoltage/photocurrent system has been developed to probe microscopic charge processes of a solar cell in its adjustable operating conditions. The reliability of this system is carefully determined by electric circuit simulations and experimental measurements. Using this system, the charge transport, recombination and storage properties of a conventional multicrystalline silicon solar cell under different steady-state bias voltages, and light illumination intensities are investigated. This system has also been applied to study the influence of the hole transport material layer on charge extraction and the microscopic charge processes behind the widely considered photoelectric hysteresis in perovskite solar cells.

  12. Variable Charge State Impurities in Coupled Kinetic Plasma-Kinetic Neutral Transport Simulations

    Science.gov (United States)

    Stotler, D. P.; Hager, R.; Kim, K.; Koskela, T.; Park, G.

    2015-11-01

    A previous version of the XGC0 neoclassical particle transport code with two fully stripped impurity species was used to study kinetic neoclassical transport in the DIII-D H-mode pedestal. To properly simulate impurities in the scrape-off layer and divertor and to account for radiative cooling, however, the impurity charge state distributions must evolve as the particles are transported into regions of different electron temperatures and densities. To do this, the charge state of each particle in XGC0 is included as a parameter in the list that represents the particle's location in phase space. Impurity ionizations and recombinations are handled with a dedicated collision routine. The associated radiative cooling is accumulated during the process and applied to the electron population later in the time step. The density profiles of the neutral impurities are simulated with the DEGAS 2 neutral transport code and then used as a background for electron impact ionization in XGC0 via a test particle Monte Carlo method analogous to that used for deuterium. This work supported by US DOE contracts DE-AC02-09CH11466.

  13. Directional Charge-Carrier Transport in Oriented Benzodithiophene Covalent Organic Framework Thin Films.

    Science.gov (United States)

    Medina, Dana D; Petrus, Michiel L; Jumabekov, Askhat N; Margraf, Johannes T; Weinberger, Simon; Rotter, Julian M; Clark, Timothy; Bein, Thomas

    2017-02-22

    Charge-carrier transport in oriented COF thin films is an important factor for realizing COF-based optoelectronic devices. We describe how highly oriented electron-donating benzodithiophene BDT-COF thin films serve as a model system for a directed charge-transport study. Oriented BDT-COF films were deposited on different electrodes with excellent control over film roughness and topology, allowing for high-quality electrode-COF interfaces suitable for device fabrication. Hole-only devices were constructed to study the columnar hole mobility of the BDT-COF films. The transport measurements reveal a clear dependency of the measured hole mobilities on the BDT-COF film thickness, where thinner films showed about two orders of magnitude higher mobilities than thicker ones. Transport measurements under illumination yielded an order of magnitude higher mobility than in the dark. In-plane electrical conductivity values of up to 5 × 10(-7) S cm(-1) were obtained for the oriented films. Impedance measurements of the hole-only devices provided further electrical description of the oriented BDT-COF films in terms of capacitance, recombination resistance, and dielectric constant. An exceptionally low dielectric constant value of approximately 1.7 was estimated for the BDT-COF films, a further indication of their highly porous nature. DFT and molecular-dynamics simulations were carried out to gain further insights into the relationships between the COF layer interactions, electronic structure, and the potential device performance.

  14. Charge Transport in Field-Effect Transistors based on Layered Materials and their Heterostructures

    Science.gov (United States)

    Kumar, Jatinder

    In the quest for energy efficiency and device miniaturization, the research in using atomically thin materials for device applications is gaining momentum. The electronic network in layered materials is different from 3D counterparts. It is due to the interlayer couplings and density of states because of their 2D nature. Therefore, understanding the charge transport in layered materials is fundamental to explore the vast opportunities these ultra-thin materials offer. Hence, the challenges targeted in the thesis are: (1) understanding the charge transport in layered materials based on electronic network of quantum and oxide capacitances, (2) studying thickness dependence, ranging from monolayer to bulk, of full range-characteristics of field-effect transistor (FET) based on layered materials, (3) investigating the total interface trap charges to achieve the ultimate subthreshold slope (SS) theoretically possible in FETs, (4) understanding the effect of the channel length on the performance of layered materials, (5) understanding the effect of substrate on performance of the TMDC FETs and studying if the interface of transition metal dichalcogenides (TMDCs)/hexagonalboron nitride (h-BN) can have less enough trap charges to observe ambipolar behavior, (6) Exploring optoelectronic properties in 2D heterostructures that includes understanding graphene/WS2 heterostructure and its optoelectronic applications by creating a p-n junction at the interface. The quality of materials and the interface are the issues for observing and extracting clean physics out of these layered materials and heterostructures. In this dissertation, we realized the use of quantum capacitance in layered materials, substrate effects and carrier transport in heterostructure.

  15. BEAMR: An interactive graphic computer program for design of charged particle beam transport systems

    Science.gov (United States)

    Leonard, R. F.; Giamati, C. C.

    1973-01-01

    A computer program for a PDP-15 is presented which calculates, to first order, the characteristics of charged-particle beam as it is transported through a sequence of focusing and bending magnets. The maximum dimensions of the beam envelope normal to the transport system axis are continuously plotted on an oscilloscope as a function of distance along the axis. Provision is made to iterate the calculation by changing the types of magnets, their positions, and their field strengths. The program is especially useful for transport system design studies because of the ease and rapidity of altering parameters from panel switches. A typical calculation for a system with eight elements is completed in less than 10 seconds. An IBM 7094 version containing more-detailed printed output but no oscilloscope display is also presented.

  16. Initial Energy Logistics Cost Analysis for Stationary, Quasi-Dynamic, and Dynamic Wireless Charging Public Transportation Systems

    Directory of Open Access Journals (Sweden)

    Young Jae Jang

    2016-06-01

    Full Text Available This paper presents an initial investment cost analysis of public transportation systems operating with wireless charging electric vehicles (EVs. There are three different types of wireless charging systems, namely, stationary wireless charging (SWC, in which charging happens only when the vehicle is parked or idle, quasi-dynamic wireless charging (QWC, in which power is transferred when a vehicle is moving slowly or in stop-and-go mode, and dynamic wireless charging (DWC, in which power can be supplied even when the vehicle is in motion. This analysis compares the initial investment costs for these three types of charging systems for a wireless charging-based public transportation system. In particular, this analysis is focused on the energy logistics cost in transportation, which is defined as the cost of transferring and storing the energy needed to operate the transportation system. Performing this initial investment analysis is complicated, because it involves considerable tradeoffs between the costs of batteries in the EV fleet and different kinds of battery-charging infrastructure. Mathematical optimization models for each type of EV and infrastructure system are used to analyze the initial costs. The optimization methods evaluate the minimum initial investment needed to deploy the public transportation system for each type of EV charging solution. To deal with the variable cost estimates for batteries and infrastructure equipment in the current market, a cost-sensitivity analysis is performed. The goal of this analysis is to identify the market cost conditions that are most favorable for each type of wireless charging solution. Furthermore, the cost analysis quantitatively verifies the qualitative comparison of the three different wireless charging types conducted in the previous research.

  17. Mechanisms of nanoparticle internalization and transport across an intestinal epithelial cell model: effect of size and surface charge.

    Science.gov (United States)

    Bannunah, Azzah M; Vllasaliu, Driton; Lord, Jennie; Stolnik, Snjezana

    2014-12-01

    This study investigated the effect of nanoparticle size (50 and 100 nm) and surface charge on their interaction with Caco-2 monolayers as a model of the intestinal epithelium, including cell internalization pathways and the level of transepithelial transport. Initially, toxicity assays showed that cell viability and cell membrane integrity were dependent on the surface charge and applied mass, number, and total surface area of nanoparticles, as tested in two epithelial cell lines, colon carcinoma Caco-2 and airway Calu-3. This also identified suitable nanoparticle concentrations for subsequent cell uptake experiments. Nanoparticle application at doses below half maximal effective concentration (EC₅₀) revealed that the transport efficiency (ratio of transport to cell uptake) across Caco-2 cell monolayers is significantly higher for negatively charged nanoparticles compared to their positively charged counterparts (of similar size), despite the higher level of internalization of positively charged systems. Cell internalization pathways were hence probed using a panel of pharmacological inhibitors aiming to establish whether the discrepancy in transport efficiency is due to different uptake and transport pathways. Vesicular trans-monolayer transport for both positively and negatively charged nanoparticles was confirmed via inhibition of dynamin (by dynasore) and microtubule network (via nocodazole), which significantly reduced the transport of both nanoparticle systems. For positively charged nanoparticles a significant decrease in internalization and transport (46% and 37%, respectively) occurred in the presence of a clathrin pathway inhibitor (chlorpromazine), macropinocytosis inhibition (42%; achieved by 5-(N-ethyl-N-isopropyi)-amiloride), and under cholesterol depletion (38%; via methyl-β-cyclodextrin), but remained unaffected by the inhibition of lipid raft associated uptake (caveolae) by genistein. On the contrary, the most prominent reduction in

  18. Analytical and numerical studies of photo-injected charge transport in molecularly-doped polymers

    Science.gov (United States)

    Roy Chowdhury, Amrita

    The mobility of photo-injected charge carriers in molecularly-doped polymers (MDPs) exhibits a commonly observed, and nearly universal Poole-Frenkel field dependence, mu exp√(beta0E), that has been shown to arise from the correlated Gaussian energy distribution of transport sites encountered by charges undergoing hopping transport through the material. Analytical and numerical studies of photo-injected charge transport in these materials are presented here with an attempt to understand how specific features of the various models developed to describe these systems depend on the microscopic parameters that define them. Specifically, previously published time-of-flight mobility data for the molecularly doped polymer 30% DEH:PC (polycarbonate doped with 30 wt.% aromatic hydrazone DEH) is compared with direct analytical and numerical predictions of five disorder-based models, the Gaussian disorder model (GDM) of Bassler, and four correlated disorder models introduced by Novikov, et al., and by Parris, et al. In these numerical studies, disorder parameters describing each model were varied from reasonable starting conditions, in order to give the best overall fit. The uncorrelated GDM describes the Poole-Frenkel field dependence of the mobility only at very high fields, but fails for fields lower than about 64 V/mum. The correlated disorder models with small amounts of geometrical disorder do a good over-all job of reproducing a robust Poole-Frenkel field dependence, with correlated disorder theories that employ polaron transition rates showing qualitatively better agreement with experiment than those that employ Miller-Abrahams rates. In a separate study, the heuristic treatment of spatial or geometric disorder incorporated in existing theories is critiqued, and a randomly-diluted lattice gas model is developed to describe the spatial disorder of the transport sites in a more realistic way.

  19. Bulk charge carrier transport in push-pull type organic semiconductor.

    Science.gov (United States)

    Karak, Supravat; Liu, Feng; Russell, Thomas P; Duzhko, Volodimyr V

    2014-12-10

    Operation of organic electronic and optoelectronic devices relies on charge transport properties of active layer materials. The magnitude of charge carrier mobility, a key efficiency metrics of charge transport properties, is determined by the chemical structure of molecular units and their crystallographic packing motifs, as well as strongly depends on the film fabrication approaches that produce films with different degrees of anisotropy and structural order. Probed by the time-of-flight and grazing incidence X-ray diffraction techniques, bulk charge carrier transport, molecular packing, and film morphology in different structural phases of push-pull type organic semiconductor, 7,7'-(4,4-bis(2-ethylhexyl)-4H-silolo[3,2-b:4,5-b']dithiophene-2,6-diyl)bis(6-fluoro-4-(5'-hexyl-[2,2'-bithiophen]-5yl)benzo[c][1,2,5] thiadiazole), one of the most efficient small-molecule photovoltaic materials to-date, are described herein. In the isotropic phase, the material is ambipolar with high mobilities for a fluid state. The electron and hole mobilities at the phase onset at 210.78 °C are 1.0 × 10(-3) cm(2)/(V s) and 6.5 × 10(-4) cm(2)/(V s), respectively. Analysis of the temperature and electric field dependences of the mobilities in the framework of Gaussian disorder formalism suggests larger energetic and positional disorder for electron transport sites. Below 210 °C, crystallization into a polycrystalline film with a triclinic unit cell symmetry and high degree of anisotropy leads to a 10-fold increase of hole mobility. The mobility is limited by the charge transfer along the direction of branched alkyl side chains. Below 90 °C, faster cooling rates produce even higher hole mobilities up to 2 × 10(-2) cm(2)/(V s) at 25 °C because of the more isotropic orientations of crystalline domains. These properties facilitate in understanding efficient material performance in photovoltaic devices and will guide further development of materials and devices.

  20. The Role of Shape on Electronic Structure and Charge Transport in Faceted PbSe Nanocrystals

    KAUST Repository

    Kaushik, Ananth P.

    2014-03-25

    We have determined the effect of shape on the charge transport characteristics of nanocrystals. Our study looked at the explicit determination of the electronic properties of faceted nanocrystals that essentially probe the limit of current computational reach, i.e., nanocrystals from 1.53 to 2.1 nm in diameter. These nanocrystals, which resemble PbSe systems, are either bare or covered in short ligands. They also differ in shape, octahedral vs cube-octahedral, and in superlattice symmetry (fcc vs bcc). We have provided insights on electron and hole coupling along different facets and overall charge mobility in bcc and fcc superlattices. We have determined that the relative areas of (100) to (111) facets, and facet atom types are important factors governing the optimization of charge transport. The calculated electronic density of states shows no role of -SCH3 - ligands on states near the band gap. Electron coupling between nanocrystals is significantly higher than that of hole coupling; thiol ligands lower the ratio between electron and hole couplings. Stronger coupling exists between smaller nanocrystals. © 2014 American Chemical Society.

  1. Charge transport properties of metal/metal-phthalocyanine/n-Si structures

    Energy Technology Data Exchange (ETDEWEB)

    Hussain, Afzal

    2010-12-16

    In present work the charge transport properties of metal/metal-phthalocyanine/n-Si structures with low (N{sub D} = 4 x 10{sup 14} cm{sup -3}), medium (N{sub D}=1 x 10{sup 16} cm{sup -3}) and high (N{sub D}=2 x 10{sup 19} cm{sup -3}) doped n-Si as injecting electrode and the effect of air exposure of the vacuum evaporated metal-phthalocyanine film in these structures is investigated. The results obtained through temperature dependent electrical characterizations of the structures suggest that in terms of dominant conduction mechanism in the corresponding devices Schottky-type conduction mechanism dominates the charge transport in low-bias region of these devices up to 0.8 V, 0.302 V and 0.15 V in case of low, medium and high doped n-Silicon devices. For higher voltages, in each case of devices, the space-charge-limited conduction, controlled by exponential trap distribution, is found to dominate the charge transport properties of the devices. The interface density of states at the CuPc/n-Si interface of the devices are found to be lower in case of lower work function difference at the CuPc/n-Si interface of the devices. The results also suggest that the work function difference at the CuPc/n-Si interface of these devices causes charge transfer at the interface and these phenomena results in formation of interface dipole. The width of the Schottky depletion region at the CuPc/n-Si interface of these devices is found to be higher with higher work function difference at the interface. The investigation of charge transport properties of Al/ZnPc/medium n-Si and Au/ZnPc/ medium n-Si devices suggest that the Schottky depletion region formed at the ZnPc/n-Si interface of these devices determines the charge transport in the low-bias region of both the devices. Therefore, the Schottky-type (injection limited) and the space-charge-limited (bulk limited) conduction are observed in the low and the high bias regions of these devices, respectively. The determined width of the

  2. Mapping the Competition between Exciton Dissociation and Charge Transport in Organic Solar Cells.

    Science.gov (United States)

    Oh, Soong Ju; Kim, Jong Bok; Mativetsky, Jeffrey M; Loo, Yueh-Lin; Kagan, Cherie R

    2016-10-03

    The competition between exciton dissociation and charge transport in organic solar cells comprising poly(3-hexylthiophene) [P3HT] and phenyl-C61-butyric acid methyl ester [PCBM] is investigated by correlated scanning confocal photoluminescence and photocurrent microscopies. Contrary to the general expectation that higher photoluminescence quenching is indicative of higher photocurrent, microscale mapping of bulk-heterojunction solar-cell devices shows that photoluminescence quenching and photocurrent can be inversely proportional to one another. To understand this phenomenon, we construct a model system by selectively laminating a PCBM layer onto a P3HT film to form a PCBM/P3HT planar junction on half of the device and a P3HT single junction on the other half. Upon thermal annealing to allow for interdiffusion of PCBM into P3HT, an inverse relationship between photoluminescence quenching and photocurrent is observed at the boundary between the PCBM/P3HT junction and P3HT layer. Incorporation of PCBM in P3HT works to increase photoluminescence quenching, consistent with efficient charge separation, but conductive atomic force microscopy measurements reveal that PCBM acts to decrease P3HT hole mobility, limiting the efficiency of charge transport. This suggests that photoluminescence-quenching measurements should be used with caution in evaluating new organic materials for organic solar cells.

  3. Charge Carrier Transport Mechanism Based on Stable Low Voltage Organic Bistable Memory Device.

    Science.gov (United States)

    Ramana, V V; Moodley, M K; Kumar, A B V Kiran; Kannan, V

    2015-05-01

    A solution processed two terminal organic bistable memory device was fabricated utilizing films of polymethyl methacrylate PMMA/ZnO/PMMA on top of ITO coated glass. Electrical characterization of the device structure showed that the two terminal device exhibited favorable switching characteristics with an ON/OFF ratio greater than 1 x 10(4) when the voltage was swept between - 2 V and +3 V. The device maintained its state after removal of the bias voltage. The device did not show degradation after a 1-h retention test at 120 degrees C. The memory functionality was consistent even after fifty cycles of operation. The charge transport switching mechanism is discussed on the basis of carrier transport mechanism and our analysis of the data shows that the charge carrier trans- port mechanism of the device during the writing process can be explained by thermionic emission (TE) and space-charge-limited-current (SCLC) mechanism models while erasing process could be explained by the FN tunneling mechanism. This demonstration provides a class of memory devices with the potential for low-cost, low-power consumption applications, such as a digital memory cell.

  4. Space charge compensation on the low energy beam transport of Linac4

    CERN Document Server

    AUTHOR|(SzGeCERN)733270; Scrivens, Richard; Jesus Castillo, Santos

    Part of the upgrade program in the injector chains of the CERN accelerator complex is the replacement of the the proton accelerator Linac2 for the brand new Linac4 which will accelerate H$^-$ and its main goal is to increase the beam intensity in the next sections of the LHC accelerator chain. The Linac4 is now under commissioning and will use several ion sources to produce high intensity unbunched H$^-$ beams with different properties, and the low energy beam transport (LEBT) is the system in charge of match all these different beams to the Radio frequency quadrupole (RFQ). The space charge forces that spread the beam ions apart of each other and cause emittance growth limits the maximum intensity that can be transported in the LEBT, but the space charge of intense unbunched ion beams can be compensated by the generated ions by the impact ionization of the residual gas, which creates a source of secondary particles inside the beam pipe. For negative ion beams, the effect of the beam electric field is to ex...

  5. Electronic transport in single-helical protein molecules: Effects of multiple charge conduction pathways and helical symmetry

    Science.gov (United States)

    Kundu, Sourav; Karmakar, S. N.

    2016-07-01

    We propose a tight-binding model to investigate electronic transport properties of single helical protein molecules incorporating both the helical symmetry and the possibility of multiple charge transfer pathways. Our study reveals that due to existence of both the multiple charge transfer pathways and helical symmetry, the transport properties are quite rigid under influence of environmental fluctuations which indicates that these biomolecules can serve as better alternatives in nanoelectronic devices than its other biological counterparts e.g., single-stranded DNA.

  6. Electronic transport in single-helical protein molecules: Effects of multiple charge conduction pathways and helical symmetry

    Energy Technology Data Exchange (ETDEWEB)

    Kundu, Sourav, E-mail: sourav.kunduphy@gmail.com; Karmakar, S.N.

    2016-07-15

    We propose a tight-binding model to investigate electronic transport properties of single helical protein molecules incorporating both the helical symmetry and the possibility of multiple charge transfer pathways. Our study reveals that due to existence of both the multiple charge transfer pathways and helical symmetry, the transport properties are quite rigid under influence of environmental fluctuations which indicates that these biomolecules can serve as better alternatives in nanoelectronic devices than its other biological counterparts e.g., single-stranded DNA.

  7. Investigation of the dimensionality of charge transport in organic field effect transistors

    Science.gov (United States)

    Abdalla, Hassan; Fabiano, Simone; Kemerink, Martijn

    2017-02-01

    Ever since the first experimental investigations of organic field effect transistors (OFETs) the dimensionality of charge transport has alternately been described as two dimensional (2D) and three dimensional (3D). More recently, researchers have turned to an analytical analysis of the temperature-dependent transfer characteristics to classify the dimensionality as either 2D or 3D as well as to determine the disorder of the system, thereby greatly simplifying dimensionality investigations. We applied said analytical analysis to the experimental results of our OFETs comprising molecularly well-defined polymeric layers as the active material as well as to results obtained from kinetic Monte Carlo simulations and found that it was not able to correctly distinguish between 2D and 3D transports or give meaningful values for the disorder and should only be used for quasiquantitative and comparative analysis. We conclude to show that the dimensionality of charge transport in OFETs is a function of the interplay between transistor physics and morphology of the organic material.

  8. The Consequence of Donor-acceptor Miscibility on Charge Transport and Photovoltaic Device Performance

    Science.gov (United States)

    Vakhshouri, Kiarash; Kozub, Derek; Wang, Chenchen; Salleo, Alberto; Gomez, Enrique

    2013-03-01

    Recent energy-filtered transmission electron microscopy studies revealed that amorphous mixed phases are ubiquitous within mesostructured polythiophene/fullerene mixtures. The role of mixing within nanophases on charge transport of organic semiconductor mixtures, however, is not fully understood. Through the combination of Flory-Huggins theory and energy-filtered transmission electron microscopy, we have estimated the miscibility limit of polythiophene/fullerene blends. We have also demonstrated the interplay between miscibility and percolation to describe field-effect mobilities as a measure of the conductive pathways present in a model organic semiconductor mixture (amorphous polythiophene/fullerene blends). Our studies reveal that the miscibility of the components strongly affects electron transport within amorphous blends. Immiscibility promotes efficient electron transport by promoting percolating pathways within organic semiconductor mixtures. However, strongly immiscible systems would readily phase separate into large domains, preventing efficient charge separation in organic photovoltaics. Consequently, an optimum degree of miscibility between donor/acceptor mixtures exists for the application of such mixtures to organic solar cells.

  9. Charge transport in films of Geobacter sulfurreducens on graphite electrodes as a function of film thickness

    KAUST Repository

    Jana, Partha Sarathi

    2014-01-01

    Harnessing, and understanding the mechanisms of growth and activity of, biofilms of electroactive bacteria (EAB) on solid electrodes is of increasing interest, for application to microbial fuel and electrolysis cells. Microbial electrochemical cell technology can be used to generate electricity, or higher value chemicals, from organic waste. The capability of biofilms of electroactive bacteria to transfer electrons to solid anodes is a key feature of this emerging technology, yet the electron transfer mechanism is not fully characterized as yet. Acetate oxidation current generated from biofilms of an EAB, Geobacter sulfurreducens, on graphite electrodes as a function of time does not correlate with film thickness. Values of film thickness, and the number and local concentration of electrically connected redox sites within Geobacter sulfurreducens biofilms as well as a charge transport diffusion co-efficient for the biofilm can be estimated from non-turnover voltammetry. The thicker biofilms, of 50 ± 9 μm, display higher charge transport diffusion co-efficient than that in thinner films, as increased film porosity of these films improves ion transport, required to maintain electro-neutrality upon electrolysis. This journal is © the Partner Organisations 2014.

  10. Photoinduced charge transport over branched conjugation pathways: donor-acceptor substituted 1,1-diphenylethene and 2,3-diphenylbutadiene

    NARCIS (Netherlands)

    van Walree, C.A.; van der Wiel, B.C.; Williams, R.M.

    2013-01-01

    Photoinduced charge transport in 1,1-diphenylethene and 2,3-diphenylbutadiene functionalized with an electron donating dimethylamino group and an electron accepting cyano group is reported. UV-spectroscopy reveals that in these compounds, which incorporate a cross-conjugated spacer, a direct charge

  11. Design and application of carbon nanomaterials for photoactive and charge transport layers in organic solar cells

    Science.gov (United States)

    Jin, Sunghwan; Jun, Gwang Hoon; Jeon, Seokwoo; Hong, Soon Hyung

    2016-04-01

    Commercialization of organic solar cell (OSC) has faltered due to their low power conversion efficiency (PCE) compared to inorganic solar cell. Low electrical conductivity, low charge mobility, and short-range light absorption of most organic materials limit the PCE of OSCs. Carbon nanomaterials, especially carbon nanotubes (CNTs) and graphenes, are of great interest for use in OSC applications due to their high electrical conductivity, mobility, and unique optical properties for enhancing the performance of OSCs. In this review, recent progress toward the integration of carbon nanomaterials into OSCs is described. The role of carbon nanomaterials and strategies for their integration into various layers of OSCs, including the photoactive layer and charge transport layer, are discussed. Based on these, we also discuss the prospects of carbon nanomaterials for specific OSC layers to maximize the PCE.

  12. Intragrain charge transport in kesterite thin films—Limits arising from carrier localization

    Science.gov (United States)

    Hempel, Hannes; Redinger, Alex; Repins, Ingrid; Moisan, Camille; Larramona, Gerardo; Dennler, Gilles; Handwerg, Martin; Fischer, Saskia F.; Eichberger, Rainer; Unold, Thomas

    2016-11-01

    Intragrain charge carrier mobilities measured by time-resolved terahertz spectroscopy in state of the art Cu2ZnSn(S,Se)4 kesterite thin films are found to increase from 32 to 140 cm2 V-1 s-1 with increasing Se content. The mobilities are limited by carrier localization on the nanometer-scale, which takes place within the first 2 ps after carrier excitation. The localization strength obtained from the Drude-Smith model is found to be independent of the excited photocarrier density. This is in accordance with bandgap fluctuations as a cause of the localized transport. Charge carrier localization is a general issue in the probed kesterite thin films, which were deposited by coevaporation, colloidal inks, and sputtering followed by annealing with varying Se/S contents and yield 4.9%-10.0% efficiency in the completed device.

  13. Charge transport in molecular junctions: From tunneling to hopping with the probe technique

    CERN Document Server

    Kilgour, Michael

    2015-01-01

    We demonstrate that a simple phenomenological approach can be used to simulate electronic conduction in molecular wires under thermal effects induced by the surrounding environment. This "Landauer-B\\"uttiker's probe technique" can properly replicate different transport mechanisms: phase coherent nonresonant tunneling, ballistic behavior, and hopping conduction, to provide results consistent with experiments. Specifically, our simulations with the probe method recover the following central characteristics of charge transfer in molecular wires: (i) The electrical conductance of short wires falls off exponentially with molecular length, a manifestation of the tunneling (superexchange) mechanism. Hopping dynamics overtakes superexchange in long wires demonstrating an ohmic-like behavior. (ii) In off-resonance situations, weak dephasing effects facilitate charge transfer. Under large dephasing the electrical conductance is suppressed. (iii) At high enough temperatures, $k_BT/\\epsilon_B>1/25$, with $\\epsilon_B$ as ...

  14. Microscopic Charge Transport and Recombination Processes behind the Photoelectric Hysteresis in Perovskite Solar Cells.

    Science.gov (United States)

    Shi, Jiangjian; Zhang, Huiyin; Xu, Xin; Li, Dongmei; Luo, Yanhong; Meng, Qingbo

    2016-10-01

    The microscopic charge transport and recombination processes behind the widely concerned photoelectric hysteresis in the perovskite solar cell have been investigated with both in situ transient photovoltage/photocurrent measurements and the semiconductor device simulation. Time-dependent behaviors of intensity and direction of the photocurrent and photovoltage are observed under the steady-state bias voltages and open-circuit conditions. These charge processes reveal the electric properties of the cell, demonstrating evolutions of both strength and direction of the internal electric field during the hysteresis. Further calculation indicates that this behavior is mainly attributed to both the interfacial doping and defect effects induced by the ion accumulation, which may be the origins for the general hysteresis in this cell.

  15. Central charge from adiabatic transport of cusp singularities in the quantum Hall effect

    CERN Document Server

    Can, Tankut

    2016-01-01

    We study quantum Hall (QH) states on a punctured Riemann sphere. We compute the Berry curvature under adiabatic motion in the moduli space in the large N limit. The Berry curvature is shown to be finite in the large N limit and controlled by the conformal dimension of the cusp singularity, a local property of the mean density. Utilizing exact sum rules obtained from a Ward identity, we show that for the Laughlin wave function, the dimension of a cusp singularity is given by the central charge, a robust geometric response coefficient in the QHE. Thus, adiabatic transport of curvature singularities can be used to determine the central charge of QH states. We also consider the effects of threaded fluxes and spin-deformed wave functions. Finally, we give a closed expression for all moments of the mean density in the integer QH state on a punctured disk.

  16. Anomalous charge transport in RB12 (R = Ho, Er, Tm, Lu)

    Science.gov (United States)

    Sluchanko, N.; Bogomolov, L.; Glushkov, V.; Demishev, S.; Ignatov, M.; Khayrullin, Eu.; Samarin, N.; Sluchanko, D.; Levchenko, A.; Shitsevalova, N.; Flachbart, K.

    High precision measurements of Hall RH(T) and Seebeck S(T) coefficients have been carried out for the first time on single crystals of rare earth dodecaborides RB12 (R D Ho, Er, Tm, Lu) at temperatures 1.8-300 K. Low temperature anomalies detected on the temperature dependencies of RH(T) and S(T) are associated with antiferromagnetic phase transitions in HoB12, ErB12 and TmB12 compounds. The observed discrepancy between the change of charge carriers' mobility and de-Gennes factor (g - 1)2 J(J + 1) (J - angular momentum of the 4f shell) in the set of HoB12-TmB12 allows us to conclude about the appreciable influence of spin fluctuations on the charge transport in these compounds with B12 atomic clusters.

  17. Charge distribution and transport properties in reduced ceria phases: A review

    Science.gov (United States)

    Shoko, E.; Smith, M. F.; McKenzie, Ross H.

    2011-12-01

    The question of the charge distribution in reduced ceria phases (CeO2-x) is important for understanding the microscopic physics of oxygen storage capacity, and the electronic and ionic conductivities in these materials. All these are key properties in the application of these materials in catalysis and electrochemical devices. Several approaches have been applied to study this problem, including ab initio methods. Recently [1], we applied the bond valence model (BVM) to discuss the charge distribution in several different crystallographic phases of reduced ceria. Here, we compare the BVM results to those from atomistic simulations to determine if there is consistency in the predictions of the two approaches. Our analysis shows that the two methods give a consistent picture of the charge distribution around oxygen vacancies in bulk reduced ceria phases. We then review the transport theory applicable to reduced ceria phases, providing useful relationships which enable comparison of experimental results obtained by different techniques. In particular, we compare transport parameters obtained from the observed optical absorption spectrum, α(ω), dc electrical conductivity with those predicted by small polaron theory and the Harrison method. The small polaron energy is comparable to that estimated from α(ω). However, we found a discrepancy between the value of the electron hopping matrix element, t, estimated from the Marcus-Hush formula and that obtained by the Harrison method. Part of this discrepancy could be attributed to the system lying in the crossover region between adiabatic and nonadiabatic whereas our calculations assumed the system to be nonadiabatic. Finally, by considering the relationship between the charge distribution and electronic conductivity, we suggest the possibility of low temperature metallic conductivity for intermediate phases, i.e., x˜0.3. This has not yet been experimentally observed.

  18. TTF/TCNQ-based thin films and microcrystals. Growth and charge transport phenomena

    Energy Technology Data Exchange (ETDEWEB)

    Solovyeva, Vita

    2011-05-26

    The thesis adresses several problems related to growth and charge transport phenomena in thin films of TTF-TCNQ and (BEDT-TTF)TCNQ. The following main new problems are addressed: - The influence of thin-film specific factors, such as the substrate material and growth-induced defects, on the Peierls transition temperature in TTF-TCNQ thin films was studied; - finite-size effects in TTF-TCNQ were investigated by considering transport properties in TTF-TCNQ microcrystals. The influence of the size of the crystal on the Peierls transition temperature was studied. In this context a new method of microcontact fabrication was employed to favor the measurements; - an analysis of radiation-induced defects in TTF-TCNQ thin films and microcrystals was performed. It was demonstrated than an electron beam can induce appreciable damage to the sample such that its electronic properties are strongly modified; - a bilayer growth method was established to fabricate (BEDT-TTF)TCNQ from the gas phase. This newly developed bilayer growth method was showed to be suitable for testing (BEDT-TTF)TCNQ charge-transfer phase formation; - the structure of the formed (BEDT-TTF)TCNQ charge-transfer compounds was analyzed by using a wide range of experimental techniques. An overview and the description of the basic physical principles underlying charge-transfer compounds is given in chapter 2. Experimental techniques used for the growth and characterization of thin films and microcrystals are presented in chapter 3. Chapter 4 gives an overview of the physical properties of the studied organic materials. Chapter 5 discussed the experimental study of TTF-TCNQ thin films. he Peierls transition in TTF-TCNQ is a consequence of the quasi-one-dimensional structure of the material and depends on different factors, studied in chapters 5 and 6. In contradistinction to TTF-TTCNQ, the (BEDT-TTF)TCNQ charge-transfer compound crystallizes in several different modifications with different physical properties

  19. Charge Transport and Dynamics in Confined Ammonium and Phosphonium-based Ionic Liquids

    Science.gov (United States)

    Harris, Matthew; Cosby, Tyler; Tsunashima, Katsuhiko; Sangoro, Joshua

    Charge transport and structural dynamics in a homologous series of ammonium and phosphonium ionic liquids confined in silica nanopores are investigated by broadband dielectric spectroscopy and Fourier transform infrared spectroscopy. The impact of the central atom of the cation on the physicochemical properties as well as the interplay between confinement effects and pore-wall interactions through silica surface silanization are investigated. The results are discussed within the framework of current understanding of confinement effects in ionic liquid systems, especially in comparison to imidazolium-based ionic liquids.

  20. Charge Transport and Dynamics in Confined Phosphonium-based Ionic Liquids

    Science.gov (United States)

    Cosby, Tyler; Tsunashima, Katsuhiko; Sangoro, Joshua

    Charge transport and structural dynamics in a homologous series of phosphonium-based ionic liquids confined in silica nanopores are investigated by broadband dielectric spectroscopy and Fourier transform infrared spectroscopy. The impact of alkyl chain length and hydrophobic aggregation on the physicochemical properties as well as the interplay between confinement effects and pore-wall interactions through silica surface silanization are investigated. The results are discussed within the framework of current understanding of confinement effects in ionic liquid systems, especially in comparison to imidazolium-based ionic liquids. NSF DMR Polymers Program.

  1. SWNT nano-engineered networks strongly increase charge transport in P3HT.

    Science.gov (United States)

    Boulanger, Nicolas; Yu, Junchun; Barbero, David R

    2014-10-21

    We demonstrate the formation of arrays of 3D nanosized networks of interconnected single-wall carbon nanotubes (SWNTs) with well defined dimensions in a poly-3-hexylthiophene (P3HT) thin film. These novel nanotube nano-networks produce efficient ohmic charge transport, even at very low nanotube loadings and low voltages. An increase in conductivity between one and two orders of magnitude is observed compared to a random network. The formation of these nano-engineered networks is compatible with large area imprinting and roll to roll processes, which makes it highly desirable for opto-electronic and energy conversion applications using carbon nanotubes.

  2. Ionic charge transport between blockages: Sodium cation conduction in freshly excised bulk brain tissue

    Energy Technology Data Exchange (ETDEWEB)

    Emin, David, E-mail: emin@unm.edu [Department of Physics and Astronomy, University of New Mexico, Albuquerque, NM 87131 (United States); Akhtari, Massoud [Semple Institutes for Neuroscience and Human Behavior, David Geffen School of Medicine, University of California at Los Angeles, Los Angeles, CA 90095 (United States); Ellingson, B. M. [Department of Radiology, David Geffen School of Medicine, University of California at Los Angeles, Los Angeles, CA 90095 (United States); Mathern, G. W. [Department of Neurosurgery, David Geffen School of Medicine, University of California at Los Angeles, Los Angeles, CA 90095 (United States)

    2015-08-15

    We analyze the transient-dc and frequency-dependent electrical conductivities between blocking electrodes. We extend this analysis to measurements of ions’ transport in freshly excised bulk samples of human brain tissue whose complex cellular structure produces blockages. The associated ionic charge-carrier density and diffusivity are consistent with local values for sodium cations determined non-invasively in brain tissue by MRI (NMR) and diffusion-MRI (spin-echo NMR). The characteristic separation between blockages, about 450 microns, is very much shorter than that found for sodium-doped gel proxies for brain tissue, >1 cm.

  3. Temperature and Magnetic Field Effects on the Transport Controlled Charge State of a Single Quantum Dot

    Directory of Open Access Journals (Sweden)

    Moskalenko ES

    2010-01-01

    Full Text Available Abstract Individual InAs/GaAs quantum dots are studied by micro-photoluminescence. By varying the strength of an applied external magnetic field and/or the temperature, it is demonstrated that the charge state of a single quantum dot can be tuned. This tuning effect is shown to be related to the in-plane electron and hole transport, prior to capture into the quantum dot, since the photo-excited carriers are primarily generated in the barrier.

  4. The effect of interfacial layers on charge transport in organic solar cell

    Energy Technology Data Exchange (ETDEWEB)

    Mbuyise, Xolani G.; Tonui, Patrick; Mola, Genene Tessema, E-mail: mola@ukzn.ac.za

    2016-09-01

    The effect of interfacial buffer layers in organic photovoltaic cell (OPV) whose active layer is composed of poly(3 hexylthiophene) (P3HT) and [6,6]-phenyl-C61-butyric acid methyl ester (PCBM) blend was studied. The electrical properties of OPV devices produced with and without interfacial layers are compared and discussed in terms of measured parameters of the cells. The charge transport properties showed significant difference on the mobility and activation factor between the two types of device structures. The life time measurements in the unprotected conditions are also presented and discussed.

  5. Simulation Studies of Charge Transport on Resistive Structures in Gaseous Ionization Detectors

    CERN Document Server

    Budanur, Nazmi Burak

    2012-01-01

    We developed a tool for the simulation of charge transport on a conducting plate of finite dimensions. This tool is named Chani. Main motivation of developing Chani was to provide a tool for the optimization of the dimensions and resistivity of the anode electrodes in spark-protected Micropattern Gaseous Detectors (MPGD). In this thesis, we start with the general description of the LHC and the ATLAS Experiment. Then, we review the gaseous ionization detector technologies and in particular, the micromegas technology. We then present the working principles of Chani along with the example calculations. These examples include comparisons with the analytically solvable problems which shows that the simulation results are reasonable.

  6. A Boltzmann-weighted hopping model of charge transport in organic semicrystalline films

    KAUST Repository

    Kwiatkowski, Joe J.

    2011-01-01

    We present a model of charge transport in polycrystalline electronic films, which considers details of the microscopic scale while simultaneously allowing realistically sized films to be simulated. We discuss the approximations and assumptions made by the model, and rationalize its application to thin films of directionally crystallized poly(3-hexylthiophene). In conjunction with experimental data, we use the model to characterize the effects of defects in these films. Our findings support the hypothesis that it is the directional crystallization of these films, rather than their defects, which causes anisotropic mobilities. © 2011 American Institute of Physics.

  7. Charging dynamics of a polymer due to electron irradiation: A simultaneous scattering-transport model and preliminary results

    Institute of Scientific and Technical Information of China (English)

    Cao Meng; Wang Fang; Liu Jing; Zhang Hai-Bo

    2012-01-01

    We present a novel numerical model and simulate preliminarily the charging process of a polymer subjected to electron irradiation of several 10 keV.The model includes the simultaneous processes of electron scattering and ambipolar transport and the influence of a self-consistent electric field on the scattering distribution of electrons.The dynamic spatial distribution of charges is obtained and validated by existing experimental data.Our simulations show that excess negative charges are concentrated near the edge of the electron range.However,the formed region of high charge density may extend to the surface and bottom of a kapton sample,due to the effects of the electric field on electron scattering and charge transport,respectively.Charge trapping is then demonstrated to significantly influence the charge motion.The charge distribution can be extended to the bottom as the trap density decreases.Charge accumulation is therefore balanced by the appearance and increase of leakage current.Accordingly,our model and numerical simulation provide a comprehensive insight into the charging dynamics of a polymer irradiated by electrons in the complex space environment.

  8. A renormalization approach to describe charge transport in quasiperiodic dangling backbone ladder (DBL)-DNA molecules

    Energy Technology Data Exchange (ETDEWEB)

    Sarmento, R.G. [Departamento de Fisica, Universidade Federal do Rio Grande do Norte, 59072-970 Natal, RN (Brazil); Fulco, U.L. [Departamento de Biofisica e Farmacologia, Universidade Federal do Rio Grande do Norte, 59072-970 Natal, RN (Brazil); Albuquerque, E.L., E-mail: eudenilson@gmail.com [Departamento de Biofisica e Farmacologia, Universidade Federal do Rio Grande do Norte, 59072-970 Natal, RN (Brazil); Caetano, E.W.S. [Instituto Federal de Educacao, Ciencia e Tecnologia do Ceara, 60040-531 Fortaleza, CE (Brazil); Freire, V.N. [Departamento de Fisica, Universidade Federal do Ceara, 60455-760 Fortaleza, CE (Brazil)

    2011-10-31

    Highlights: → One-step renormalization approach to describe the DBL-DNA molecule. → Electronic tight-binding Hamiltonian model. → A quasiperiodic sequence to mimic the DNA nucleotides arrangement. → Electronic transmission spectra. → I-V characteristics. -- Abstract: We study the charge transport properties of a dangling backbone ladder (DBL)-DNA molecule focusing on a quasiperiodic arrangement of its constituent nucleotides forming a Rudin-Shapiro (RS) and Fibonacci (FB) Poly (CG) sequences, as well as a natural DNA sequence (Ch22) for the sake of comparison. Making use of a one-step renormalization process, the DBL-DNA molecule is modeled in terms of a one-dimensional tight-binding Hamiltonian to investigate its transmissivity and current-voltage (I-V) profiles. Beyond the semiconductor I-V characteristics, a striking similarity between the electronic transport properties of the RS quasiperiodic structure and the natural DNA sequence was found.

  9. Charge sensing and spin-related transport property of p-channel silicon quantum dots

    Science.gov (United States)

    Yamaoka, Yu; Iwasaki, Kazuma; Oda, Shunri; Kodera, Tetsuo

    2017-04-01

    We demonstrate the detection of single hole tunneling through physically defined silicon quantum dots (QDs) by charge sensing. We estimate capacitive couplings between the QDs and tuning gates by simulation based on the Monte Carlo method. In addition, an investigation of spin-related transport is presented. Pauli spin blockade is observed in double QDs, where hole transport is blocked by forbidden transitions between triplet and singlet states. The magnetic field dependence of the leakage current in Pauli spin blockade shows a dip characteristic at zero field, which is explained by spin relaxation due to spin–orbit coupling with phonons. We extract the dip width B C ∼ 65 mT and a spin relaxation rate Γrel ∼ 55 MHz. The small dip width and high spin relaxation rate reflect a strong spin–orbit coupling.

  10. A renormalization approach to describe charge transport in quasiperiodic dangling backbone ladder (DBL)-DNA molecules

    Science.gov (United States)

    Sarmento, R. G.; Fulco, U. L.; Albuquerque, E. L.; Caetano, E. W. S.; Freire, V. N.

    2011-10-01

    We study the charge transport properties of a dangling backbone ladder (DBL)-DNA molecule focusing on a quasiperiodic arrangement of its constituent nucleotides forming a Rudin-Shapiro (RS) and Fibonacci (FB) Poly (CG) sequences, as well as a natural DNA sequence (Ch22) for the sake of comparison. Making use of a one-step renormalization process, the DBL-DNA molecule is modeled in terms of a one-dimensional tight-binding Hamiltonian to investigate its transmissivity and current-voltage (I-V) profiles. Beyond the semiconductor I-V characteristics, a striking similarity between the electronic transport properties of the RS quasiperiodic structure and the natural DNA sequence was found.

  11. Mass and charge transport in micro and nano-fluidic channels

    CERN Document Server

    Mortensen, N A; Okkels, F; Bruus, H

    2006-01-01

    We consider laminar flow of incompressible electrolytes in long, straight channels driven by pressure and electro-osmosis. We use a Hilbert space eigenfunction expansion to address the general problem of an arbitrary cross section and obtain general results in linear-response theory for the mass and charge transport coefficients which satisfy Onsager relations. In the limit of non-overlapping Debye layers the transport coefficients are simply expressed in terms of parameters of the electrolyte as well as the hydraulic radius R=2A/P with A and P being the cross-sectional area and perimeter, respectively. In articular, we consider the limits of thin non-overlapping as well as strongly overlapping Debye layers, respectively, and calculate the corrections to the hydraulic resistance due to electro-hydrodynamic interactions.

  12. Spin Selective Charge Transport through Cysteine Capped CdSe Quantum Dots.

    Science.gov (United States)

    Bloom, Brian P; Kiran, Vankayala; Varade, Vaibhav; Naaman, Ron; Waldeck, David H

    2016-07-13

    This work demonstrates that chiral imprinted CdSe quantum dots (QDs) can act as spin selective filters for charge transport. The spin filtering properties of chiral nanoparticles were investigated by magnetic conductive-probe atomic force microscopy (mCP-AFM) measurements and magnetoresistance measurements. The mCP-AFM measurements show that the chirality of the quantum dots and the magnetic orientation of the tip affect the current-voltage curves. Similarly, magnetoresistance measurements demonstrate that the electrical transport through films of chiral quantum dots correlates with the chiroptical properties of the QD. The spin filtering properties of chiral quantum dots may prove useful in future applications, for example, photovoltaics, spintronics, and other spin-driven devices.

  13. Diffusion, Coulombic interactions and multicomponent ionic transport of charged species in saturated porous media

    DEFF Research Database (Denmark)

    Rolle, Massimo; Muniruzzaman, Muhammad

    Diffusion and compound-specific mixing significantly affect conservative and reactive transport in groundwater at different scales, not only under diffusion-dominated regimes but also under advection-dominated flow through conditions [1]. When dissolved species are charged, besides the magnitude...... of their aqueous diffusion coefficients also the electrostatic interactions significantly affect solute displacement. We investigated electrostatic interactions between ionic species under flow-through conditions resulting in multicomponent ionic dispersion: the dispersive fluxes of the different ions in the pore...... water are cross-coupled due to the effects of Coulombic interactions. Such effects are illustrated in flow-through experiments in saturated porous media. Simple strong electrolytes (i.e., salts and strong acid solutions) were selected as tracers and their transport was studied under different advection...

  14. Verification of the dispersive charge transport in a hydrazone:polycarbonate molecularly doped polymer.

    Science.gov (United States)

    Tyutnev, Andrey P; Saenko, Vladimir S; Pozhidaev, Evgenii D; Kolesnikov, Vladislav A

    2009-03-18

    We report results of specially planned experiments intended to verify the dispersive character of the charge carrier transport in polycarbonate molecularly doped with hydrazone at 30 wt% loading, using for this purpose samples specifically featuring a well-defined plateau on a linear-linear plot. For this purpose we propose a new variant of the time-of-flight technique which allows easy changing of the generation zone width from about 0.5 µm (surface excitation) through intermediate values to full sample thickness (bulk excitation). To achieve this, we use electron pulses of 3-50 keV energy rather than traditional light pulses provided by lasers. Experimental results corroborated by numerical calculations uniquely prove that carrier transport in this molecularly doped polymer is dispersive, with the dispersion parameter equal to 0.75. Nevertheless, the mobility field dependence follows the famous Poole-Frenkel law.

  15. First-principles Study on the Charge Transport Mechanism of Lithium Sulfide (Li2 S) in Lithium-Sulfur Batteries.

    Science.gov (United States)

    Kim, B S Do-Hoon; Lee, M S Byungju; Park, Kyu-Young; Kang, Kisuk

    2016-04-20

    The lithium-sulfur chemistry is regarded as a promising candidate for next-generation battery systems because of its high specific energy (1675 mA h g(-1) ). Although issues such as low cycle stability and power capability of the system remain to be addressed, extensive research has been performed experimentally to resolve these problems. Attaining a fundamental understanding of the reaction mechanism and its reaction product would further spur the development of lithium-sulfur batteries. Here, we investigated the charge transport mechanism of lithium sulfide (Li2 S), a discharge product of conventional lithium-sulfur batteries using first-principles calculations. Our calculations indicate that the major charge transport is governed by the lithium-ion vacancies among various possible charge carriers. Furthermore, the large bandgap and low concentration of electron polarons indicate that the electronic conduction negligibly contributes to the charge transport mechanism in Li2 S.

  16. Coherent Charge Transport in Ballistic InSb Nanowire Josephson Junctions

    Science.gov (United States)

    Li, S.; Kang, N.; Fan, D. X.; Wang, L. B.; Huang, Y. Q.; Caroff, P.; Xu, H. Q.

    2016-04-01

    Hybrid InSb nanowire-superconductor devices are promising for investigating Majorana modes and topological quantum computation in solid-state devices. An experimental realisation of ballistic, phase-coherent superconductor-nanowire hybrid devices is a necessary step towards engineering topological superconducting electronics. Here, we report on a low-temperature transport study of Josephson junction devices fabricated from InSb nanowires grown by molecular-beam epitaxy and provide a clear evidence for phase-coherent, ballistic charge transport through the nanowires in the junctions. We demonstrate that our devices show gate-tunable proximity-induced supercurrent and clear signatures of multiple Andreev reflections in the differential conductance, indicating phase-coherent transport within the junctions. We also observe periodic modulations of the critical current that can be associated with the Fabry-Pérot interference in the nanowires in the ballistic transport regime. Our work shows that the InSb nanowires grown by molecular-beam epitaxy are of excellent material quality and hybrid superconducting devices made from these nanowires are highly desirable for investigation of the novel physics in topological states of matter and for applications in topological quantum electronics.

  17. Charge transport properties of bulk Ta3N5 from first principles

    Science.gov (United States)

    Morbec, Juliana M.; Galli, Giulia

    2016-01-01

    Tantalum nitride is considered a promising material for photoelectrochemical water splitting, however, its charge transport properties remain poorly understood. We investigated polaronic and band transport in Ta3N5 using first-principles calculations. We first studied the formation of small polarons using density-functional theory (DFT) including DFT +U and hybrid functionals. We found that electron small polarons may occur but hole polarons are not energetically favorable. The estimated polaronic mobility for electrons is at least three orders of magnitude smaller than that measured in Ta3N5 films, suggesting that the main transport mechanism for both electrons and holes is bandlike. Since band transport is strongly affected by the carrier effective masses, and Ta3N5 is known to have large electron and hole effective masses, we also investigated whether substitutional impurities or strain may help lower the effective masses. We found a significant reduction in both electron and hole effective masses (up to 17% for electrons and 39% for holes) under applied strain, which may lead to a substantial improvement (up to 30% for electrons and 15% for holes) in the carrier mobilities.

  18. Solute Transport of Negatively Charged Contrast Agents Across Articular Surface of Injured Cartilage.

    Science.gov (United States)

    Kokkonen, H T; Chin, H C; Töyräs, J; Jurvelin, J S; Quinn, T M

    2017-04-01

    Solute transport through the extracellular matrix (ECM) is crucial to chondrocyte metabolism. Cartilage injury affects solute transport in cartilage due to alterations in ECM structure and solute-matrix interactions. Therefore, cartilage injury may be detected by using contrast agent-based clinical imaging. In the present study, effects of mechanical injury on transport of negatively charged contrast agents in cartilage were characterized. Using cartilage plugs injured by mechanical compression protocol, effective partition coefficients and diffusion fluxes of iodine- and gadolinium-based contrast agents were measured using high resolution microCT imaging. For all contrast agents studied, effective diffusion fluxes increased significantly, particularly at early times during the diffusion process (38 and 33% increase after 4 min, P integrity in cartilage superficial zone. This study suggests that alterations in contrast agent diffusion flux, a non-equilibrium transport parameter, provides a more sensitive indicator for assessment of cartilage matrix integrity than partition coefficient and the equilibrium distribution of solute. These findings may help in developing clinical methods of contrast agent-based imaging to detect cartilage injury.

  19. Heterojunction PbS Nanocrystal Solar Cells with Oxide Charge-Transport Layers

    KAUST Repository

    Hyun, Byung-Ryool

    2013-12-23

    Oxides are commonly employed as electron-transport layers in optoelectronic devices based on semiconductor nanocrystals, but are relatively rare as hole-transport layers. We report studies of NiO hole-transport layers in PbS nanocrystal photovoltaic structures. Transient fluorescence experiments are used to verify the relevant energy levels for hole transfer. On the basis of these results, planar heterojunction devices with ZnO as the photoanode and NiO as the photocathode were fabricated and characterized. Solution-processed devices were used to systematically study the dependence on nanocrystal size and achieve conversion efficiency as high as 2.5%. Optical modeling indicates that optimum performance should be obtained with thinner oxide layers than can be produced reliably by solution casting. Roomerature sputtering allows deposition of oxide layers as thin as 10 nm, which enables optimization of device performance with respect to the thickness of the charge-transport layers. The best devices achieve an open-circuit voltage of 0.72 V and efficiency of 5.3% while eliminating most organic material from the structure and being compatible with tandem structures. © 2013 American Chemical Society.

  20. Theoretical study on the charge transport properties of triphenylene discogens with a phenylpropionyloxy or 3-phenylpropenoyloxy side chain

    Institute of Scientific and Technical Information of China (English)

    2009-01-01

    Charge transport is one of the most important properties in organic materials.Charge transport properties of triphenylene discogens with a phenylpropionyloxy or 3-phenylpropenoyloxy side chain have been investigated computationally on the basis of semi-classical Marcus theory.The results show that three triphenylene derivatives have high charge mobility.Title compounds have much better electronic mobility than the triphenylene.The triphenylenes containing 3-phenylpropenoyloxy have better hole mobility,but smaller electronic mobility than the triphenylenes with phenylpropionyloxy.For the triphenylene discogens with a phenylpropionyloxy,the longer the alkloxy chains,the better the positive charge transfer rate,but the smaller the negative charge transfer rate.

  1. Charge Transport in Two-Photon Semiconducting Structures for Solar Fuels.

    Science.gov (United States)

    Liu, Guohua; Du, Kang; Haussener, Sophia; Wang, Kaiying

    2016-10-20

    Semiconducting heterostructures are emerging as promising light absorbers and offer effective electron-hole separation to drive solar chemistry. This technology relies on semiconductor composites or photoelectrodes that work in the presence of a redox mediator and that create cascade junctions to promote surface catalytic reactions. Rational tuning of their structures and compositions is crucial to fully exploit their functionality. In this review, we describe the possibilities of applying the two-photon concept to the field of solar fuels. A wide range of strategies including the indirect combination of two semiconductors by a redox couple, direct coupling of two semiconductors, multicomponent structures with a conductive mediator, related photoelectrodes, as well as two-photon cells are discussed for light energy harvesting and charge transport. Examples of charge extraction models from the literature are summarized to understand the mechanism of interfacial carrier dynamics and to rationalize experimental observations. We focus on a working principle of the constituent components and linking the photosynthetic activity with the proposed models. This work gives a new perspective on artificial photosynthesis by taking simultaneous advantages of photon absorption and charge transfer, outlining an encouraging roadmap towards solar fuels.

  2. Effect of hydrogen on dynamic charge transport in amorphous oxide thin film transistors

    Science.gov (United States)

    Kim, Taeho; Nam, Yunyong; Hur, Ji-Hyun; Park, Sang-Hee Ko; Jeon, Sanghun

    2016-08-01

    Hydrogen in zinc oxide based semiconductors functions as a donor or a defect de-activator depending on its concentration, greatly affecting the device characteristics of oxide thin-film transistors (TFTs). Thus, controlling the hydrogen concentration in oxide semiconductors is very important for achieving high mobility and minimizing device instability. In this study, we investigated the charge transport dynamics of the amorphous semiconductor InGaZnO at various hydrogen concentrations as a function of the deposition temperature of the gate insulator. To examine the nature of dynamic charge trapping, we employed short-pulse current-voltage and transient current-time measurements. Among various examined oxide devices, that with a high hydrogen concentration exhibits the best performance characteristics, such as high saturation mobility (10.9 cm2 v-1 s-1), low subthreshold slope (0.12 V/dec), and negligible hysteresis, which stem from low defect densities and negligible transient charge trapping. Our finding indicates that hydrogen atoms effectively passivate the defects in subgap states of the bulk semiconductor, minimizing the mobility degradation and threshold voltage instability. This study indicates that hydrogen plays a useful role in TFTs by improving the device performance and stability.

  3. A Generalized Boltzmann Fokker-Planck Method for Coupled Charged Particle Transport

    Energy Technology Data Exchange (ETDEWEB)

    Prinja, Anil K

    2012-01-09

    The goal of this project was to develop and investigate the performance of reduced-physics formulations of high energy charged particle (electrons, protons and heavier ions) transport that are computationally more efficient than not only analog Monte Carlo methods but also the established condensed history Monte Carlo technique. Charged particles interact with matter by Coulomb collisions with target nuclei and electrons, by bremsstrahlung radiation loss and by nuclear reactions such as spallation and fission. Of these, inelastic electronic collisions and elastic nuclear collisions are the dominant cause of energy-loss straggling and angular deflection or range straggling of a primary particle. These collisions are characterized by extremely short mean free paths (sub-microns) and highly peaked, near-singular differential cross sections about forward directions and zero energy loss, with the situation for protons and heavier ions more extreme than for electrons. For this reason, analog or truephysics single-event Monte Carlo simulation, while possible in principle, is computationally prohibitive for routine calculation of charged particle interaction phenomena.

  4. Simultaneous enhancements in photon absorption and charge transport of bismuth vanadate photoanodes for solar water splitting

    Science.gov (United States)

    Kim, Tae Woo; Ping, Yuan; Galli, Giulia A.; Choi, Kyoung-Shin

    2015-10-01

    n-Type bismuth vanadate has been identified as one of the most promising photoanodes for use in a water-splitting photoelectrochemical cell. The major limitation of BiVO4 is its relatively wide bandgap (~2.5 eV), which fundamentally limits its solar-to-hydrogen conversion efficiency. Here we show that annealing nanoporous bismuth vanadate electrodes at 350 °C under nitrogen flow can result in nitrogen doping and generation of oxygen vacancies. This gentle nitrogen treatment not only effectively reduces the bandgap by ~0.2 eV but also increases the majority carrier density and mobility, enhancing electron-hole separation. The effect of nitrogen incorporation and oxygen vacancies on the electronic band structure and charge transport of bismuth vanadate are systematically elucidated by ab initio calculations. Owing to simultaneous enhancements in photon absorption and charge transport, the applied bias photon-to-current efficiency of nitrogen-treated BiVO4 for solar water splitting exceeds 2%, a record for a single oxide photon absorber, to the best of our knowledge.

  5. Synchrotron study of charge transport in a CZT ring-drift detector

    Energy Technology Data Exchange (ETDEWEB)

    Hartog, Roland den, E-mail: r.h.den.hartog@sron.nl [High-Energy Astrophysics division of SRON, The Netherlands Institute of Space Research, Sorbonnelaan 2, 3584 CA, Utrecht (Netherlands); Owens, A., E-mail: aowens@rssd.esa.int [Science Projects Department of the European Space Agency, at ESTEC, P.O. Box 299, 2200 AG, Noordwijk (Netherlands); Kozorezov, A.G., E-mail: a.kozorezov@lancaster.ac.uk [Department of Physics of the University of Lancaster (United Kingdom); Wigmore, J.K. [Department of Physics of the University of Lancaster (United Kingdom); Gostilo, V., E-mail: office@bruker-baltic.lv [Bruker Baltic SAI, Ganibudambis 26, P.O. Box 33, Riga, LV-1005 (Latvia); Webb, M.A. [Hamburger Synchrotronstrahlungslabor HASYLAB at the Deutsches Elektronen-Synchrotron DESY, Notke-Strasse 85, D-22603, Hamburg (Germany)

    2011-08-21

    We report on experimental and theoretical results obtained with a CdZnTe (CZT) detector with a versatile read-out scheme: the ring detector. This detector has been tested extensively both in our laboratories and at the HASYLAB synchrotron facility and has demonstrated excellent energy resolution of up to 0.73%, over a wide dynamic range covering 6-662 keV. The key feature in this design is carefully managed charge transport, which eliminates the hole contribution, and optimizes the electron collection. We have developed a theoretical model of this detector, to enable the optimization of the read-out structure as a function of detector dimensions. A comparison between X-ray scans across the detector and model calculations shows that the model already captures all the major detector features, but still leaves a few challenging questions related to CZT surface conductivity. A defect in the detector, which breaks the expected cylindrical symmetry of the charge transport, is examined in detail by differential spectrometry, a powerful technique, which exploits differences in X-ray absorption between bulk and defect.

  6. Signatures of dynamics in charge transport through organic molecules; Dynamisches Verhalten beim Ladungstransport durch organische Molekuele

    Energy Technology Data Exchange (ETDEWEB)

    Secker, Daniel

    2008-06-03

    The aim of the thesis at hand was to investigate dynamical behaviour in charge transport through organic molecules experimentally with the help of the mechanically controlled break junction (MCBJ) technique. the thesis concentrates on the complex interaction between the molecular contact configuration and the electronic structure. it is shown that by variation of the electrode distance and so by a manipulation of the molecule and contact configuration the electronic structure as well as the coupling between the molecule and the electrodes is affected. The latter statement is an additional hint how closely I-V-characteristics depend on the molecular contact configuration. Depending on the applied voltage and so the electric field there are two different configurations preferred by the molecular contact. A potential barrier between these two states is the origin of the hysteresis. A central part of the thesis is dealing with measurements of the current noise. Finally it can be concluded that the detailed discussion reveals the strong effect of dynamical interactions between the atomic configuration of the molecular contact and the electronic structure on the charge transport in single molecule junctions. (orig.)

  7. Influence of Magnetic Field on Electric Charge Transport in Holomiun Thin Films at Low Temperatures

    Directory of Open Access Journals (Sweden)

    Jan Dudas

    2005-01-01

    Full Text Available Holmium thin films were prepared by evaporation in ultrahigh vacuum (UHV and high precision electrical resistance measurements were performed on them as well as on holomium bulk sample in the wide temperature range from 4,2 K up to the room temperature. Electric charge transport is profoundly influenced by the magnetic structure at low temperatures and a "knee-like" resistance anomaly was observed near the transportation from paramagnetic state to basal-plane spiral structure in bulk with the Neel temperature TN=128,9 K and below ~ 122 K in thin Ho films in a thickness range from 98 nm to 215 nm. Unexpected resistance minimum at ~ 9 K and a slope´s charge of the R vs. T curve near ~ 170 K was observed in 215 nm thin film. Application of magnetic field parallel to the substrate and thin film plane for temperatures below ~ 150 K caused the decrease of resistence value with increasing magnetic flux density. Increasing suppression of the TN value up to ~ 5 K with increasing flux density value up to 5 T was observed in Ho films. 

  8. Characterization of the charge transport and electrical properties in solution-processed semiconducting polymers

    Institute of Scientific and Technical Information of China (English)

    WANG LiGuo; ZHANG HuaiWu; TANG XiaoLi; LI YuanXun; ZHONG ZhiYong

    2012-01-01

    The conventional charge transport models based on density- and field-dependent mobility,only having a non-Arrhenius temperature dependence,cannot give good current-voltage characteristics of poly (2-methoxy-5-(2'-ethylhexyloxy)-p-phenylene vinylene) (MEH-PPV) hole-only devices.In this paper,we demonstrate that the current-voltage characteristics can give a good unified description of the temperature,carrier density and electric field dependence of mobility based on both the Arrhenius temperature dependence and the non-Arrhenius temperature dependence.Furthermore,we perform a systematic study of charge transport and electrical properties for MEH-PPV.It is shown that the boundary carrier density has an important effect on the current-voltage characteristics.Too large or too small values of boundary carder density will lead to incorrect current-voltage characteristics.The numerically calculated carrier density is a decreasing function of the distance to the interface,and the numerically calculated electric field is an increasing function of the distance.Both the maximum of carrier density and the minimum of electric field appear near the interface.

  9. Toward a predictive understanding of water and charge transport in proton exchange membranes.

    Science.gov (United States)

    Selvan, Myvizhi Esai; Calvo-Muñoz, Elisa; Keffer, David J

    2011-03-31

    An analytical model for water and charge transport in highly acidic and highly confined systems such as proton exchange membranes of fuel cells is developed and compared to available experimental data. The model is based on observations from both experiment and multiscale simulation. The model accounts for three factors in the system including acidity, confinement, and connectivity. This model has its basis in the molecular-level mechanisms of water transport but has been coarse-grained to the extent that it can be expressed in an analytical form. The model uses the concentration of H(3)O(+) ion to characterize acidity, interfacial surface area per water molecule to characterize confinement, and percolation theory to describe connectivity. Several important results are presented. First, an integrated multiscale simulation approach including both molecular dynamics simulation and confined random walk theory is capable of quantitatively reproducing experimentally measured self-diffusivities of water in the perfluorinated sulfonic acid proton exchange membrane material, Nafion. The simulations, across a range of hydration conditions from minimally hydrated to fully saturated, have an average error for the self-diffusivity of water of 16% relative to experiment. Second, accounting for three factors-acidity, confinement, and connectivity-is necessary and sufficient to understand the self-diffusivity of water in proton exchange membranes. Third, an analytical model based on percolation theory is capable of quantitatively reproducing experimentally measured self-diffusivities of both water and charge in Nafion across a full range of hydration.

  10. An Electronic Structure Approach to Charge Transfer and Transport in Molecular Building Blocks for Organic Optoelectronics

    Science.gov (United States)

    Hendrickson, Heidi Phillips

    A fundamental understanding of charge separation in organic materials is necessary for the rational design of optoelectronic devices suited for renewable energy applications and requires a combination of theoretical, computational, and experimental methods. Density functional theory (DFT) and time-dependent (TD)DFT are cost effective ab-initio approaches for calculating fundamental properties of large molecular systems, however conventional DFT methods have been known to fail in accurately characterizing frontier orbital gaps and charge transfer states in molecular systems. In this dissertation, these shortcomings are addressed by implementing an optimally-tuned range-separated hybrid (OT-RSH) functional approach within DFT and TDDFT. The first part of this thesis presents the way in which RSH-DFT addresses the shortcomings in conventional DFT. Environmentally-corrected RSH-DFT frontier orbital energies are shown to correspond to thin film measurements for a set of organic semiconducting molecules. Likewise, the improved RSH-TDDFT description of charge transfer excitations is benchmarked using a model ethene dimer and silsesquioxane molecules. In the second part of this thesis, RSH-DFT is applied to chromophore-functionalized silsesquioxanes, which are currently investigated as candidates for building blocks in optoelectronic applications. RSH-DFT provides insight into the nature of absorptive and emissive states in silsesquioxanes. While absorption primarily involves transitions localized on one chromophore, charge transfer between chromophores and between chromophore and silsesquioxane cage have been identified. The RSH-DFT approach, including a protocol accounting for complex environmental effects on charge transfer energies, was tested and validated against experimental measurements. The third part of this thesis addresses quantum transport through nano-scale junctions. The ability to quantify a molecular junction via spectroscopic methods is crucial to their

  11. Colloidal metal oxide nanocrystals as charge transporting layers for solution-processed light-emitting diodes and solar cells.

    Science.gov (United States)

    Liang, Xiaoyong; Bai, Sai; Wang, Xin; Dai, Xingliang; Gao, Feng; Sun, Baoquan; Ning, Zhijun; Ye, Zhizhen; Jin, Yizheng

    2017-02-28

    Colloidal metal oxide nanocrystals offer a unique combination of excellent low-temperature solution processability, rich and tuneable optoelectronic properties and intrinsic stability, which makes them an ideal class of materials as charge transporting layers in solution-processed light-emitting diodes and solar cells. Developing new material chemistry and custom-tailoring processing and properties of charge transporting layers based on oxide nanocrystals hold the key to boosting the efficiency and lifetime of all-solution-processed light-emitting diodes and solar cells, and thereby realizing an unprecedented generation of high-performance, low-cost, large-area and flexible optoelectronic devices. This review aims to bridge two research fields, chemistry of colloidal oxide nanocrystals and interfacial engineering of optoelectronic devices, focusing on the relationship between chemistry of colloidal oxide nanocrystals, processing and properties of charge transporting layers and device performance. Synthetic chemistry of colloidal oxide nanocrystals, ligand chemistry that may be applied to colloidal oxide nanocrystals and chemistry associated with post-deposition treatments are discussed to highlight the ability of optimizing processing and optoelectronic properties of charge transporting layers. Selected examples of solution-processed solar cells and light-emitting diodes with oxide-nanocrystal charge transporting layers are examined. The emphasis is placed on the correlation between the properties of oxide-nanocrystal charge transporting layers and device performance. Finally, three major challenges that need to be addressed in the future are outlined. We anticipate that this review will spur new material design and simulate new chemistry for colloidal oxide nanocrystals, leading to charge transporting layers and solution-processed optoelectronic devices beyond the state-of-the-art.

  12. Generation of discrete scattering cross sections and demonstration of Monte Carlo charged particle transport in the Milagro IMC code package

    Energy Technology Data Exchange (ETDEWEB)

    Walsh, J. A. [Department of Nuclear Science and Engineering, Massachusetts Institute of Technology, NW12-312 Albany, St. Cambridge, MA 02139 (United States); Palmer, T. S. [Department of Nuclear Engineering and Radiation Health Physics, Oregon State University, 116 Radiation Center, Corvallis, OR 97331 (United States); Urbatsch, T. J. [XTD-5: Air Force Systems, Los Alamos National Laboratory, Los Alamos, NM 87545 (United States)

    2013-07-01

    A new method for generating discrete scattering cross sections to be used in charged particle transport calculations is investigated. The method of data generation is presented and compared to current methods for obtaining discrete cross sections. The new, more generalized approach allows greater flexibility in choosing a cross section model from which to derive discrete values. Cross section data generated with the new method is verified through a comparison with discrete data obtained with an existing method. Additionally, a charged particle transport capability is demonstrated in the time-dependent Implicit Monte Carlo radiative transfer code package, Milagro. The implementation of this capability is verified using test problems with analytic solutions as well as a comparison of electron dose-depth profiles calculated with Milagro and an already-established electron transport code. An initial investigation of a preliminary integration of the discrete cross section generation method with the new charged particle transport capability in Milagro is also presented. (authors)

  13. Mechanism of Crystallization and Implications for Charge Transport in Poly(3-ethylhexylthiophene) Thin Films

    KAUST Repository

    Duong, Duc T.

    2014-04-09

    In this work, crystallization kinetics and aggregate growth of poly(3-ethylhexylthiophene) (P3EHT) thin films are studied as a function of film thickness. X-ray diffraction and optical absorption show that individual aggregates and crystallites grow anisotropically and mostly along only two packing directions: the alkyl stacking and the polymer chain backbone direction. Further, it is also determined that crystallization kinetics is limited by the reorganization of polymer chains and depends strongly on the film thickness and average molecular weight. Time-dependent, field-effect hole mobilities in thin films reveal a percolation threshold for both low and high molecular weight P3EHT. Structural analysis reveals that charge percolation requires bridged aggregates separated by a distance of ≈2-3 nm, which is on the order of the polymer persistence length. These results thus highlight the importance of tie molecules and inter-aggregate distance in supporting charge percolation in semiconducting polymer thin films. The study as a whole also demonstrates that P3EHT is an ideal model system for polythiophenes and should prove to be useful for future investigations into crystallization kinetics. Recrystallization kinetics and its relationship to charge transport in poly(3-ethylhexylthiophene) (P3EHT) thin films are investigated using a combination of grazing incidence X-ray diffraction, optical absorption, and field-effect transistor measurements. These results show that thin film crystallization kinetics is limited by polymer chain reorganization and that charge percolation depends strongly on the edge-to-edge distance between aggregates. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  14. Invariance of molecular charge transport upon changes of extended molecule size and several related issues

    Directory of Open Access Journals (Sweden)

    Ioan Bâldea

    2016-03-01

    Full Text Available As a sanity test for the theoretical method employed, studies on (steady-state charge transport through molecular devices usually confine themselves to check whether the method in question satisfies the charge conservation. Another important test of the theory’s correctness is to check that the computed current does not depend on the choice of the central region (also referred to as the “extended molecule”. This work addresses this issue and demonstrates that the relevant transport and transport-related properties are indeed invariant upon changing the size of the extended molecule, when the embedded molecule can be described within a general single-particle picture (namely, a second-quantized Hamiltonian bilinear in the creation and annihilation operators. It is also demonstrates that the invariance of nonequilibrium properties is exhibited by the exact results but not by those computed approximately within ubiquitous wide- and flat-band limits (WBL and FBL, respectively. To exemplify the limitations of the latter, the phenomenon of negative differential resistance (NDR is considered. It is shown that the exactly computed current may exhibit a substantial NDR, while the NDR effect is absent or drastically suppressed within the WBL and FBL approximations. The analysis done in conjunction with the WBLs and FBLs reveals why general studies on nonequilibrium properties require a more elaborate theoretical than studies on linear response properties (e.g., ohmic conductance and thermopower at zero temperature. Furthermore, examples are presented that demonstrate that treating parts of electrodes adjacent to the embedded molecule and the remaining semi-infinite electrodes at different levels of theory (which is exactly what most NEGF-DFT approaches do is a procedure that yields spurious structures in nonlinear ranges of current–voltage curves.

  15. Charge transport in amorphous and tetragonal semiconducting YBaCuO films

    Science.gov (United States)

    Çelik-Butler, Z.; Shan, P. C.; Butler, D. P.; Jahanzeb, A.; Travers, C. M.; Kula, W.; Sobolewski, R.

    1997-06-01

    We have explored the charge transport mechanisms in six different YBaCuO semiconducting thin films in the temperature range of 70 K to room temperature. Two of the samples were deposited on LaAlO 3 substrate and were tetragonal with the composition of YBa 2Cu 3O 6.5 and YBa 2Cu 3O 6.3. The other four were amorphous as-deposited on Si substrate with and without a MgO buffer layer, and on an oxidized Si substrate with and without a MgO buffer layer. All tested films exhibited semiconductor-type resistance vs. temperature characteristics with increasing resistance as the temperature was decreased. Around room temperature all six samples had thermally activated transport characteristics that was interpreted as activation of hole-like carriers from localized states around the Fermi level to extended states. As the temperature was decreased, two tetragonal samples went through a transition to a variable range hopping-like conduction. The amorphous ones remained within the thermally-activated transport regime in the temperature range of 253 K to 318 K, with EA ≈ 0.2 eV.

  16. Charge transport in CdTe solar cells revealed by conductive tomographic atomic force microscopy

    Science.gov (United States)

    Luria, Justin; Kutes, Yasemin; Moore, Andrew; Zhang, Lihua; Stach, Eric A.; Huey, Bryan D.

    2016-11-01

    The influence of microstructural defects on the device properties in CdTe remains largely unknown. This is partly because characterization techniques have been unable to image electrical pathways throughout three-dimensional grains and grain boundaries with nanoscale resolution. Here, we employ a conductive and tomographic variation of atomic force microscopy to study charge transport at the nanoscale in a functioning thin-film solar cell with 12.3% efficiency. Images of electric current collected through the device thickness reveal spatially dependent short-circuit and open-circuit performance, and confirm that grain boundaries are preferential pathways for electron transport. Results on samples with and without cadmium chloride treatment reveal little difference in grain structure at the microscale, with samples without treatment showing almost no photocurrent either at planar defects or at grain boundaries. Our results supports an energetically orthogonal transport system of grain boundaries and interconnected planar defects as contributing to optimal solar cell performance, contrary to the conventional wisdom of the deleterious role of planar defects on polycrystalline thin-film solar cells.

  17. Ion transport through a charged cylindrical membrane pore contacting stagnant diffusion layers

    Science.gov (United States)

    Andersen, Mathias B.; Biesheuvel, P. M.; Bazant, Martin Z.; Mani, Ali

    2012-11-01

    Fundamental understanding of the ion transport in membrane systems by diffusion, electromigration and advection is important in widespread processes such as de-ionization by reverse osmosis and electrodialysis and electro-osmotic micropumps. Here we revisit the classical analysis of a single cylindrical pore, see e.g. Gross and Osterle [J Chem Phys 49, 228 (1968)]. We extend the analysis by including the well-established concept of contacting stagnant diffusion layers on either side of the pore; thus, the pore is not in direct equilibrium with the reservoirs. Inside the pore the ions are assumed to be in quasi-equilibrium in the radial direction with the surface charge on the pore wall and we obtain a 1D model by area-averaging. We demonstrate that in some extreme limits this model reduces to simpler models studied in the literature; see e.g. Yaroshchuk [J Membrane Sci 396, 43 (2012)]. Using our model we present predictions of important transport effects such as variation of transport numbers inside the membrane, onset of limiting current, and transient dynamics described by the method of characteristics.

  18. 41 CFR 102-118.200 - Can a TSP demand advance payment for the transportation charges submitted on a bill of lading...

    Science.gov (United States)

    2010-07-01

    ... payment for the transportation charges submitted on a bill of lading (including GBL)? 102-118.200 Section... (gbl) Or Government Transportation Request (gtr) (until Form Retirement) § 102-118.200 Can a TSP demand advance payment for the transportation charges submitted on a bill of lading (including GBL)? No, a...

  19. Conductivity Contrast and Tunneling Charge Transport in the Vortexlike Ferroelectric Domain Patterns of Multiferroic Hexagonal YMnO3

    Science.gov (United States)

    Ruff, E.; Krohns, S.; Lilienblum, M.; Meier, D.; Fiebig, M.; Lunkenheimer, P.; Loidl, A.

    2017-01-01

    We deduce the intrinsic conductivity properties of the ferroelectric domain walls around the topologically protected domain vortex cores in multiferroic YMnO3 . This is achieved by performing a careful equivalent-circuit analysis of dielectric spectra measured in single-crystalline samples with different vortex densities. The conductivity contrast between the bulk domains and the less conducting domain boundaries is revealed to reach up to a factor of 500 at room temperature, depending on the sample preparation. Tunneling of localized defect charge carriers is the dominant charge-transport process in the domain walls that are depleted of mobile charge carriers. This work demonstrates that, via equivalent-circuit analysis, dielectric spectroscopy can provide valuable information on the intrinsic charge-transport properties of ferroelectric domain walls, which is of high relevance for the design of new domain-wall-based microelectronic devices.

  20. Molecular reorganization in organic field-effect transistors and its effect on two-dimensional charge transport pathways.

    Science.gov (United States)

    Liscio, Fabiola; Albonetti, Cristiano; Broch, Katharina; Shehu, Arian; Quiroga, Santiago David; Ferlauto, Laura; Frank, Christian; Kowarik, Stefan; Nervo, Roberto; Gerlach, Alexander; Milita, Silvia; Schreiber, Frank; Biscarini, Fabio

    2013-02-26

    Charge transport in organic thin film transistors takes place in the first few molecular layers in contact with the gate dielectric. Here we demonstrate that the charge transport pathways in these devices are extremely sensitive to the orientational defects of the first monolayers, which arise from specific growth conditions. Although these defects partially heal during the growth, they cause depletion of charge carriers in the first monolayer, and drive the current to flow in the monolayers above the first one. Moreover, the residual defects induce lower crystalline order and charge mobility. These results, which are not intuitively explained by electrostatics arguments, have been obtained by combining in situ real time structural and electrical characterization together with ex situ AFM measurements, on thin films of a relevant n-type organic semiconductor, N,N'-bis(n-octyl)-dicyanoperylene-3,4:9,10-bis dicarboximide grown by sublimation in a quasi-layer-by-layer mode at different substrate temperatures.

  1. Local charge transport properties of hydrazine reduced monolayer graphene oxide sheets prepared under pressure condition

    DEFF Research Database (Denmark)

    Ryuzaki, Sou; Meyer, Jakob Abild Stengaard; Petersen, Søren Vermehren

    2014-01-01

    Charge transport properties of chemically reduced graphene oxide (RGO) sheets prepared by treatment with hydrazine were examined using conductive atomic force microscopy. The current-voltage (I-V) characteristics of monolayer RGO sheets prepared under atmospheric pressure followed an exponentially...... increase due to 2D variable-range hopping conduction through small graphene domains in an RGO sheet containing defect regions of residual sp3carbon clusters bonded to oxygen groups, whereas RGO sheets prepared in a closed container under moderate pressure showed linear I-V characteristics...... with a conductivity of 267.2-537.5S/m. It was found that the chemical reduction under pressure results in larger graphene domains (sp2networks) in the RGO sheets when compared to that prepared under atmospheric pressure, indicating that the present reduction of GO sheets under the pressure is one of the effective...

  2. Unusual Charge Transport and Spin Response of Doped Bilayer Triangular Antiferromagnets

    Institute of Scientific and Technical Information of China (English)

    LIANG Ying; MA Tian-Xing; FENG Shi-Ping

    2003-01-01

    Within the t-J model, the charge transport and spin response of the doped bilayer triangular antiferromagnetare studied by considering the bilayer interaction. Although the bilayer interaction leads to the band splitting in theelectronic structure, the qualitative behaviors of the physical properties are the same as in the single layer case. Theconductivity spectrum shows the low-energy peak and unusual midinfrared band, the temperature-dependent resistivityis characterized by the nonlinearity metallic-like behavior in the higher temperature range and the deviation from themetallic-like behavior in the lower temperature range and the commensurate neutron scattering peak near the half-fillingis split into six incommensurate peaks in the underdoped regime, with the incommensurability increasing with the holeconcentration at lower dopings, and saturating at higher dopings.

  3. Charge Transport in Antiferromagnetic Insulating Phase of Two-Dimensional Organic Conductor λ-(BETS)2FeCl4

    Science.gov (United States)

    Sugiura, Shiori; Shimada, Kazuo; Tajima, Naoya; Nishio, Yutaka; Terashima, Taichi; Isono, Takayuki; Kobayashi, Akiko; Zhou, Biao; Kato, Reizo; Uji, Shinya

    2016-06-01

    Resistance and dielectric constants have been measured in the antiferromagnetic insulating phase of the quasi-two-dimensional organic conductor λ-(BETS)2FeCl4 to understand charge transport. Nonlinear current-voltage characteristics are observed at low temperatures, which are explained by a charge transport model based on the electric-field dependent Coulomb potential between the thermally excited electron and hole. A small dip in the magnetic field dependence of the resistance is found at 1.2 T, which is ascribed to a spin-flop transition. The large difference between the in-plane and out-of-plane dielectric constants shows the two-dimensionality of the Coulomb potential, which is consistent with the charge transport model. The angular dependence of the metal-insulator transition field is determined, which suggests that the Zeeman effect of the 3d spins of the Fe ions plays an essential role.

  4. Modulating the rate of charge transport in a metal-organic framework thin film using host:guest chemistry.

    Science.gov (United States)

    Hod, Idan; Farha, Omar K; Hupp, Joseph T

    2016-01-28

    Herein we demonstrate the use of host-guest chemistry to modulate rates of charge transport in metal-organic framework (MOF) films. The kinetics of site-to-site of charge hopping and, in turn, the overall redox conductivity, of a ferrocene-modified MOF can be altered by up to 30-fold by coupling electron exchange to the oxidation-state-dependent formation of inclusion complexes between cyclodextrin and channel-tethered metallocenes.

  5. Charge transport and optical properties of the complexes of indigo wrapped over carbon nanotubes.

    Science.gov (United States)

    Joshi, Ankita; Ramachandran, C N

    2016-05-18

    A new molecular system comprising the non-covalently functionalized complexes of single walled (6,6) carbon nanotubes (SWCNTs) of finite length with indigo is proposed based on the dispersion-corrected density functional theory calculations. In the complexes viz. the dyad and triad, indigo is wrapped over carbon nanotubes in the ratio of 1 : 1 and 2 : 1, respectively. A comprehensive study of stabilization energy, ionization energy, electron affinity, the energy gap between the highest occupied and lowest unoccupied molecular orbitals (ΔELUMO-HOMO), and absorption spectra unravels the structure-property relationship of the complexes. The energy gap of ∼1 eV between the HOMO and the LUMO of the complexes suggests that they can be semiconductive. The energy levels of the frontier molecular orbitals of indigo and CNT suggest the possibility of the photoinduced charge transfer between them. Using the charge hopping rate based on Marcus theory, a hole mobility as high as 8.77 cm(2) V(-1) s(-1) is obtained for the dyad. For both the dyad and triad, a higher value of hole mobility than electron mobility is observed, thereby suggesting them to be useful for p-type semiconductor devices. The time-dependent density functional theory (TD-DFT) calculations predict that the absorption of indigo-CNT complexes occurs in the visible and the near-infrared regions finding applications in organic light emitting diodes (OLEDs). Furthermore, the effects of the length and the capping of CNTs as well as the orientation of indigo over the CNTs on the charge transport properties are also discussed.

  6. Charge transport and rectification in molecular junctions formed with carbon-based electrodes.

    Science.gov (United States)

    Kim, Taekyeong; Liu, Zhen-Fei; Lee, Chulho; Neaton, Jeffrey B; Venkataraman, Latha

    2014-07-29

    Molecular junctions formed using the scanning-tunneling-microscope-based break-junction technique (STM-BJ) have provided unique insight into charge transport at the nanoscale. In most prior work, the same metal, typically Au, Pt, or Ag, is used for both tip and substrate. For such noble metal electrodes, the density of electronic states is approximately constant within a narrow energy window relevant to charge transport. Here, we form molecular junctions using the STM-BJ technique, with an Au metal tip and a microfabricated graphite substrate, and measure the conductance of a series of graphite/amine-terminated oligophenyl/Au molecular junctions. The remarkable mechanical strength of graphite and the single-crystal properties of our substrates allow measurements over few thousand junctions without any change in the surface properties. We show that conductance decays exponentially with molecular backbone length with a decay constant that is essentially the same as that for measurements with two Au electrodes. More importantly, despite the inherent symmetry of the oligophenylamines, we observe rectification in these junctions. State-of-art ab initio conductance calculations are in good agreement with experiment, and explain the rectification. We show that the highly energy-dependent graphite density of states contributes variations in transmission that, when coupled with an asymmetric voltage drop across the junction, leads to the observed rectification. Together, our measurements and calculations show how functionality may emerge from hybrid molecular-scale devices purposefully designed with different electrodes beyond the so-called "wide band limit," opening up the possibility of assembling molecular junctions with dissimilar electrodes using layered 2D materials.

  7. Device and morphological engineering of organic solar cells for enhanced charge transport and photovoltaic performance

    Science.gov (United States)

    Adhikari, Nirmal; Khatiwada, Devendra; Dubey, Ashish; Qiao, Qiquan

    2015-01-01

    Conjugated polymers are potential materials for photovoltaic applications due to their high absorption coefficient, mechanical flexibility, and solution-based processing for low-cost solar cells. A bulk heterojunction (BHJ) structure made of donor-acceptor composite can lead to high charge transfer and power conversion efficiency. Active layer morphology is a key factor for device performance. Film formation processes (e.g., spray-coating, spin-coating, and dip-coating), post-treatment (e.g., annealing and UV ozone treatment), and use of additives are typically used to engineer the morphology, which optimizes physical properties, such as molecular configuration, miscibility, lateral and vertical phase separation. We will review electronic donor-acceptor interactions in conjugated polymer composites, the effect of processing parameters and morphology on solar cell performance, and charge carrier transport in polymer solar cells. This review provides the basis for selection of different processing conditions for optimized nanomorphology of active layers and reduced bimolecular recombination to enhance open-circuit voltage, short-circuit current density, and fill factor of BHJ solar cells.

  8. Temperature-mediated polymorphism in molecular crystals: The impact on crystal packing and charge transport

    KAUST Repository

    Stevens, Loah A.

    2015-01-13

    We report a novel synthesis to ultra high purity 7,14-bis((trimethylsilyl)ethynyl)dibenzo[b,def]-chrysene (TMS-DBC) and the use of this material in the growth of single crystals by solution and vapor deposition techniques. We observe that the substrate temperature has a dramatic impact on the crystal growth, producing two distinct polymorphs of TMS-DBC; low temperature (LT) fine red needles and high temperature (HT) large yellow platelets. Single crystal X-ray crystallography confirms packing structures where the LT crystals form a 1D slipped-stack structure, while the HT crystals adopt a 2D brickwork motif. These polymorphs also represent a rare example where both are extremely stable and do not interconvert to the other crystal structure upon solvent or thermal annealing. Single crystal organic field-effect transistors of the LT and HT crystals show that the HT 2D brickwork motif produces hole mobilities as high as 2.1 cm2 V-1 s-1, while the mobility of the 1D structure is significantly lower, at 0.028 cm2 V-1 s-1. Electronic-structure calculations indicate that the superior charge transport in the brickwork polymorph in comparison to the slipped-stack polymorph is due to the presence of an increased dimensionality of the charge migration pathways.

  9. Optimization of thermoelectric performance in semiconducting polymers for understanding charge transport and flexible thermoelectric applications

    Science.gov (United States)

    Glaudell, Anne; Chabinyc, Michael

    2014-03-01

    Organic electronic materials have been widely considered for a variety of energy conversion applications, from photovoltaics to LEDs. Only very recently have organic materials been considered for thermoelectric applications - converting between temperature gradients and electrical potential. The intrinsic disorder in semiconducting polymers leads to an inherently low thermal conductivity, a key parameter in thermoelectric performance. The ability to solution deposit on flexible substrates opens up niche applications including personal cooling and conformal devices. Here work is presented on the electrical conductivity and thermopower of thin film semiconducting polymers, including P3HT and PBTTT-C14. Thermoelectric properties are explored over a wide range of conductivities, from nearly insulating to beyond 100 S/cm, enabled by employing different doping mechanisms, including molecular charge-transfer doping with F4TCNQ and vapor doping with a fluoroalkyl trichlorosilane (FTS). Temperature-dependent measurements suggest competing charge transport mechanisms, likely due to the mixed ordered/disordered character of these polymers. These results show promise for organic materials for thermoelectric applications, and recent results on thin film devices will also be presented.

  10. Polymer-Free Carbon Nanotube Thermoelectrics with Improved Charge Carrier Transport and Power Factor

    Energy Technology Data Exchange (ETDEWEB)

    Norton-Baker, Brenna; Ihly, Rachelle; Gould, Isaac E.; Avery, Azure D.; Owczarczyk, Zbyslaw R.; Ferguson, Andrew J.; Blackburn, Jeffrey L.

    2016-12-09

    Semiconducting single-walled carbon nanotubes (s-SWCNTs) have recently attracted attention for their promise as active components in a variety of optical and electronic applications, including thermoelectricity generation. Here we demonstrate that removing the wrapping polymer from the highly enriched s-SWCNT network leads to substantial improvements in charge carrier transport and thermoelectric power factor. These improvements arise primarily from an increase in charge carrier mobility within the s-SWCNT networks because of removal of the insulating polymer and control of the level of nanotube bundling in the network, which enables higher thin-film conductivity for a given carrier density. Ultimately, these studies demonstrate that highly enriched s-SWCNT thin films, in the complete absence of any accompanying semiconducting polymer, can attain thermoelectric power factors in the range of approximately 400 uW m-1K-2, which is on par with that of some of the best single-component organic thermoelectrics demonstrated to date.

  11. Mode-selective vibrational modulation of charge transport in organic electronic devices

    KAUST Repository

    Bakulin, Artem A.

    2015-08-06

    The soft character of organic materials leads to strong coupling between molecular, nuclear and electronic dynamics. This coupling opens the way to influence charge transport in organic electronic devices by exciting molecular vibrational motions. However, despite encouraging theoretical predictions, experimental realization of such approach has remained elusive. Here we demonstrate experimentally that photoconductivity in a model organic optoelectronic device can be modulated by the selective excitation of molecular vibrations. Using an ultrafast infrared laser source to create a coherent superposition of vibrational motions in a pentacene/C60 photoresistor, we observe that excitation of certain modes in the 1,500–1,700 cm−1 region leads to photocurrent enhancement. Excited vibrations affect predominantly trapped carriers. The effect depends on the nature of the vibration and its mode-specific character can be well described by the vibrational modulation of intermolecular electronic couplings. This presents a new tool for studying electron–phonon coupling and charge dynamics in (bio)molecular materials.

  12. Anomalous charge transport in RB{sub 12} (R=Ho,Er,Tm,Lu)

    Energy Technology Data Exchange (ETDEWEB)

    Sluchanko, N.; Bogomolov, L.; Glushkov, V.; Demishev, S.; Ignatov, M.; Khayrullin, Eu.; Samarin, N.; Sluchanko, D. [A. M. Prokhorov General Physics Institute of RAS, 38, Vavilov str., 119991 Moscow (Russian Federation); Levchenko, A.; Shitsevalova, N. [Institute for Problems of Materials Science of NAS, 3, Krzhizhanovsky str., 03680 Kiev (Ukraine); Flachbart, K. [Centre of Low Temperature Physics, IEP SAS and IPS FS UPJS, 04001 Kosice (Slovakia)

    2006-07-15

    High precision measurements of Hall R{sub H}(T) and Seebeck S(T) coefficients have been carried out for the first time on single crystals of rare earth dodecaborides RB{sub 12}(R=Ho,Er,Tm,Lu) at temperatures 1.8-300 K. Low temperature anomalies detected on the temperature dependencies of R{sub H}(T) and S(T) are associated with antiferromagnetic phase transitions in HoB{sub 12}, ErB{sub 12} and TmB{sub 12}compounds. The observed discrepancy between the change of charge carriers' mobility and de-Gennes factor (g-1){sup 2}J(J+1) (J-angular momentum of the 4f shell) in the set of HoB {sub 12}-TmB{sub 12} allows us to conclude about the appreciable influence of spin fluctuations on the charge transport in these compounds with B{sub 12} atomic clusters. (copyright 2006 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  13. Charge transport in vertically aligned, self-assembled peptide nanotube junctions

    Science.gov (United States)

    Mizrahi, Mordechay; Zakrassov, Alexander; Lerner-Yardeni, Jenny; Ashkenasy, Nurit

    2012-01-01

    The self-assembly propensity of peptides has been extensively utilized in recent years for the formation of supramolecular nanostructures. In particular, the self-assembly of peptides into fibrils and nanotubes makes them promising building blocks for electronic and electro-optic applications. However, the mechanisms of charge transfer in these wire-like structures, especially in ambient conditions, are not yet fully understood. We describe here a layer-by-layer deposition methodology of short self-assembled cyclic peptide nanotubes, which results in vertically oriented nanotubes on gold substrates. Using this novel deposition methodology, we have fabricated molecular junctions with a conductive atomic force microscopy tip as a second electrode. Studies of the junctions' current-voltage characteristics as a function of the nanotube length revealed an efficient charge transfer in these supramolecular structures, with a low current attenuation constant of 0.1 Å-1, which indicate that electron transfer is dominated by hopping. Moreover, the threshold voltage to field-emission dominated transport was found to increase with peptide length in a manner that depends on the nature of the contact with the electrodes. The flexibility in the design of the peptide monomers and the ability to control their sequential order over the nanotube by means of the layer-by-layer assembly process, which is demonstrated in this work, can be used to engineer the electronic properties of self-assembled peptide nanotubes toward device applications.

  14. Microscopic studies of the fate of charges in organic semiconductors: Scanning Kelvin probe measurements of charge trapping, transport, and electric fields in p- and n-type devices

    Science.gov (United States)

    Smieska, Louisa Marion

    Organic semiconductors could have wide-ranging applications in lightweight, efficient electronic circuits. However, several fundamental questions regarding organic electronic device behavior have not yet been fully addressed, including the nature of chemical charge traps, and robust models for injection and transport. Many studies focus on engineering devices through bulk transport measurements, but it is not always possible to infer the microscopic behavior leading to the observed measurements. In this thesis, we present scanning-probe microscope studies of organic semiconductor devices in an effort to connect local properties with local device behavior. First, we study the chemistry of charge trapping in pentacene transistors. Working devices are doped with known pentacene impurities and the extent of charge trap formation is mapped across the transistor channel. Trap-clearing spectroscopy is employed to measure an excitation of the pentacene charge trap species, enabling identification of the degradationrelated chemical trap in pentacene. Second, we examine transport and trapping in peryelene diimide (PDI) transistors. Local mobilities are extracted from surface potential profiles across a transistor channel, and charge injection kinetics are found to be highly sensitive to electrode cleanliness. Trap-clearing spectra generally resemble PDI absorption spectra, but one derivative yields evidence indicating variation in trap-clearing mechanisms for different surface chemistries. Trap formation rates are measured and found to be independent of surface chemistry, contradicting a proposed silanol trapping mechanism. Finally, we develop a variation of scanning Kelvin probe microscopy that enables measurement of electric fields through a position modulation. This method avoids taking a numeric derivative of potential, which can introduce high-frequency noise into the electric field signal. Preliminary data is presented, and the theoretical basis for electric field

  15. Conserved charged amino acid residues in the extracellular region of sodium/iodide symporter are critical for iodide transport activity

    Directory of Open Access Journals (Sweden)

    Liang Ji-An

    2010-11-01

    Full Text Available Abstract Background Sodium/iodide symporter (NIS mediates the active transport and accumulation of iodide from the blood into the thyroid gland. His-226 located in the extracellular region of NIS has been demonstrated to be critical for iodide transport in our previous study. The conserved charged amino acid residues in the extracellular region of NIS were therefore characterized in this study. Methods Fourteen charged residues (Arg-9, Glu-79, Arg-82, Lys-86, Asp-163, His-226, Arg-228, Asp-233, Asp-237, Arg-239, Arg-241, Asp-311, Asp-322, and Asp-331 were replaced by alanine. Iodide uptake abilities of mutants were evaluated by steady-state and kinetic analysis. The three-dimensional comparative protein structure of NIS was further modeled using sodium/glucose transporter as the reference protein. Results All the NIS mutants were expressed normally in the cells and targeted correctly to the plasma membrane. However, these mutants, except R9A, displayed severe defects on the iodide uptake. Further kinetic analysis revealed that mutations at conserved positively charged amino acid residues in the extracellular region of NIS led to decrease NIS-mediated iodide uptake activity by reducing the maximal rate of iodide transport, while mutations at conserved negatively charged residues led to decrease iodide transport by increasing dissociation between NIS mutants and iodide. Conclusions This is the first report characterizing thoroughly the functional significance of conserved charged amino acid residues in the extracellular region of NIS. Our data suggested that conserved charged amino acid residues, except Arg-9, in the extracellular region of NIS were critical for iodide transport.

  16. A new approach to calculate charge carrier transport mobility in organic molecular crystals from imaginary time path integral simulations.

    Science.gov (United States)

    Song, Linze; Shi, Qiang

    2015-05-07

    We present a new non-perturbative method to calculate the charge carrier mobility using the imaginary time path integral approach, which is based on the Kubo formula for the conductivity, and a saddle point approximation to perform the analytic continuation. The new method is first tested using a benchmark calculation from the numerical exact hierarchical equations of motion method. Imaginary time path integral Monte Carlo simulations are then performed to explore the temperature dependence of charge carrier delocalization and mobility in organic molecular crystals (OMCs) within the Holstein and Holstein-Peierls models. The effects of nonlocal electron-phonon interaction on mobility in different charge transport regimes are also investigated.

  17. Jahn-Teller assisted polaronic hole hopping as a charge transport mechanism in CuO nanograins

    Science.gov (United States)

    Younas, M.; Nadeem, M.; Idrees, M.; Akhtar, M. J.

    2012-04-01

    Impedance spectroscopy has been employed to investigate the dielectric and electric transport phenomena in sol-gel synthesized CuO nanograins. Semiconducting features of the grains and grain boundaries have been endorsed to the thermal activation of the localized charge carriers. On cooling below 303 K, a transition from Jahn-Teller polaron hopping mechanism to the Mott's variable range hopping mechanism has been observed owing to random potential fluctuations among localized sites. Activation energies for conduction and relaxation processes at grain boundaries provide strong signatures for the involvement of Jahn-Teller adiabatic small polarons as a charge transport mechanism in CuO nanograins.

  18. Charge transport in dye-sensibilized porous zinc oxide films; Ladungstransport in farbstoffsensibilisierten poroesen Zinkoxidfilmen

    Energy Technology Data Exchange (ETDEWEB)

    Reemts, J.

    2006-05-18

    During the last decades, zinc oxide has attracted a lot of attention as an important material in various electrical, chemical, and optical applications. In the present work results are discussed gained from investigations of highly porous electrochemically deposited zinc oxide, which is a promising electrode material both in the area of solar energy conversion and sensor technology. The films were prepared by adding detergents during the electrodeposition process. The detergents have a structure-directing influence during the film deposition and, therefore, on the morphology of the films. The obtained electrodes can easily be sensitized for light or different chemicals by a simple adsorption of different molecules. In the present work I discuss the fundamental charge transport properties of electrochemically deposited zinc oxide films. Temperature-dependent measurements of the current-voltage characteristics are carried out and the spectral response of the photoconductivity is investigated. In order to understand the charge transport properties of this highly porous material, it is necessary to get a deeper insight in the electrode morphology. Therefore, different optical and scanning probe microscopy methods are used to characterize the inner structure of the electrodes. The electrical conductivity of the zinc oxide films can be seen as a thermally activated process, which can be explained by electronic transitions from the valence band of the zinc oxide to two shallow impurity levels. The current-voltage characteristic unveils a nonlinear behavior which can be explained by a space-charge-limited current model with traps distributed in energy. Upon excitation with different wavelengths, the conductivity of the zinc oxide increases already under sub-band gap illumination due to widely distributed trap states within the band gap. The transients of the photoconductivity follow a stretched exponential law with time scales in the range of several hours, either if the

  19. Charge and heat transport in soft nanosystems in the presence of time-dependent perturbations

    Directory of Open Access Journals (Sweden)

    Alberto Nocera

    2016-03-01

    Full Text Available Background: Soft nanosystems are electronic nanodevices, such as suspended carbon nanotubes or molecular junctions, whose transport properties are modulated by soft internal degrees of freedom, for example slow vibrational modes. Effects of the electron–vibration coupling on the charge and heat transport of soft nanoscopic systems are theoretically investigated in the presence of time-dependent perturbations, such as a forcing antenna or pumping terms between the leads and the nanosystem. A well-established approach valid for non-equilibrium adiabatic regimes is generalized to the case where external time-dependent perturbations are present. Then, a number of relevant applications of the method are reviewed for systems composed by a quantum dot (or molecule described by a single electronic level coupled to a vibrational mode.Results: Before introducing time-dependent perturbations, the range of validity of the adiabatic approach is discussed showing that a very good agreement with the results of an exact quantum calculation is obtained in the limit of low level occupation. Then, we show that the interplay between the low frequency vibrational modes and the electronic degrees of freedom affects the thermoelectric properties within the linear response regime finding out that the phonon thermal conductance provides an important contribution to the figure of merit at room temperature. Our work has been stimulated by recent experimental results on carbon nanotube electromechanical devices working in the semiclassical regime (resonator frequencies in the megahertz range compared to an electronic hopping frequency of the order of tens of gigahertz with extremely high quality factors. The nonlinear vibrational regime induced by the external antenna in such systems has been discussed within the non-perturbative adiabatic approach reproducing quantitatively the characteristic asymmetric shape of the current–frequency curves. Within the same set-up, we

  20. Topics in quantum transport of charge and heat in solid state systems

    Science.gov (United States)

    Choi, Yunjin

    In the thesis, we present a series of investigations for quantum transport of charge and heat in solid state systems. The first topic of the thesis focuses on the fundamental quantum problems which can be studied with electron transport along with the correlations of detectors to measure physical properties. We theoretically describe a generalized ``which-path'' measurement using a pair of coupled electronic Mach-Zehnder Interferometers. In the second topic of thesis, we investigate an operational approach to measure the tunneling time based on the Larmor clock. To handle the cases of indirect measurement from the first and second topics, we introduce the contextual values formalism. The form of the contextual values provides direct physical insight into the measurement being performed, providing information about the correlation strength between system and detector, the measurement inefficiency, the proper background removal, and the conditioned average value of the system operator. Additionally, the weak interaction limit of these conditioned averages produces weak values of the system operator and an additional detector dependent disturbance term for both cases. In our treatment of the third topic of the thesis, we propose a three terminal heat engine based on semiconductor superlattices for energy harvesting. The periodicity of the superlattice structure creates an energy miniband, giving an energy window to allow electron transport. We find that this device delivers a large amount of power, nearly twice that produced by the heat engine based on quantum wells, with a small reduction of efficiency. This engine also works as a refrigerator in a different regime of the system's parameters. The thermoelectric performance of the refrigerator is analyzed, including the cooling power and coefficient of performance in the optimized condition. We also calculate phonon heat current through the system and explore the reduction of phonon heat current compared to the bulk

  1. Inhomogeneities in charge carrier transport properties of Cu(In,Ga)Se{sub 2} solar-cells

    Energy Technology Data Exchange (ETDEWEB)

    Nichterwitz, Melanie; Kaufmann, Christian; Schock, Hans-Werner; Unold, Thomas [Helmholtz-Zentrum Berlin (Germany); Caballero, Raquel [Universidad Autonoma de Madrid (Spain)

    2012-07-01

    In this study, electron beam induced current (EBIC) in the cross section configuration is used to characterize charge carrier transport in Cu(In,Ga)Se{sub 2} (CIGSe)/CdS/ZnO solar-cells. It is shown that charge carrier transport properties are (i) generation dependent and (ii) grain specific, i.e. spatially inhomogeneous. Within some grains of the CIGSe absorber layer, the collected short circuit current is reduced significantly for electron beam irradiation such that there is no generation at the heterojunction. Charge carrier transport is generation dependent in these grains for all used electron beam currents, i.e. generation densities (low injection). In other grains however, charge carrier transport is only generation dependent for the highest used electron beam current. In conjunction with numerical simulations, these results are used to derive a model for the electronic band diagram of the heterojunction region of the solar cell. It is based on the assumption of (i) a thin layer with a high density ({approx}10{sup 17} cm{sup -3}) of deep acceptor type defect states (p{sup +} layer) and a lowered valence band maximum between the CIGSe and the CdS layer and (ii) donor type interface states at the p{sup +} layer/CdS interface of some grains.

  2. Improved performance of porous bio-anodes in microbial electrolysis cells by enhancing mass and charge transport

    NARCIS (Netherlands)

    Sleutels, T.H.J.A.; Lodder, R.; Hamelers, H.V.M.; Buisman, C.J.N.

    2009-01-01

    To create an efficient MEC high current densities and high coulombic efficiencies are required. The aim of this study was to increase cur-rent densities and coulombic efficiencies by influencing mass and charge transport in porous electrodes by: (i) introduction of a forced flow through the anode to

  3. Charge Transport Across Insulating Self-Assembled Monolayers: Non-equilibrium Approaches and Modeling To Relate Current and Molecular Structure

    NARCIS (Netherlands)

    Mirjani, F.; Thijssen, J.M.; Whitesides, G.M.; Ratner, M.A.

    2014-01-01

    This paper examines charge transport by tunneling across a series of electrically insulating molecules with the structure HS(CH2)4CONH(CH2)2R) in the form of self-assembled monolayers (SAMs), supported on silver. The molecules examined were studied experimentally by Yoon et al. (Angew. Chem. Int. Ed

  4. Charge Recombination, Transport Dynamics, and Interfacial Effects in Organic Solar Cells

    Energy Technology Data Exchange (ETDEWEB)

    Heeger, Alan; Bazan, Guillermo; Nguyen, Thuc-Quyen; Wudl, Fred

    2015-02-27

    The need for renewable sources of energy is well known. Conversion of sunlight to electricity using solar cells is one of the most important opportunities for creating renewable energy sources. The research carried out under DE-FG02-08ER46535 focused on the science and technology of “Plastic” solar cells comprised of organic (i.e. carbon based) semiconductors. The Bulk Heterojunction concept involves a phase separated blend of two organic semiconductors each with dimensions in the nano-meter length scale --- one a material that functions as a donor for electrons and the other a material that functions as an acceptor for electrons. The nano-scale inter-penetrating network concept for “Plastic” solar cells was created at UC Santa Barbara. A simple measure of the impact of this concept can be obtained from a Google search which gives 244,000 “hits” for the Bulk Heterojunction solar cell. Research funded through this program focused on four major areas: 1. Interfacial effects in organic photovoltaics, 2. Charge transfer and photogeneration of mobile charge carriers in organic photovoltaics, 3. Transport and recombination of the photogenerated charge carriers in organic photovoltaics, 4. Synthesis of novel organic semiconducting polymers and semiconducting small molecules, including conjugated polyelectrolytes. Following the discovery of ultrafast charge transfer at UC Santa Barbara in 1992, the nano-organic (Bulk Heterojunction) concept was formulated. The need for a morphology comprising two interpenetrating bicontinuous networks was clear: one network to carry the photogenerated electrons (negative charge) to the cathode and one network to carry the photo-generated holes (positive charge) to the anode. This remarkable self-assembled network morphology has now been established using Transmission electron Microscopy (TEM) either in the Phase Contrast mode or via TEM-Tomography. The steps involved in delivering power from a solar cell to an external circuit

  5. Charge Recombination, Transport Dynamics, and Interfacial Effects in Organic Solar Cells

    Energy Technology Data Exchange (ETDEWEB)

    Heeger, Alan [Univ. of California, Santa Barbara, CA (United States); Bazan, Guillermo [Univ. of California, Santa Barbara, CA (United States); Nguyen, Thuc-Quyen [Univ. of California, Santa Barbara, CA (United States); Wudl, Fred [Univ. of California, Santa Barbara, CA (United States)

    2015-02-12

    The need for renewable sources of energy is well known. Conversion of sunlight to electricity using solar cells is one of the most important opportunities for creating renewable energy sources. The research carried out under DE-FG02-08ER46535 focused on the science and technology of “Plastic” solar cells comprised of organic (i.e. carbon based) semiconductors. The Bulk Heterojunction concept involves a phase separated blend of two organic semiconductors each with dimensions in the nano-meter length scale --- one a material that functions as a donor for electrons and the other a material that functions as an acceptor for electrons. The nano-scale inter-penetrating network concept for “Plastic” solar cells was created at UC Santa Barbara. A simple measure of the impact of this concept can be obtained from a Google search which gives 244,000 “hits” for the Bulk Heterojunction solar cell. Research funded through this program focused on four major areas: 1. Interfacial effects in organic photovoltaics, 2. Charge transfer and photogeneration of mobile charge carriers in organic photovoltaics, 3. Transport and recombination of the photogenerated charge carriers in organic photovoltaics, 4. Synthesis of novel organic semiconducting polymers and semiconducting small molecules, including conjugated polyelectrolytes. Following the discovery of ultrafast charge transfer at UC Santa Barbara in 1992, the nano-organic (Bulk Heterojunction) concept was formulated. The need for a morphology comprising two interpenetrating bicontinuous networks was clear: one network to carry the photogenerated electrons (negative charge) to the cathode and one network to carry the photo-generated holes (positive charge) to the anode. This remarkable self-assembled network morphology has now been established using Transmission electron Microscopy (TEM) either in the Phase Contrast mode or via TEM-Tomography. The steps involved in delivering power from a solar cell to an external circuit

  6. Textured Nanoporous Mo:BiVO4 Photoanodes with High Charge Transport and Charge Transfer Quantum Efficiencies for Oxygen Evolution

    Energy Technology Data Exchange (ETDEWEB)

    Nair, Vineet; Perkins, Craig L.; Lin, Qiyin; Law, Matt

    2016-04-01

    We have developed a simple spin coating method to make high-quality nanoporous photoelectrodes of monoclinic BiVO4 and studied the ability of these electrodes to transport photogenerated carriers to oxidize sulfite and water. Samples containing molybdenum and featuring [001] out-of-plane crystallographic texture show a photocurrent and external quantum efficiency (EQE) for sulfite oxidation as high as 3.1 mA cm-2 and 60%, respectively, at 1.23 V versus reversible hydrogen electrode. By using an optical model of the electrode stack to accurately determine the fraction of electrode absorptance due to the BiVO4 active layer, we estimate that on average 70 +/- 5% of all photogenerated carriers escape recombination. A comparison of internal quantum efficiency as a function of film processing, illumination direction, and film thickness shows that electron transport is efficient and hole transport limits the photocurrent (hole diffusion length <40 nm). We find that Mo addition primarily improves electron transport and texturing mostly improves hole transport. Mo enhances electron transport by thinning the surface depletion layer or passivating traps and recombination centers at grain boundaries and interfaces, while improved hole transport in textured films may result from more efficient lateral hole extraction due to the texturing itself or the reduced density of deep gap states observed in photoemission measurements. Photoemission data also reveal that the films have bismuth-rich, vanadium- and oxygen-deficient surface layers, while ion scattering spectroscopy indicates a Bi-V-O surface termination. Without added catalysts, the plain BiVO4 electrodes oxidized water with an initial photocurrent and peak EQE of 1.7 mA cm-2 and 30%, respectively, which equates to a hole transfer efficiency to water of >64% at 1.23 V. The electrodes quickly photocorrode during water oxidation but show good stability during sulfite oxidation and indefinite stability in the dark. By improving

  7. Characterization of Charge-Carrier Transport in Semicrystalline Polymers: Electronic Couplings, Site Energies, and Charge-Carrier Dynamics in Poly(bithiophene- alt -thienothiophene) [PBTTT

    KAUST Repository

    Poelking, Carl

    2013-01-31

    We establish a link between the microscopic ordering and the charge-transport parameters for a highly crystalline polymeric organic semiconductor, poly(2,5-bis(3-tetradecylthiophen-2-yl)thieno[3,2-b]thiophene) (PBTTT). We find that the nematic and dynamic order parameters of the conjugated backbones, as well as their separation, evolve linearly with temperature, while the side-chain dynamic order parameter and backbone paracrystallinity change abruptly upon the (also experimentally observed) melting of the side chains around 400 K. The distribution of site energies follows the behavior of the backbone paracrystallinity and can be treated as static on the time scale of a single-charge transfer reaction. On the contrary, the electronic couplings between adjacent backbones are insensitive to side-chain melting and vary on a much faster time scale. The hole mobility, calculated after time-averaging of the electronic couplings, reproduces well the value measured in a short-channel thin-film transistor. The results underline that to secure efficient charge transport in lamellar arrangements of conjugated polymers: (i) the electronic couplings should present high average values and fast dynamics, and (ii) the energetic disorder (paracrystallinity) should be small. © 2013 American Chemical Society.

  8. Evidences for redox reaction driven charge transfer and mass transport in metal-assisted chemical etching of silicon

    OpenAIRE

    Lingyu Kong; Binayak Dasgupta; Yi Ren; Parsian K. Mohseni; Minghui Hong; Xiuling Li; Wai Kin Chim; Sing Yang Chiam

    2016-01-01

    In this work, we investigate the transport processes governing the metal-assisted chemical etching (MacEtch) of silicon (Si). We show that in the oxidation of Si during the MacEtch process, the transport of the hole charges can be accomplished by the diffusion of metal ions. The oxidation of Si is subsequently governed by a redox reaction between the ions and Si. This represents a fundamentally different proposition in MacEtch whereby such transport is understood to occur through hole carrier...

  9. Charge transport through exciton shelves in cadmium chalcogenide quantum dot-DNA nano-bioelectronic thin films

    Energy Technology Data Exchange (ETDEWEB)

    Goodman, Samuel M.; Singh, Vivek [Department of Chemical and Biological Engineering, University of Colorado Boulder, 3415 Colorado Avenue, Boulder, Colorado 80303 (United States); Noh, Hyunwoo [Department of Chemical and Biological Engineering, University of Colorado Boulder, 3415 Colorado Avenue, Boulder, Colorado 80303 (United States); Materials Science and Engineering Program and Department of Nanoengineering, University of California, 9500 Gilman Drive, La Jolla, San Diego, California 92093 (United States); Cha, Jennifer N. [Department of Chemical and Biological Engineering, University of Colorado Boulder, 3415 Colorado Avenue, Boulder, Colorado 80303 (United States); Materials Science and Engineering Program and Department of Nanoengineering, University of California, 9500 Gilman Drive, La Jolla, San Diego, California 92093 (United States); Materials Science and Engineering, University of Colorado Boulder, 3415 Colorado Avenue, Boulder, Colorado 80303 (United States); Nagpal, Prashant, E-mail: pnagpal@colorado.edu [Department of Chemical and Biological Engineering, University of Colorado Boulder, 3415 Colorado Avenue, Boulder, Colorado 80303 (United States); Materials Science and Engineering, University of Colorado Boulder, 3415 Colorado Avenue, Boulder, Colorado 80303 (United States); BioFrontiers Institute, University of Colorado Boulder, 3415 Colorado Avenue, Boulder, Colorado 80303 (United States); Renewable and Sustainable Energy Institute, University of Colorado Boulder, 2445 Kittredge Loop, Boulder, Colorado 80309 (United States)

    2015-02-23

    Quantum dot (QD), or semiconductor nanocrystal, thin films are being explored for making solution-processable devices due to their size- and shape-tunable bandgap and discrete higher energy electronic states. While DNA has been extensively used for the self-assembly of nanocrystals, it has not been investigated for the simultaneous conduction of multiple energy charges or excitons via exciton shelves (ES) formed in QD-DNA nano-bioelectronic thin films. Here, we present studies on charge conduction through exciton shelves, which are formed via chemically coupled QDs and DNA, between electronic states of the QDs and the HOMO-LUMO levels in the complementary DNA nucleobases. While several challenges need to be addressed in optimizing the formation of devices using QD-DNA thin films, a higher charge collection efficiency for hot-carriers and our detailed investigations of charge transport mechanism in these thin films highlight their potential for applications in nano-bioelectronic devices and biological transducers.

  10. Charge carrier transport mechanisms in perovskite CdTiO{sub 3} fibers

    Energy Technology Data Exchange (ETDEWEB)

    Imran, Z.; Rafiq, M. A., E-mail: aftab@cantab.net; Hasan, M. M. [Micro and Nano Devices Group, Department of Metallurgy and Materials Engineering, Pakistan Institute of Engineering and Applied Sciences (PIEAS), P.O. Nilore, Islamabad, 45650 (Pakistan)

    2014-06-15

    Electrical transport properties of electrospun cadmium titanate (CdTiO{sub 3}) fibers have been investigated using ac and dc measurements. Air annealing of as spun fibers at 1000 °C yielded the single phase perovskite fibers having diameter ∼600 nm - 800 nm. Both the ac and dc electrical measurements were carried out at temperatures from 200 K – 420 K. The complex impedance plane plots revealed a single semicircular arc which indicates the interfacial effect due to grain boundaries of fibers. The dielectric properties obey the Maxwell-Wagner theory of interfacial polarization. In dc transport study at low voltages, data show Ohmic like behavior followed by space charge limited current (SCLC) with traps at higher voltages at all temperatures (200 K – 420 K). Trap density in our fibers system is N{sub t} = 6.27 × 10{sup 17} /cm{sup 3}. Conduction mechanism in the sample is governed by 3-D variable range hopping (VRH) from 200 K – 300 K. The localized density of states were found to be N(E{sub F}) = 5.51 × 10{sup 21} eV{sup −1} cm{sup −3} at 2 V. Other VRH parameters such as hopping distance (R{sub hop}) and hopping energy (W{sub hop}) were also calculated. In the high temperature range of 320 K – 420 K, conductivity follows the Arrhenius law. The activation energy found at 2 V is 0.10 eV. Temperature dependent and higher values of dielectric constant make the perovskite CdTiO{sub 3} fibers efficient material for capacitive energy storage devices.

  11. Charge carrier transport mechanisms in perovskite CdTiO3 fibers

    Directory of Open Access Journals (Sweden)

    Z. Imran

    2014-06-01

    Full Text Available Electrical transport properties of electrospun cadmium titanate (CdTiO3 fibers have been investigated using ac and dc measurements. Air annealing of as spun fibers at 1000 °C yielded the single phase perovskite fibers having diameter ∼600 nm - 800 nm. Both the ac and dc electrical measurements were carried out at temperatures from 200 K – 420 K. The complex impedance plane plots revealed a single semicircular arc which indicates the interfacial effect due to grain boundaries of fibers. The dielectric properties obey the Maxwell-Wagner theory of interfacial polarization. In dc transport study at low voltages, data show Ohmic like behavior followed by space charge limited current (SCLC with traps at higher voltages at all temperatures (200 K – 420 K. Trap density in our fibers system is Nt = 6.27 × 1017 /cm3. Conduction mechanism in the sample is governed by 3-D variable range hopping (VRH from 200 K – 300 K. The localized density of states were found to be N(EF = 5.51 × 1021 eV−1 cm−3 at 2 V. Other VRH parameters such as hopping distance (Rhop and hopping energy (Whop were also calculated. In the high temperature range of 320 K – 420 K, conductivity follows the Arrhenius law. The activation energy found at 2 V is 0.10 eV. Temperature dependent and higher values of dielectric constant make the perovskite CdTiO3 fibers efficient material for capacitive energy storage devices.

  12. Impact of charge transport on current-voltage characteristics and power-conversion efficiency of organic solar cells.

    Science.gov (United States)

    Würfel, Uli; Neher, Dieter; Spies, Annika; Albrecht, Steve

    2015-04-24

    This work elucidates the impact of charge transport on the photovoltaic properties of organic solar cells. Here we show that the analysis of current-voltage curves of organic solar cells under illumination with the Shockley equation results in values for ideality factor, photocurrent and parallel resistance, which lack physical meaning. Drift-diffusion simulations for a wide range of charge-carrier mobilities and illumination intensities reveal significant carrier accumulation caused by poor transport properties, which is not included in the Shockley equation. As a consequence, the separation of the quasi Fermi levels in the organic photoactive layer (internal voltage) differs substantially from the external voltage for almost all conditions. We present a new analytical model, which considers carrier transport explicitly. The model shows excellent agreement with full drift-diffusion simulations over a wide range of mobilities and illumination intensities, making it suitable for realistic efficiency predictions for organic solar cells.

  13. Impact of charge transport on current–voltage characteristics and power-conversion efficiency of organic solar cells

    Science.gov (United States)

    Würfel, Uli; Neher, Dieter; Spies, Annika; Albrecht, Steve

    2015-01-01

    This work elucidates the impact of charge transport on the photovoltaic properties of organic solar cells. Here we show that the analysis of current–voltage curves of organic solar cells under illumination with the Shockley equation results in values for ideality factor, photocurrent and parallel resistance, which lack physical meaning. Drift-diffusion simulations for a wide range of charge-carrier mobilities and illumination intensities reveal significant carrier accumulation caused by poor transport properties, which is not included in the Shockley equation. As a consequence, the separation of the quasi Fermi levels in the organic photoactive layer (internal voltage) differs substantially from the external voltage for almost all conditions. We present a new analytical model, which considers carrier transport explicitly. The model shows excellent agreement with full drift-diffusion simulations over a wide range of mobilities and illumination intensities, making it suitable for realistic efficiency predictions for organic solar cells. PMID:25907581

  14. Organic solar cells based on three-dimensionally percolated polythiophene nanowires with enhanced charge transport.

    Science.gov (United States)

    Kim, Joo-Hyun; Kim, Min; Jinnai, Hiroshi; Shin, Tae Joo; Kim, Haena; Park, Jong Hwan; Jo, Sae Byeok; Cho, Kilwon

    2014-04-23

    The influence of micrometer-scale poly(3-hexylthiophene) (P3HT) nanowires (NWs) and P3HT nanocrystals (NCs) on the photocurrent generation in photoactive layers having various thickness values was investigated. Self-organizing P3HT NWs were fabricated using a marginal solvent. Transmission electron microtomography was used to characterize the vertical and horizontal crystalline morphologies of the NWs and their intergrain percolation networks in the active layers. The interpenetrating P3HT NWs promoted charge transport, as demonstrated by the enhanced percolation probability and the reduction in bimolecular recombination. The photovoltaic performances were enhanced as the photoactive layer thickness increased because internal quantum efficiencies of the solar devices prepared with active layers having NWs were maintained with varying thicknesses, suggesting that the conversion of absorbed photons into a photocurrent proceeded efficiently. By contrast, the photovoltaic performances of an NC-only photoactive layer were reduced by the increase in thickness due to its poorly developed percolation pathways. The incorporation of P3HT NWs into the P3HT:indene-C60 bisadduct photoactive layers yielded a device power conversion efficiency (PCE) of 5.42%, and the photocurrent did not decrease significantly up to a thickness of 600 nm, resulting in a PCE of 3.75%, 70% of the maximum PCE of 5.42%.

  15. Solvent based hydrogen bonding: impact on poly(3-hexylthiophene) nanoscale morphology and charge transport characteristics.

    Science.gov (United States)

    Chang, Mincheol; Choi, Dalsu; Fu, Boyi; Reichmanis, Elsa

    2013-06-25

    We demonstrate that supramolecular assembly and subsequent enhancement of charge transport characteristics of conjugated polymers can be facilitated simply by adding small amounts of a more volatile poor solvent, which can hydrogen bond with the majority solvent. Addition of up to 2 vol % acetone to a precursor solution of poly(3-hexylthiophene) (P3HT) in chloroform leads to approximately a 4-fold increase in P3HT field-effect mobility. The improvement is associated with hydrogen bonding interactions between acetone and chloroform which decrease the evaporation rate of the mixed solvent. P3HT is less soluble in the binary solvent than in the more readily vaporized chloroform component, and this characteristic enables the supramolecular assembly of P3HT chains at the nanoscale. Two-dimensional molecular ordering of the polymer film was controlled by varying the quantity of poor solvent added to the precursor solution, and the correlation between field-effect mobility and molecular ordering was investigated. Hansen solubility parameters were used to systematically understand how the solvent mixture enhances the alignment and assembly of polymer chains and influences subsequent thin film properties. The value of the relative energy difference (RED) of the solvent with respect to P3HT increased from less than 1 to more than 1 during film formation, which indicates that the solvent characteristics are initially those of a good solvent but transform into those of a poor dissolution medium. A mechanistic illustration of the molecular ordering process during film formation is postulated.

  16. Low-Energy Electron Potentiometry: Contactless Imaging of Charge Transport on the Nanoscale.

    Science.gov (United States)

    Kautz, J; Jobst, J; Sorger, C; Tromp, R M; Weber, H B; van der Molen, S J

    2015-09-04

    Charge transport measurements form an essential tool in condensed matter physics. The usual approach is to contact a sample by two or four probes, measure the resistance and derive the resistivity, assuming homogeneity within the sample. A more thorough understanding, however, requires knowledge of local resistivity variations. Spatially resolved information is particularly important when studying novel materials like topological insulators, where the current is localized at the edges, or quasi-two-dimensional (2D) systems, where small-scale variations can determine global properties. Here, we demonstrate a new method to determine spatially-resolved voltage maps of current-carrying samples. This technique is based on low-energy electron microscopy (LEEM) and is therefore quick and non-invasive. It makes use of resonance-induced contrast, which strongly depends on the local potential. We demonstrate our method using single to triple layer graphene. However, it is straightforwardly extendable to other quasi-2D systems, most prominently to the upcoming class of layered van der Waals materials.

  17. Pure crystal orientation and anisotropic charge transport in large-area hybrid perovskite films

    Science.gov (United States)

    Cho, Namchul; Li, Feng; Turedi, Bekir; Sinatra, Lutfan; Sarmah, Smritakshi P.; Parida, Manas R.; Saidaminov, Makhsud I.; Murali, Banavoth; Burlakov, Victor M.; Goriely, Alain; Mohammed, Omar F.; Wu, Tom; Bakr, Osman M.

    2016-11-01

    Controlling crystal orientations and macroscopic morphology is vital to develop the electronic properties of hybrid perovskites. Here we show that a large-area, orientationally pure crystalline (OPC) methylammonium lead iodide (MAPbI3) hybrid perovskite film can be fabricated using a thermal-gradient-assisted directional crystallization method that relies on the sharp liquid-to-solid transition of MAPbI3 from ionic liquid solution. We find that the OPC films spontaneously form periodic microarrays that are distinguishable from general polycrystalline perovskite materials in terms of their crystal orientation, film morphology and electronic properties. X-ray diffraction patterns reveal that the film is strongly oriented in the (112) and (200) planes parallel to the substrate. This film is structurally confined by directional crystal growth, inducing intense anisotropy in charge transport. In addition, the low trap-state density (7.9 × 1013 cm-3) leads to strong amplified stimulated emission. This ability to control crystal orientation and morphology could be widely adopted in optoelectronic devices.

  18. Pure crystal orientation and anisotropic charge transport in large-area hybrid perovskite films

    KAUST Repository

    Cho, Nam Chul

    2016-11-10

    Controlling crystal orientations and macroscopic morphology is vital to develop the electronic properties of hybrid perovskites. Here we show that a large-area, orientationally pure crystalline (OPC) methylammonium lead iodide (MAPbI3) hybrid perovskite film can be fabricated using a thermal-gradient-assisted directional crystallization method that relies on the sharp liquid-to-solid transition of MAPbI3 from ionic liquid solution. We find that the OPC films spontaneously form periodic microarrays that are distinguishable from general polycrystalline perovskite materials in terms of their crystal orientation, film morphology and electronic properties. X-ray diffraction patterns reveal that the film is strongly oriented in the (112) and (200) planes parallel to the substrate. This film is structurally confined by directional crystal growth, inducing intense anisotropy in charge transport. In addition, the low trap-state density (7.9 × 1013 cm−3) leads to strong amplified stimulated emission. This ability to control crystal orientation and morphology could be widely adopted in optoelectronic devices.

  19. Low-Energy Electron Potentiometry: Contactless Imaging of Charge Transport on the Nanoscale

    Science.gov (United States)

    Kautz, J.; Jobst, J.; Sorger, C.; Tromp, R. M.; Weber, H. B.; van der Molen, S. J.

    2015-09-01

    Charge transport measurements form an essential tool in condensed matter physics. The usual approach is to contact a sample by two or four probes, measure the resistance and derive the resistivity, assuming homogeneity within the sample. A more thorough understanding, however, requires knowledge of local resistivity variations. Spatially resolved information is particularly important when studying novel materials like topological insulators, where the current is localized at the edges, or quasi-two-dimensional (2D) systems, where small-scale variations can determine global properties. Here, we demonstrate a new method to determine spatially-resolved voltage maps of current-carrying samples. This technique is based on low-energy electron microscopy (LEEM) and is therefore quick and non-invasive. It makes use of resonance-induced contrast, which strongly depends on the local potential. We demonstrate our method using single to triple layer graphene. However, it is straightforwardly extendable to other quasi-2D systems, most prominently to the upcoming class of layered van der Waals materials.

  20. Charge transport and magnetic properties in polyaniline doped with methane sulphonic acidand polyaniline-polyurethane blend

    Science.gov (United States)

    Sanjai, B.; Raghunathan, Anasuya; Natarajan, T. S.; Rangarajan, G.; Thomas, Soloman; Prabhakaran, P. V.; Venkatachalam, S.

    1997-04-01

    Charge transport in polyaniline protonated fully with methane sulphonic acid (MSA) and polyaniline (MSA)-polyurethane [PANI(MSA)-PU] blend has been investigated through measurements of temperature (T) and electric field (E) dependence of conductivity (σ), temperature dependence of thermoelectric power and magnetic susceptibility and electron spin resonance at room temperature. PANI(MSA) exhibits a three-dimensional variable-range hopping (VRH) type of conduction, which is not the case with HCl-doped PANI and the electric field dependence of its conductivity is also consistent with VRH behavior. The thermopower in PANI(MSA) shows metallic behavior. The blend follows a one-dimensional VRH type of conduction and the electric field dependence of its conductivity exhibits the Poole-Frenkel effect. The temperature-dependent magnetic susceptibility measurements indicate the presence of Pauli and Curie spins in both the samples. From electron spin resonance measurements the percentage of Lorentzian and Gaussian spins have been estimated. In PANI-MSA a larger number of spins are found to be delocalized. The conduction mechanism in PANI-PU blend is discussed in comparison to other commercial conducting polymer blends.

  1. 49 CFR 375.705 - If a shipment is transported on more than one vehicle, what charges may I collect at delivery?

    Science.gov (United States)

    2010-10-01

    ... vehicle, what charges may I collect at delivery? 375.705 Section 375.705 Transportation Other Regulations...; CONSUMER PROTECTION REGULATIONS Delivery of Shipments § 375.705 If a shipment is transported on more than one vehicle, what charges may I collect at delivery? (a) At your discretion, you may do one of...

  2. A multi-agent quantum Monte Carlo model for charge transport: Application to organic field-effect transistors

    Energy Technology Data Exchange (ETDEWEB)

    Bauer, Thilo; Jäger, Christof M. [Department of Chemistry and Pharmacy, Computer-Chemistry-Center and Interdisciplinary Center for Molecular Materials, Friedrich-Alexander-Universität Erlangen-Nürnberg, Nägelsbachstrasse 25, 91052 Erlangen (Germany); Jordan, Meredith J. T. [School of Chemistry, University of Sydney, Sydney, NSW 2006 (Australia); Clark, Timothy, E-mail: tim.clark@fau.de [Department of Chemistry and Pharmacy, Computer-Chemistry-Center and Interdisciplinary Center for Molecular Materials, Friedrich-Alexander-Universität Erlangen-Nürnberg, Nägelsbachstrasse 25, 91052 Erlangen (Germany); Centre for Molecular Design, University of Portsmouth, Portsmouth PO1 2DY (United Kingdom)

    2015-07-28

    We have developed a multi-agent quantum Monte Carlo model to describe the spatial dynamics of multiple majority charge carriers during conduction of electric current in the channel of organic field-effect transistors. The charge carriers are treated by a neglect of diatomic differential overlap Hamiltonian using a lattice of hydrogen-like basis functions. The local ionization energy and local electron affinity defined previously map the bulk structure of the transistor channel to external potentials for the simulations of electron- and hole-conduction, respectively. The model is designed without a specific charge-transport mechanism like hopping- or band-transport in mind and does not arbitrarily localize charge. An electrode model allows dynamic injection and depletion of charge carriers according to source-drain voltage. The field-effect is modeled by using the source-gate voltage in a Metropolis-like acceptance criterion. Although the current cannot be calculated because the simulations have no time axis, using the number of Monte Carlo moves as pseudo-time gives results that resemble experimental I/V curves.

  3. FOB-SH: Fragment orbital-based surface hopping for charge carrier transport in organic and biological molecules and materials

    Science.gov (United States)

    Spencer, J.; Gajdos, F.; Blumberger, J.

    2016-08-01

    We introduce a fragment orbital-based fewest switches surface hopping method, FOB-SH, designed to efficiently simulate charge carrier transport in strongly fluctuating condensed phase systems such as organic semiconductors and biomolecules. The charge carrier wavefunction is expanded and the electronic Hamiltonian constructed in a set of singly occupied molecular orbitals of the molecular sites that mediate the charge transfer. Diagonal elements of the electronic Hamiltonian (site energies) are obtained from a force field, whereas the off-diagonal or electronic coupling matrix elements are obtained using our recently developed analytic overlap method. We derive a general expression for the exact forces on the adiabatic ground and excited electronic state surfaces from the nuclear gradients of the charge localized electronic states. Applications to electron hole transfer in a model ethylene dimer and through a chain of ten model ethylenes validate our implementation and demonstrate its computational efficiency. On the larger system, we calculate the qualitative behaviour of charge mobility with change in temperature T for different regimes of the intermolecular electronic coupling. For small couplings, FOB-SH predicts a crossover from a thermally activated regime at low temperatures to a band-like transport regime at higher temperatures. For higher electronic couplings, the thermally activated regime disappears and the mobility decreases according to a power law. This is interpreted by a gradual loss in probability for resonance between the sites as the temperature increases. The polaron hopping model solved for the same system gives a qualitatively different result and underestimates the mobility decay at higher temperatures. Taken together, the FOB-SH methodology introduced here shows promise for a realistic investigation of charge carrier transport in complex organic, aqueous, and biological systems.

  4. Elucidating the Performance Limitations of Lithium-ion Batteries due to Species and Charge Transport through Five Characteristic Parameters

    Science.gov (United States)

    Jiang, Fangming; Peng, Peng

    2016-01-01

    Underutilization due to performance limitations imposed by species and charge transports is one of the key issues that persist with various lithium-ion batteries. To elucidate the relevant mechanisms, two groups of characteristic parameters were proposed. The first group contains three characteristic time parameters, namely: (1) te, which characterizes the Li-ion transport rate in the electrolyte phase, (2) ts, characterizing the lithium diffusion rate in the solid active materials, and (3) tc, describing the local Li-ion depletion rate in electrolyte phase at the electrolyte/electrode interface due to electrochemical reactions. The second group contains two electric resistance parameters: Re and Rs, which represent respectively, the equivalent ionic transport resistance and the effective electronic transport resistance in the electrode. Electrochemical modeling and simulations to the discharge process of LiCoO2 cells reveal that: (1) if te, ts and tc are on the same order of magnitude, the species transports may not cause any performance limitations to the battery; (2) the underlying mechanisms of performance limitations due to thick electrode, high-rate operation, and large-sized active material particles as well as effects of charge transports are revealed. The findings may be used as quantitative guidelines in the development and design of more advanced Li-ion batteries. PMID:27599870

  5. The anomalous transport of axial charge: topological vs non-topological fluctuations

    CERN Document Server

    Iatrakis, Ioannis; Yin, Yi

    2015-01-01

    Axial charge imbalance is an essential ingredient in novel effects associated with chiral anomaly such as chiral magnetic effects (CME). In a non-Abelian plasma with chiral fermions, local axial charge can be generated a) by topological fluctuations which would create domains with non-zero winding number b) by conventional non-topological thermal fluctuations. We provide a holographic evaluations of medium's response to dynamically generated axial charge density in hydrodynamic limit and examine if medium's response depends on the microscopic origins of axial charge imbalance. We show a local domain with non-zero winding number would induce a non-dissipative axial current due to chiral anomaly. We illustrate holographically that a local axial charge imbalance would be damped out with the damping rate related to Chern-Simon diffusive constant. By computing chiral magnetic current in the presence of dynamically generated axial charge density, we found that the ratio of CME current over the axial charge density ...

  6. Chemical Control of Lead Sulfide Quantum Dot Shape, Self-Assembly, and Charge Transport

    Science.gov (United States)

    McPhail, Martin R.

    Lead(II) sulfide quantum dots (PbS QDs) are a promising excitonic material for numerous application that require that control of fluxes of charge and energy at nanoscale interfaces, such as solar energy conversion, photo- and electrocatalysis, light emitting diodes, chemical sensing, single-electron logic elements, field effect transistors, and photovoltaics. PbS QDs are particularly suitable for photonics applications because they exhibit size-tunable band-edge absorption and fluorescence across the entire near-infrared spectrum, undergo efficient multi-exciton generation, exhibit a long radiative lifetime, and possess an eight-fold degenerate ground-state. The effective integration of PbS QDs into these applications requires a thorough understanding of how to control their synthesis, self-assembly, and charge transport phenomena. In this document, I describe a series of experiments to elucidate three levels of chemical control on the emergent properties of PbS QDs: (1) the role of surface chemistry in controlling PbS QD shape during solvothermal synthesis, (2) the role of QD shape and ligand functionalization in self-assembly at a liquid-air interface, and (3) the role of QD packing structure on steady-state conductivity and transient current dynamics. At the synthetic level (1), I show that the final shape and surface chemistry of PbS QDs is highly sensitive to the formation of organosulfur byproducts by commonly used sulfur reagents. The insight into PbS QD growth gained from this work is then developed to controllably tune PbS QD shape from cubic to octahedral to hexapodal while maintaining QD size. At the following level of QD self-assembly (2), I show how QD size and shape dictate packing geometry in extended 2D arrays and how this packing can be controllably interrupted in mixed monolayers. I also study the role of ligand structure on the reorganization of QD arrays at a liquid-air interface and find that the specific packing defects in QD arrays vary

  7. Optically induced charge transport in mesoscopic semiconductor systems; Optisch induzierter Ladungstransport in mesoskopischen Halbleitersystemen

    Energy Technology Data Exchange (ETDEWEB)

    Hof, Klaus-Dieter

    2009-07-13

    In the framework of this thesis optoelectronic processes in a to a quantum-dot contact nanostructured heterostructure were studied. In the experiment thereby by means of a laser in a 2DES heterostructure charge carriers were optically induced in the neighbourhood of a quantum-dot contact. Thereafter their effect on the electronic transport through the quantum-dot contact in the sample is studied. In the planely etched samples the purely electronic conductivity measurements indicate with the conductivity stages a one-dimensional subband quantization. The energetic distance of the subband bottoms amounts up to 5 meV. Furthermore the measurement in the magnetic field shows a transition of the subband structure over magnetoelectric bands to the pure Landau quantization. First photoresponse measurement s show under illumination the effect of an unwanted parallel conductivity. This effect can be suppressed by changed sample design and optimized wafer material. By this photoresponse measurements on the free-sttanding bridge samples and planely etched qunatum-dot contact samples. In low-frequency photoresponse measurements in both sample types the effect of an optically induced conductivity change can be identified. A simple model of the optically induced photoconductivity is introduced, which shows in the framework of a numerical simulation a very good agreement with the measurement data and allows the identification of the experimentally determined time constant. By application of for radiofrequencies suited components the experiment can be performed also at higher-frequent modulation of the optical excitation. Thereby it was proved that the effect of the photoinduced conductivity change because of its relatively high time constant generates for excitations in the MHz range a quasi-static conductivity state and the sample conductivity experiences therefore on a fast time scale no change.

  8. Evidences for redox reaction driven charge transfer and mass transport in metal-assisted chemical etching of silicon

    Science.gov (United States)

    Kong, Lingyu; Dasgupta, Binayak; Ren, Yi; Mohseni, Parsian K.; Hong, Minghui; Li, Xiuling; Chim, Wai Kin; Chiam, Sing Yang

    2016-11-01

    In this work, we investigate the transport processes governing the metal-assisted chemical etching (MacEtch) of silicon (Si). We show that in the oxidation of Si during the MacEtch process, the transport of the hole charges can be accomplished by the diffusion of metal ions. The oxidation of Si is subsequently governed by a redox reaction between the ions and Si. This represents a fundamentally different proposition in MacEtch whereby such transport is understood to occur through hole carrier conduction followed by hole injection into (or electron extraction from) Si. Consistent with the ion transport model introduced, we showed the possibility in the dynamic redistribution of the metal atoms that resulted in the formation of pores/cracks for catalyst thin films that are ≲30 nm thick. As such, the transport of the reagents and by-products are accomplished via these pores/cracks for the thin catalyst films. For thicker films, we show a saturation in the etch rate demonstrating a transport process that is dominated by diffusion via metal/Si boundaries. The new understanding in transport processes described in this work reconcile competing models in reagents/by-products transport, and also solution ions and thin film etching, which can form the foundation of future studies in the MacEtch process.

  9. Ab initio investigations of the charge transport properties of endohedral M@C20 (M=Na and K) metallofullerenes

    Institute of Scientific and Technical Information of China (English)

    An Yi-Peng; Yang Chuan-Lu; Wang Mei-Shan; Ma Xiao-Guang; Wang De-Hua

    2010-01-01

    Using density functional theory and quantum transport calculations based on nonequilibum Green's function formalism,we investigate the charge transport properties of endohedral M@C20 (M = Na and K) metallofullerenes.Our results show that the conductance of C20 fullerene can be obviously improved by insertion of alkali atom at its centre.Both linear and nonlinear sections are found on the Ⅰ-Ⅴ curves of the Au-M@C20-Au two-probe systems.The novel negative differential resistance behaviour is also observed in Na@C20 molecule but not in K@C20.

  10. Effect of TiO2 Nanoparticles on Charge Transportation in Mineral Oil and Natural Ester Based Nanofluid

    Institute of Scientific and Technical Information of China (English)

    DU Yuefan; LI Chengrong; L(U) Yuzhen; ZHONG Yuxiang; CHEN Mutian; ZHOU You

    2013-01-01

    TiO2 semiconductive nanoparticles are added into mineral and ester based transformer oil to form semiconductive nanofluids (SNFs) with the aim of enhancing the oil's insulating performance.Charge accumulation and decay characteristics of both pure oils and SNFs are measured by pulse electroacoustic (PEA) technique.The result reveals that compared with pure oil,SNFs have more uniform internal electric fields with voltage applied and higher charge decay rate after removing the applied voltage.This is caused by the increase of shallow trap density in SNFs,due to the test results of thermally stimulated current (TSC).It is proposed that the electron trapping and de-trapping processes in shallow traps could be the main charge transport processes in the nanofluid transformer oil.

  11. Influence of high-pressure treatment on charge carrier transport in PbS colloidal quantum dot solids.

    Science.gov (United States)

    Heo, Seung Jin; Yoon, Seokhyun; Oh, Sang Hoon; Yoon, Doo Hyun; Kim, Hyun Jae

    2014-01-21

    We investigated the effects of high-pressure treatment on charge carrier transport in PbS colloidal quantum dot (CQD) solids. We applied high pressure to PbS CQD solids using nitrogen gas to reduce the inter-dot distance. Using this simple process, we obtained conductive PbS CQD solids. Terahertz time-domain spectroscopy was used to study charge carrier transport as a function of pressure. We found that the minimum pressure needed to increase the dielectric constant, conductivity, and carrier mobility was 4 MPa. All properties dramatically improved at 5 MPa; for example, the mobility increased from 0.13 cm(2) V(-1) s(-1) at 0.1 MPa to 0.91 cm(2) V(-1) s(-1) at 5 MPa. We propose this simple process as a nondestructive approach for making conductive PbS CQD solids that are free of chemical and physical defects.

  12. The Effect of Thermal Annealing on Charge Transport in Organolead Halide Perovskite Microplate Field-Effect Transistors.

    Science.gov (United States)

    Li, Dehui; Cheng, Hung-Chieh; Wang, Yiliu; Zhao, Zipeng; Wang, Gongming; Wu, Hao; He, Qiyuan; Huang, Yu; Duan, Xiangfeng

    2017-01-01

    Transformation of unipolar n-type semiconductor behavior to ambipolar and finally to unipolar p-type behavior in CH3 NH3 PbI3 microplate field-effect transistors by thermal annealing is reported. The photoluminescence spectra essentially maintain the same features before and after the thermal annealing process, demonstrating that the charge transport measurement provides a sensitive way to probe low-concentration defects in perovskite materials.

  13. Effect of bulk charged impurities on the bulk and surface transport in three-dimensional topological insulators

    OpenAIRE

    2013-01-01

    In the three-dimensional topological insulator (TI), the physics of doped semiconductors exists literally side-by-side with the physics of ultra-relativistic Dirac fermions. This unusual pairing creates a novel playground for studying the interplay between disorder and electronic transport. In this mini-review we focus on the disorder caused by the three-dimensionally distributed charged impurities that are ubiquitous in TIs, and we outline the effects it has on both the bulk and surface tran...

  14. Role of band states and trap states in the charge transport properties of organic semiconductors (Conference Presentation)

    Science.gov (United States)

    Coropceanu, Veaceslav

    2016-11-01

    In this contribution, we examine the main factors that define charge transport in organic semiconductors. We consider both crystals based on a single molecule building block, such as oligoacenes, and two-component donor-acceptor crystals in which one component acts as an electron donor and the other as an acceptor. We will first discuss the state-of-the-art methodologies used in the derivation of the microscopic parameters (electron-vibration couplings, transfer integrals, band gaps, bandwidths, and effective masses) describing charge transport. In particular, we will discuss the impact that the amount of nonlocal Hartree-Fock exchange included in a hybrid density functional has on these parameters. In order to understand the role of disorder we use a combination of electronic-structure calculations and molecular mechanics/molecular dynamics simulations complemented by ensemble and time average approaches to separate the static and dynamic disorder components. The temperature dependence of the charge carrier mobility is studied by treating the electron-phonon interaction as a perturbation (Boltzmann theory), in the static approximation (Kubo formalism) and in the framework of mixed quantum/classical dynamics. Finally, based on the results of the kinetic Monte Carlo simulations we will compare the merits of a hopping model and a mobility edge model in the description of the effect of charge-carrier concentration on the electrical conductivity, carrier mobility, and Fermi energy of organic semiconductors.

  15. The Impact of Interlayer Electronic Coupling on Charge Transport in Organic Semiconductors: A Case Study on Titanylphthalocyanine Single Crystals.

    Science.gov (United States)

    Zhang, Zongpeng; Jiang, Lang; Cheng, Changli; Zhen, Yonggang; Zhao, Guangyao; Geng, Hua; Yi, Yuanping; Li, Liqiang; Dong, Huanli; Shuai, Zhigang; Hu, Wenping

    2016-04-18

    Traditionally, it is believed that three-dimensional transport networks are preferable to those of lower dimensions. We demonstrate that inter-layer electronic couplings may result in a drastic decrease of charge mobilities by utilizing field-effect transistors (FET) based on two phases of titanyl phthalocyanine (TiOPc) crystals. The α-phase crystals with electronic couplings along two dimensions show a maximum mobility up to 26.8 cm(2)  V(-1)  s(-1) . In sharp contrast, the β-phase crystals with extra significant inter-layer electronic couplings show a maximum mobility of only 0.1 cm(2)  V(-1)  s(-1) . Theoretical calculations on the bulk crystals and model slabs reveal that the inter-layer electronic couplings for the β-phase devices will diminish remarkably the device charge transport abilities owing to the coupling direction perpendicular to the current direction. This work provides new insights into the impact of the dimensionality and directionality of the packing arrangements on charge transport in organic semiconductors.

  16. Charge transport in polycrystalline alumina materials: application to the optimization of dielectric breakdown strength; Transport de charges dans les alumines polycristallines: application a l'optimisation de la rigidite dielectrique

    Energy Technology Data Exchange (ETDEWEB)

    Touzin, M.

    2005-12-15

    Dielectric breakdown constitutes an important limitation in the use of insulating materials under high-tension since it leads to the local fusion and the sublimation of material. The microstructure (average grain size, intergranular phase) has a great influence on the ability of material to resist this catastrophic phenomenon. Indeed, the interfaces between the various phases constitute potential sites of trapping for the charges. The optimization of the dielectric breakdown strength of a polycrystalline alumina sintered with a liquid phase passes necessarily through the control of the microstructural parameters. Thus, it is shown that by controlling the conditions of the process (rate of sintering aids, powder grain size and thermal cycle), it is possible to control the density (by the average grain size) but also the nature (by the crystallization or not of anorthite) of the grain boundaries. The study of the influence of these two parameters as well temperature on the properties of charge transport and storage was carried out by methods ICM and SEMME. The results, interpreted in light of the numerical simulation of the charge transport in bulk alumina sample during electron beam irradiation, allowed to highlight behaviors, and the corresponding microstructures, favourable to the dielectric breakdown resistance according to the considered temperature. Thus, at room temperature a high density of interfaces (low grain size and crystallized intergranular phase) makes it possible material to durably trap a great amount of charges, which leads to a high dielectric strength. On the other hand, at higher temperature, the presence of shallow traps (vitreous intergranular phase) supports the charge diffusion and makes it possible to delay breakdown. (author)

  17. Transport studies of ions across polystyrene based composite membrane: Evaluation of fixed charge density using theoretical models

    Science.gov (United States)

    Imteyaz, Shahla; Rafiuddin

    2016-11-01

    Polystyrene (PS) dispersed tin molybdate (TM) composite was prepared by sol-gel method. The membrane was characterized for its thermal stability by TG-DTA. SEM reveals the formation of composite material with uniform surface morphology. Crystallinity and phosphorylation of the membrane was confirmed by X-RD and FT-IR. Membrane potential of different monovalent electrolytes with varying concentration followed the order LiCl > NaCl > NH4Cl > KCl. Membrane potential increases with dilution of electrolytes confirming it to be cation selective in nature. The theoretical value of fixed charge density for the membrane was also evaluated from membrane potential using different approaches proposed by (a) Teorell-Meyer-Sievers (b) Kobatake and (c) Nagasawa, which are comparable with the experimental values. Fixed charge density examined for the electrolytes follows the order LiCl > NaCl > NH4Cl > KCl. Li+ ion shows highest value of fixed charge density in all the methods as the Donnan exclusion is highest for the electrolyte of smaller cation size. Transport number and mobility ratio for ion selectivity also increases with dilution. Membrane shows the lowest permselectivity for K+ while highest for Li+. The strong binding affinity of K+ counter-ion with fixed charge groups on the polymer decreases the membrane charge density and permselectivity. Thus, the membrane shows its applicability in various electro-membrane processes.

  18. Improved charge transport and injection in a meso-superstructured solar cell by a tractable pre-spin-coating process.

    Science.gov (United States)

    Li, Nan; Li, Haoyuan; Li, Yu; Wang, Shufeng; Wang, Liduo

    2015-10-07

    In meso-superstructured solar cells (MSSCs), the state-of-the-art perovskite acts as both the light harvester and electron transporter due to its ambipolar properties. The inefficient pore filling and infiltration of perovskite directly affect the continuous distribution of perovskite in mesoporous Al2O3, resulting in discontinuous carrier transport in the mesoporous structure and insufficient electron injection to the compact TiO2 layer. Herein, we introduce a simple pre-spin-coating process to improve the infiltration and pore filling of perovskite, which results in higher light absorption and enhanced electron injection, as seen in UV-vis spectra and photoluminescence (PL) spectra, respectively. We first apply time of flight (TOF) experiments to characterize charge transport in MSSCs, and the results reveal that more continuous charge transport pathways are formed with the pre-spin-coating process. This effective method, with ease of processing, demonstrates obviously improved photocurrents, reaching an efficiency as high as 14%, and promotes the application of lead halide perovskite materials in the photovoltaics field.

  19. A molecular dynamics study on the transport of a charged biomolecule in a polymeric adsorbent medium and its adsorption onto a charged ligand.

    Science.gov (United States)

    Riccardi, E; Wang, J-C; Liapis, A I

    2010-08-28

    The transport of a charged adsorbate biomolecule in a porous polymeric adsorbent medium and its adsorption onto the covalently immobilized ligands have been modeled and investigated using molecular dynamics modeling and simulations as the third part of a novel fundamental methodology developed for studying ion-exchange chromatography based bioseparations. To overcome computational challenges, a novel simulation approach is devised where appropriate atomistic and coarse grain models are employed simultaneously and the transport of the adsorbate is characterized through a number of locations representative of the progress of the transport process. The adsorbate biomolecule for the system studied in this work changes shape, orientation, and lateral position in order to proceed toward the site where adsorption occurs and exhibits decreased mass transport coefficients as it approaches closer to the immobilized ligand. Furthermore, because the ligands are surrounded by counterions carrying the same type of charge as the adsorbate biomolecule, it takes the biomolecule repeated attempts to approach toward a ligand in order to displace the counterions in the proximity of the ligand and to finally become adsorbed. The formed adsorbate-ligand complex interacts with the counterions and polymeric molecules and is found to evolve slowly and continuously from one-site (monovalent) interaction to multisite (multivalent) interactions. Such a transition of the nature of adsorption reduces the overall adsorption capacity of the ligands in the adsorbent medium and results in a type of surface exclusion effect. Also, the adsorption of the biomolecule also presents certain volume exclusion effects by not only directly reducing the pore volume and the availability of the ligands in the adjacent regions, but also causing the polymeric molecules to change to more compact structures that could further shield certain ligands from being accessible to subsequent adsorbate molecules. These

  20. Insights from transport modeling of unusual charge carrier behavior of PDTSiTzTz:PC71BM bulk heterojunction materials

    Science.gov (United States)

    Slobodyan, Oleksiy; Moench, Sarah; Liang, Kelly; Danielson, Eric; Holliday, Bradley; Dodabalapur, Ananth

    2015-03-01

    Development of hole-transporting copolymers for use in bulk heterojunctions (BHJs) has significantly improved organic solar cell performance. Despite advances on the materials side, the physics of charge carrier transport remains unsettled. Intrigued by its ability to maintain high fill factors in thick active layers, we studied the copolymer poly[2-(5-(4,4-dioctyl-4H-silolo[3,2-b:4,5-b’]dithiophen-2-yl)-3-tetradecylthiophen-2-yl)- 5-(3-tetradecylthiophen-2-yl)thiazolo[5,4-d]thiazole] (PDTSiTzTz) blended with PC71BM. Results show mobilities which are carrier-concentration-dependent and characterized by a negative Poole-Frenkel effect. Such behavior is not described by current carrier transport models. Established transport mechanisms like multiple-trap-and-release or variable range hopping yield dependence of mobility on carrier concentration. However, a more basic model like Gaussian distribution model (GDM) is needed to produce the negative Poole-Frenkel effect, though GDM cannot describe carrier-concentration-dependent mobility. We have combined key aspects of existing models to create a unified transport model capable of describing phenomena observed in PDTSiTzTz:PC71BM. This model can be used to address open questions about transport physics of organic BHJ materials. U.S. Department of Energy, Award Number DE-SC0001091.

  1. 2D Coherent Charge Transport in Highly Ordered Conducting Polymers Doped by Solid State Diffusion

    OpenAIRE

    Kang, Keehoon; Watanabe, Shun; Broch, Katharina; Sepe, Alessandro; Brown, Adam; Nasrallah, Iyad; Nikolka, Mark; Fei, Zhuping; Heeney, Martin; Matsumoto, Daisuke; Marumoto, Kazuhiro; Tanaka, Hisaaki; Kuroda, Shin-ichi; Sirringhaus, Henning

    2016-01-01

    This is the author accepted manuscript. It is currently under an indefinite embargo pending publication by the Nature Publishing Group. Doping is one of the most important methods to control charge carrier concentration in semiconductors. Ideally, the introduction of dopants should not perturb the ordered microstructure of the semiconducting host. In some systems, such as modulation-doped inorganic semiconductors or molecular charge transfer crystals, this can be achieved by spatially sepa...

  2. Transporte de carga em compósitos de polianilina/V2O5 Charge transportation in polyaniline/V2O5 composites

    Directory of Open Access Journals (Sweden)

    Fritz Huguenin

    2004-06-01

    Full Text Available In this work, composites formed from a mixture of V2O5 and polyaniline (PANI were investigated, for applications as cathode materials for secondary lithium batteries. Electrochemical quartz crystal microbalance (EQCM data show that charge compensation in the [PANI]0.3V2O5 nanocomposite is achieved predominantly by Li+ migration. However, the charge compensation in the [PANI]V2O5 microcomposite occurs by Li+ and ClO4- transport. Electrochemical Impedance Spectroscopy (EIS measurements reveal several benefits of nanohybrid formation, including the achievement of shorter ionic diffusion pathways, the higher diffusion rate of the lithium ion and also the higher electronic conductivity, which are responsible for a synergetic effect of the energy storage properties.

  3. Charge transportation in polyaniline/V2O5 composites; Transporte de carga em compositos de polianilina/V{sub 2}O{sub 5}

    Energy Technology Data Exchange (ETDEWEB)

    Huguenin, Fritz [Sao Paulo Univ., Sao Carlos, SP (Brazil). Inst. de Quimica; Torresi, Roberto M. [Sao Paulo Univ., SP (Brazil). Inst. de Quimica]. E-mail: huguenin@iqsc.usp.br

    2004-06-01

    In this work, composites formed from a mixture of V{sub 2}O{sub 5} and polyaniline (PANI) were investigated, for applications as cathode materials for secondary lithium batteries. Electrochemical quartz crystal microbalance (EQCM) data show that charge compensation in the [PANI]{sub 0.3}V{sub 2}O{sub 5} nanocomposite is achieved predominantly by Li{sup +} migration. However, the charge compensation in the [PANI]V{sub 2}O{sub 5} microcomposite occurs by Li{sup +} and Cl{sub O}{sup 4}- transport. Electrochemical Impedance Spectroscopy (EIS) measurements reveal several benefits of nanohybrid formation, including the achievement of shorter ionic diffusion pathways, the higher diffusion rate of the lithium ion and also the higher electronic conductivity, which are responsible for a synergetic effect of the energy storage properties. (author)

  4. Percolative transport in the vicinity of charge-order ferromagnetic transition in a hole-doped manganite

    Indian Academy of Sciences (India)

    Navneet K Pandey; Prahallad Padhan; R C Budhani

    2002-05-01

    We report measurements of non-linear charge transport in epitaxial (La1-Pr)0.7Ca0.3MnO3 thin films fabricated on (100) oriented SrTiO3 single crystals by pulsed laser deposition. The end members of this series, namely Pr0.7Ca0.3MnO3 and La0.7Ca0.3MnO3 are canonical charge-ordered (CO) and ferromagnetic manganites, respectively. The onset of the CO state in Pr0.7Ca0.3MnO3 is manifested by a pronounced insulating behavior below ∼ 200 K. The CO state remains stable even when a large (∼ 2 × 105 V/cm) electric field is applied across the thin film samples. However, on substitution of Pr with La, a crossover from the highly resistive CO state to a state of metallic character is observed at relatively low electric fields. The current–voltage characteristics of the samples at low temperatures show hysteretic and history dependent effects. The electric field driven charge transport in the system is modelled on the basis of an inhomogeneous medium consisting of ferromagnetic metallic clusters dispersed in a CO background.

  5. Entanglements in Marginal Solutions: A Means of Tuning Pre-Aggregation of Conjugated Polymers with Positive Implications for Charge Transport

    KAUST Repository

    Hu, Hanlin

    2015-06-17

    The solution-processing of conjugated polymers, just like commodity polymers, is subject to solvent and molecular weight-dependent solubility, interactions and chain entanglements within the polymer, all of which can influence the crystallization and microstructure development in semi-crystalline polymers and consequently affect charge transport and optoelectronic properties. Disentanglement of polymer chains in marginal solvents was reported to work via ultrasonication, facilitating the formation of photophysically ordered polymer aggregates. In this contribution, we explore how a wide range of technologically relevant solvents and formulations commonly used in organic electronics influence chain entanglement and the aggregation behaviour of P3HT using a combination of rheological and spectrophotometric measurements. The specific viscosity of the solution offers an excellent indication of the degree of entanglements in the solution, which is found to be related to the solubility of P3HT in a given solvent. Moreover, deliberately disentangling the solution in the presence of solvophobic driving forces, leads consistently to formation of photophysically visible aggregates which is indicative of local and perhaps long range order in the solute. We show for a broad range of solvents and molecular weights that disentanglement ultimately leads to significant ordering of the polymer in the solid state and a commensurate increase in charge transport properties. In doing so we demonstrate a remarkable ability to tune the microstructure which has important implications for transport properties. We discuss its potential implications in the context of organic photovoltaics.

  6. Influences of space charge and electrode on the electrical transport through (Ba,Sr)TiO 3 thin film capacitors

    Science.gov (United States)

    Sun, J.; Zheng, X. J.; Yin, W.; Tang, M. H.; Li, W.

    2011-03-01

    The combined model of thermionic emission and carrier drift-diffusion is derived to simulate the electrical transport through BST thin film capacitors. In the model the field-dependent permittivity is obtained from the derivative of the polarization distinguished with the traditional characterization. The simulated currents show the hysteresis. The influences of space charges and electrode materials on the current density-applied voltage characteristics have been studied. The simulation results suggest that the current densities can be greatly influenced by the space charges at the cathode interface and the barrier height at the electrode/BST interface. It is expected that this work can provide some useful guidelines to the design and performance improvement of BST thin film capacitors and other BST thin film devices.

  7. Momentum and charge transport in non-relativistic holographic fluids from Ho\\v{r}ava gravity

    CERN Document Server

    Davison, Richard A; Janiszewski, Stefan; Kaminski, Matthias

    2016-01-01

    We study the linearized transport of transverse momentum and charge in a conjectured field theory dual to a black brane solution of Ho\\v{r}ava gravity with Lifshitz exponent $z=1$. As expected from general hydrodynamic reasoning, we find that both of these quantities are diffusive over distance and time scales larger than the inverse temperature. We compute the diffusion constants and conductivities of transverse momentum and charge, as well the ratio of shear viscosity to entropy density, and find that they differ from their relativistic counterparts. To derive these results, we propose how the holographic dictionary should be modified to deal with the multiple horizons and differing propagation speeds of bulk excitations in Ho\\v{r}ava gravity. When possible, as a check on our methods and results, we use the covariant Einstein-Aether formulation of Ho\\v{r}ava gravity, along with field redefinitions, to re-derive our results from a relativistic bulk theory.

  8. Improved charge transportation at PbS QDs/TiO2 interface for efficient PEC hydrogen generation.

    Science.gov (United States)

    Ikram, Ashi; Sahai, Sonal; Rai, Snigdha; Dass, Sahab; Shrivastav, Rohit; Satsangi, Vibha R

    2016-06-21

    The effect of lead sulfide (PbS) quantum dots (QDs) on the photoelectrochemical properties of TiO2 with a varied number of SILAR cycles has been investigated. The study has also highlighted physical processes including band alignment, charge recombination and transportation for a PbS QDs/TiO2 interface. The inclusion of PbS QDs underneath TiO2 thin film has significantly enhanced the PEC response due to a higher number of photogenerated charge carriers along with the efficient separation and facilitation of these carriers towards their respective electrodes. The uniqueness of the work lies in the high stability of the system as PbS QDs lie beneath the TiO2 thin film, compared to the commonly used QDs sensitization over metal oxide, along with a good photoresponse.

  9. Multi-walled carbon nanotubes act as charge transport channel to boost the efficiency of hole transport material free perovskite solar cells

    Science.gov (United States)

    Cheng, Nian; Liu, Pei; Qi, Fei; Xiao, Yuqin; Yu, Wenjing; Yu, Zhenhua; Liu, Wei; Guo, Shi-Shang; Zhao, Xing-Zhong

    2016-11-01

    The two-step spin coating process produces rough perovskite surfaces in ambient condition with high humidity, which are unfavorable for the contact between the perovskite film and the low temperature carbon electrode. To tackle this problem, multi-walled carbon nanotubes (MWCNTs) are embedded into the perovskite layer. The MWCNTs can act as charge transport high way between individual perovskite nanoparticles and facilitate the collection of the photo-generated holes by the carbon electrode. Longer carrier lifetime is confirmed in the perovskite solar cells with addition of MWCNTs using open circuit voltage decay measurement. Under optimized concentration of MWCNT, average power conversion efficiency of 11.6% is obtained in hole transport material free perovskite solar cells, which is boosted by ∼15% compared to solar cells without MWCNT.

  10. Analysis of Blockade in Charge Transport Across Polymeric Heterojunctions as a Function of Thermal Annealing: A Different Perspective

    Science.gov (United States)

    Rathi, Sonika; Chauhan, Gayatri; Gupta, Saral K.; Srivastava, Ritu; Singh, Amarjeet

    2017-02-01

    A blend of poly(3-hexylthiophene-2,5diyl) (P3HT) and [6,6]-phenyl C61 butyric acid methyl ester (PCBM) is popularly used as an active medium in polymeric solar devices. According to the most recent understanding, the blend is a three-phase system contrary to its earlier understanding of two-phase bicontinuous network. We have synthesized a P3HT-PCBM based layered heterostructure system by spin coating and thermal vacuum evaporations. Current density ( J) was measured as a function of applied electric field ( E) across the system bound between two metal electrodes. J- E relations were analyzed into the backdrop of space charge limited current model and Schottky model. The later was used to predict dc-dielectric constants from the linear slopes of ln ( J) versus E 1/2. The curves were not monotonously linear, but observe a knee-bend separating into two linear segments for each curve. Thermal annealing from 40°C to 80°C was used as an activation tool for driving changes in the internal morphology via inter-diffusion of polymers and current measurements were performed at room temperature after each annealing. At the last stage of annealing the two linear slopes were highly distinct. The presence of sharp knee-bend results in approximately 20 times jump in dielectric constant as a function of electric field. Such high jumps in dielectric constant illustrate the potential for switching applications and charge storage. The high dielectric constants can be understood in terms of space charge polarization due to isolated domains which hindrance to charge transport. The high dielectric constants were confirmed by another experiment of capacitance measurements of a different set of similar samples. A study of thermal evolution of internal morphology was also carried out using x-ray diffraction and scanning electron microscopy techniques to correlate the morphological changes with the transport properties.

  11. Effect of five-membered ring and heteroatom substitution on charge transport properties of perylene discotic derivatives: A theoretical approach

    Science.gov (United States)

    Navarro, Amparo; Fernández-Liencres, M. Paz; Peña-Ruiz, Tomás; García, Gregorio; Granadino-Roldán, José M.; Fernández-Gómez, Manuel

    2016-08-01

    Density functional theory calculations were carried out to investigate the evolvement of charge transport properties of a set of new discotic systems as a function of ring and heteroatom (B, Si, S, and Se) substitution on the basic structure of perylene. The replacement of six-membered rings by five-membered rings in the reference compound has shown a prominent effect on the electron reorganization energy that decreases ˜0.2 eV from perylene to the new carbon five-membered ring derivative. Heteroatom substitution with boron also revealed to lower the LUMO energy level and increase the electron affinity, therefore lowering the electron injection barrier compared to perylene. Since the rate of the charge transfer between two molecules in columnar discotic systems is strongly dependent on the orientation of the stacked cores, the total energy and transfer integral of a dimer as a disc is rotated with respect to the other along the stacking axis have been predicted. Aimed at obtaining a more realistic approach to the bulk structure, the molecular geometry of clusters made up of five discs was fully optimized, and charge transfer rate and mobilities were estimated for charge transport along a one dimensional pathway. Heteroatom substitution with selenium yields electron transfer integral values ˜0.3 eV with a relative disc orientation of 25°, which is the preferred angle according to the dimer energy profile. All the results indicate that the tetraselenium-substituted derivative, not synthetized so far, could be a promising candidate among those studied in this work for the fabrication of n-type semiconductors based on columnar discotic liquid crystals materials.

  12. Sucrose- and H-dependent charge movements associated with the gating of sucrose transporter ZmSUT1.

    Directory of Open Access Journals (Sweden)

    Armando Carpaneto

    Full Text Available BACKGROUND: In contrast to man the majority of higher plants use sucrose as mobile carbohydrate. Accordingly proton-driven sucrose transporters are crucial for cell-to-cell and long-distance distribution within the plant body. Generally very negative plant membrane potentials and the ability to accumulate sucrose quantities of more than 1 M document that plants must have evolved transporters with unique structural and functional features. METHODOLOGY/PRINCIPAL FINDINGS: To unravel the functional properties of one specific high capacity plasma membrane sucrose transporter in detail, we expressed the sucrose/H(+ co-transporter from maize ZmSUT1 in Xenopus oocytes. Application of sucrose in an acidic pH environment elicited inward proton currents. Interestingly the sucrose-dependent H(+ transport was associated with a decrease in membrane capacitance (C(m. In addition to sucrose C(m was modulated by the membrane potential and external protons. In order to explore the molecular mechanism underlying these C(m changes, presteady-state currents (I(pre of ZmSUT1 transport were analyzed. Decay of I(pre could be best fitted by double exponentials. When plotted against the voltage the charge Q, associated to I(pre, was dependent on sucrose and protons. The mathematical derivative of the charge Q versus voltage was well in line with the observed C(m changes. Based on these parameters a turnover rate of 500 molecules sucrose/s was calculated. In contrast to gating currents of voltage dependent-potassium channels the analysis of ZmSUT1-derived presteady-state currents in the absence of sucrose (I =  Q/τ was sufficient to predict ZmSUT1 transport-associated currents. CONCLUSIONS: Taken together our results indicate that in the absence of sucrose, 'trapped' protons move back and forth between an outer and an inner site within the transmembrane domains of ZmSUT1. This movement of protons in the electric field of the membrane gives rise to the presteady

  13. Intrinsic Charge Transport across Phase Transitions in Hybrid Organo-Inorganic Perovskites.

    Science.gov (United States)

    Yi, Hee Taek; Wu, Xiaoxi; Zhu, Xiaoyang; Podzorov, Vitaly

    2016-08-01

    Hall effect measurements in CH3 NH3 PbBr3 single crystals reveal that the charge-carrier mobility follows an inverse-temperature power-law dependence, μ ∝ T(-) (γ) , with the power exponent γ = 1.4 ± 0.1 in the cubic phase, indicating an acoustic-phonon-dominated carrier scattering, and γ = 0.5 ± 0.1 in the tetragonal phase, suggesting another dominant mechanism, such as a piezoelectric or space-charge scattering.

  14. Separating spin and charge transport in single-wall carbon nanotubes

    NARCIS (Netherlands)

    Tombros, N; van der Molen, SJ; van Wees, BJ

    2006-01-01

    We demonstrate spin injection and detection in single wall carbon nanotubes using a four-terminal nonlocal geometry. This measurement geometry completely separates the charge and spin circuits. Hence all spurious magnetoresistance effects are eliminated and the measured signal is due to spin accumul

  15. Electric field confinement effect on charge transport in organic field-effect transistors

    NARCIS (Netherlands)

    Li, X.; Kadashchuk, A.; Fishchuk, I.I.; Smaal, W.T.T.; Gelinck, G.H.; Broer, D.J.; Genoe, J.; Heremans, P.; Bässler, H.

    2012-01-01

    While it is known that the charge-carrier mobility in organic semiconductors is only weakly dependent on the electric field at low fields, the experimental mobility in organic field-effect transistors using silylethynyl-substituted pentacene is found to be surprisingly field dependent at low source-

  16. Coexistence of metallic and nonmetallic charge transport in PrBa2Cu3O7

    Science.gov (United States)

    Lee, Mark; Suzuki, Y.; Geballe, T. H.

    1995-06-01

    Magnetotransport measurements on highly oriented thin films of PrBa2Cu3O7 demonstrate a unique coexistence of nonmetallic hopping conduction with metallic Boltzmann transport. At high temperature (T>10 K) hopping transport dominates, but when the inelastic conduction freezes out at low temperature, metallic behavior can be distinguished. The hopping conduction is assigned to the CuO2 planes, while the Boltzmann transport arises from the CuO chain structure, in agreement with recent electronic-structure calculations.

  17. Charge dependence of neoclassical and turbulent transport of light impurities on MAST

    CERN Document Server

    Henderson, S S; Casson, F J; Dickinson, D; O'Mullane, M; Patel, A; Roach, C M; Summers, H P; Tanabe, H; Valovic, M

    2015-01-01

    Carbon and nitrogen impurity transport coefficients are determined from gas puff experiments carried out during repeat L-mode discharges on the Mega-Amp Spherical Tokamak (MAST) and compared against a previous analysis of helium impurity transport on MAST. The impurity density profiles are measured on the low-field side of the plasma, therefore this paper focuses on light impurities where the impact of poloidal asymmetries on impurity transport is predicted to be negligible. A weak screening of carbon and nitrogen is found in the plasma core, whereas the helium density profile is peaked over the entire plasma radius.

  18. Optical conductivity and optical effective mass in a high-mobility organic semiconductor: Implications for the nature of charge transport

    KAUST Repository

    Li, Yuan

    2014-12-03

    We present a multiscale modeling of the infrared optical properties of the rubrene crystal. The results are in very good agreement with the experimental data that point to nonmonotonic features in the optical conductivity spectrum and small optical effective masses. We find that, in the static-disorder approximation, the nonlocal electron-phonon interactions stemming from low-frequency lattice vibrations can decrease the optical effective masses and lead to lighter quasiparticles. On the other hand, the charge-transport and infrared optical properties of the rubrene crystal at room temperature are demonstrated to be governed by localized carriers driven by inherent thermal disorders. Our findings underline that the presence of apparently light carriers in high-mobility organic semiconductors does not necessarily imply bandlike transport.

  19. Elastic, charge transfer, and related transport cross sections for proton impact of atomic hydrogen for astrophysical and laboratory plasma modeling

    Science.gov (United States)

    Schultz, D. R.; Ovchinnikov, S. Yu; Stancil, P. C.; Zaman, T.

    2016-04-01

    Updating and extending previous work (Krstić and Schultz 1999 J. Phys. B: At. Mol. Opt. Phys. 32 3458 and other references) comprehensive calculations were performed for elastic scattering and charge transfer in proton—atomic hydrogen collisions. The results, obtained for 1301 collision energies in the center-of-mass energy range of 10-4-104 eV, are provided for integral and differential cross sections relevant to transport modeling in astrophysical and other plasma environments, and are made available through a website. Use of the data is demonstrated through a Monte Carlo transport simulation of solar wind proton propagation through atomic hydrogen gas representing a simple model of the solar wind interaction with heliospheric neutrals.

  20. A New Poisson-Nernst-Planck Model with Ion-Water Interactions for Charge Transport in Ion Channels.

    Science.gov (United States)

    Chen, Duan

    2016-08-01

    In this work, we propose a new Poisson-Nernst-Planck (PNP) model with ion-water interactions for biological charge transport in ion channels. Due to narrow geometries of these membrane proteins, ion-water interaction is critical for both dielectric property of water molecules in channel pore and transport dynamics of mobile ions. We model the ion-water interaction energy based on realistic experimental observations in an efficient mean-field approach. Variation of a total energy functional of the biological system yields a new PNP-type continuum model. Numerical simulations show that the proposed model with ion-water interaction energy has the new features that quantitatively describe dielectric properties of water molecules in narrow pores and are possible to model the selectivity of some ion channels.

  1. Different effects of grain boundary scattering on charge and heat transport in polycrystalline platinum and gold nanofilms

    Institute of Scientific and Technical Information of China (English)

    Ma Wei-Gang; Wang Hai-Dong; Zhang Xing; Takahashi Koji

    2009-01-01

    The in-plane electrical and thermal conductivities of several polycrystalline platinum and gold nanofilms with different thicknesses are measured in a temperature range between the boiling point of liquid nitrogen (77 K) and room temperature by using the direct current heating method. The result shows that both the electrical and thermal conductivities of the nanofilms reduce greatly compared with their corresponding bulk values. However, the electrical conductivity drop is considerably greater than the thermal conductivity drop, which indicates that the influence of the internal grain boundary on heat transport is different from that of charge transport, hence leading to the violation of the Wiedemann-Franz law. We build an electron relaxation model based on Matthieseen's rule to analyse the thermal conductivity and employ the Mayadas & Shatzkes theory to analyse the electrical conductivity. Moreover, a modified Wiedemann-Franz law is provided in this paper, the obtained results from which are in good agreement with the experimental data.

  2. Curl flux, coherence, and population landscape of molecular systems: Nonequilibrium quantum steady state, energy (charge) transport, and thermodynamics

    CERN Document Server

    Zhang, Zhedong

    2015-01-01

    We established a theoretical framework in terms of the curl flux, population landscape, and coherence for non-equilibrium quantum systems at steady state, through exploring the energy and charge transport in molecular processes. The curl quantum flux plays the key role in determining transport properties and the system reaches equilibrium when flux vanishes. The novel curl quantum flux reflects the degree of non-equilibriumness and the time-irreversibility. We found an analytical expression for the quantum flux and its relationship to the environmental pumping (non-equilibriumness quantified by the voltage away from the equilibrium) and the quantum tunneling. Furthermore, we investigated another quantum signature, the coherence, quantitatively measured by the non-zero off diagonal element of the density matrix. Besides the environment-assistance which can give dramatic enhancement of coherence and quantum flux with high voltage at a fixed tunneling strength, the quantum flux is promoted by the coherence in th...

  3. Impact of metal electrode on charge transport behavior of metal-Gd{sub 2}O{sub 3} systems

    Energy Technology Data Exchange (ETDEWEB)

    Wasiq, M.F., E-mail: wasiq77@yahoo.com [Department of Physics, BahauddinZakariya University, Multan 60800 (Pakistan); Nadeem, M.Y. [Department of Physics, BahauddinZakariya University, Multan 60800 (Pakistan); Mahmood, Khalid [Department of Physics, GC University Faisalabad, 68000 (Pakistan); Warsi, Muhammad Farooq [Department of Chemistry, The Islamia University of Bahawalpur, Bahawalpur 63100 (Pakistan); Khan, Muhammad Azhar, E-mail: azhar.khan@iub.edu.pk [Department of Physics, The Islamia University of Bahawalpur, Bahawalpur 63100 (Pakistan)

    2015-11-05

    In this paper, we have grown an 80 nm thick Gd{sub 2}O{sub 3} thin film by electron beam evaporation on glass substrate and fabricated different metal (Al, Cu, Cr and Au) electrodes on grown sample under same condition. To investigate the charge transport mechanism in these metal-semiconductor systems, the electrical conductivities and current–voltage (I–V) measurements have been measured over temperature range of 250–400 K. We have found that Mott variable range hopping (VRH) is responsible for conduction behavior in all systems for entire temperature range. A strong correlation between transport properties and metal work function has been observed. A space charge model successfully explained the decreasing trend of conductivity with increasing the metal work function. The conductivity decreased from 2.9 × 10{sup −5} to 1.8 × 10{sup −11} S/cm as the metal work function increased from 4 to 5.1 eV for Al to Au metals respectively. The ideality factor also increased from 1.67 to 2.2 with metal work function from Al to Au metal. The observed result can be explained as; high work function metal forms higher depletion layer as compared to metal having low work function, which compensate the empty sites available for hopping and consequently decreased the hopping conductivity. - Graphical abstract: Different metal electrodes (Al, Cu, Cr and Au) were fabricated on 80 nm Gd{sub 2}O{sub 3} thin film by electron beam evaporation and found that Mott VRH is responsible for conduction behavior in all systems for entire temperature range. We also observed a strong correlation between transport properties and metal work function has been observed. - Highlights: • Charge transport mechanism in metal-Gd{sub 2}O{sub 3}-metal systems in the temperature range 290–380 K. • Al, Cu, Cr and Au metal electrodes were fabricated on 80 nm Gd{sub 2}O{sub 3} thin film by E.B evaporation. • Mott VRH is responsible for conduction behavior in all systems for entire temperature

  4. Electronic structure and microscopic charge-transport properties of a new-type diketopyrrolopyrrole-based material.

    Science.gov (United States)

    Huang, Jin-Dou; Li, Wen-Liang; Wen, Shu-Hao; Dong, Bin

    2015-04-15

    Recently, diketopyrrolopyrrole (DPP)-based materials have attracted much interest due to their promising performance as a subunit in organic field effect transistors. Using density functional theory and charge-transport models, we investigated the electronic structure and microscopic charge transport properties of the cyanated bithiophene-functionalized DPP molecule (compound 1). First, we analyzed in detail the partition of the total relaxation (polaron) energy into the contributions from each vibrational mode and the influence of bond-parameter variations on the local electron-vibration coupling of compound 1, which well explains the effects of different functional groups on internal reorganization energy (λ). Then, we investigated the structural and electronic properties of compound 1 in its isolated molecular state and in the solid state form, and further simulated the angular resolution anisotropic mobility for both electron- and hole-transport using two different simulation methods: (i) the mobility orientation function proposed in our previous studies (method 1); and (ii) the master equation approach (method 2). The calculated electron-transfer mobility (0.00003-0.784 cm(2) V(-1) s(-1) from method 1 and 0.02-2.26 cm(2) V(-1) s(-1) from method 2) matched reasonably with the experimentally reported value (0.07-0.55 cm(2) V(-1) s(-1) ). To the best of our knowledge, this is the first time that the transport parameters of compound 1 were calculated in the context of band model and hopping models, and both calculation results suggest that the intrinsic hole mobility is higher than the corresponding intrinsic electron mobility. Our calculation results here will be instructive to further explore the potential of other higher DPP-containing quinoidal small molecules.

  5. Charge States of Solar Cosmic Rays and Constraints on Acceleration Times and Transport within the Corona

    Science.gov (United States)

    Ruffolo, David

    1997-04-01

    We examine effects on the charge states of solar cosmic ray ions due to shock heating or stripping at suprathermal ion velocities. Recent measurements of the mean charges of various elements after the gradual solar flares of 1992 Oct 30 and 1992 Nov 2 allow one to place limits on the product of the electron density times the acceleration or coronal residence time experienced by the escaping ions. In particular, any residence in coronal loops must be for bird cage model) in which escaping ions travel to distant solar longitudes within coronal loops. The results do not contradict models of distributed shock acceleration of energetic ions from coronal plasma at various solar longitudes, followed by prompt injection into the interplanetary medium.

  6. Suprathermal Electrons in the Solar Corona: Can Nonlocal Transport Explain Heliospheric Charge States?

    CERN Document Server

    Cranmer, Steven R

    2014-01-01

    There have been several ideas proposed to explain how the Sun's corona is heated and how the solar wind is accelerated. Some models assume that open magnetic field lines are heated by Alfven waves driven by photospheric motions and dissipated after undergoing a turbulent cascade. Other models posit that much of the solar wind's mass and energy is injected via magnetic reconnection from closed coronal loops. The latter idea is motivated by observations of reconnecting jets and also by similarities of ion composition between closed loops and the slow wind. Wave/turbulence models have also succeeded in reproducing observed trends in ion composition signatures versus wind speed. However, the absolute values of the charge-state ratios predicted by those models tended to be too low in comparison with observations. This letter refines these predictions by taking better account of weak Coulomb collisions for coronal electrons, whose thermodynamic properties determine the ion charge states in the low corona. A perturb...

  7. A numerical model for charge transport and energy conversion of perovskite solar cells.

    Science.gov (United States)

    Zhou, Yecheng; Gray-Weale, Angus

    2016-02-14

    Based on the continuity equations and Poisson's equation, we developed a numerical model for perovskite solar cells. Due to different working mechanisms, the model for perovskite solar cells differs from that of silicon solar cells and Dye Sensitized Solar Cells. The output voltage and current are calculated differently, and in a manner suited in particular to perovskite organohalides. We report a test of our equations against experiment with good agreement. Using this numerical model, it was found that performances of solar cells increase with charge carrier's lifetimes, mobilities and diffusion lengths. The open circuit voltage (Voc) of a solar cell is dependent on light intensities, and charge carrier lifetimes. Diffusion length and light intensity determine the saturated current (Jsc). Additionally, three possible guidelines for the design and fabrication of perovskite solar cells are suggested by our calculations. Lastly, we argue that concentrator perovskite solar cells are promising.

  8. Quantum-Mechanical Contributions to Numerical Simulations of Charged Particle Transport at the DNA Scale

    Science.gov (United States)

    Champion, Christophe; Galassi, Mariel E.; Weck, Philippe F.; Fojón, Omar; Hanssen, Jocelyn; Rivarola, Roberto D.

    Two quantum mechanical models (CB1 and CDW-EIS) are here presented to provide accurate multiple differential and total cross sections for describing the two most important ionizing processes, namely, ionization and capture induced by heavy charged particles in targets of biological interest. Water and DNA bases are then successively investigated by reporting in particular a detailed study of the influence of the target description on the cross section calculations.

  9. Molecular structure of the discotic liquid crystalline phase of hexa-peri-hexabenzocoronene/oligothiophene hybrid and their charge transport properties

    Energy Technology Data Exchange (ETDEWEB)

    Bag, Saientan; Maingi, Vishal; Maiti, Prabal K., E-mail: maiti@physics.iisc.ernet.in [Department of Physics, Center for Condensed Matter Theory, Indian Institute of Science, Bangalore 560012 (India); Yelk, Joe; Glaser, Matthew A.; Clark, Noel A. [Department of Physics, University of Colorado, Boulder, Colorado 80309 (United States); Walba, David M. [Department of Chemistry and Biochemistry, University of Colorado, Boulder, Colorado 80309 (United States)

    2015-10-14

    Using atomistic molecular dynamics simulation, we study the discotic columnar liquid crystalline (LC) phases formed by a new organic compound having hexa-peri-Hexabenzocoronene (HBC) core with six pendant oligothiophene units recently synthesized by Nan Hu et al. [Adv. Mater. 26, 2066 (2014)]. This HBC core based LC phase was shown to have electric field responsive behavior and has important applications in organic electronics. Our simulation results confirm the hexagonal arrangement of columnar LC phase with a lattice spacing consistent with that obtained from small angle X-ray diffraction data. We have also calculated various positional and orientational correlation functions to characterize the ordering of the molecules in the columnar arrangement. The molecules in a column are arranged with an average twist of 25° having an average inter-molecular separation of ∼5 Å. Interestingly, we find an overall tilt angle of 43° between the columnar axis and HBC core. We also simulate the charge transport through this columnar phase and report the numerical value of charge carrier mobility for this liquid crystal phase. The charge carrier mobility is strongly influenced by the twist angle and average spacing of the molecules in the column.

  10. Observation of charge transport through CdSe/ZnS quantum dots in a single-electron transistor structure

    Science.gov (United States)

    Kobo, Masanori; Yamamoto, Makoto; Ishii, Hisao; Noguchi, Yutaka

    2016-10-01

    We fabricated single-electron transistors (SETs) having CdSe/ZnS core-shell-type quantum dots (CdSe/ZnS-QDs) as a Coulomb island using a wet chemistry technique. The CdSe/ZnS-QDs were deposited onto Au electrodes with or without the assistance of a self-assembled monolayer of octane(di)thiols. The CdSe/ZnS-QDs were adsorbed onto the Au electrodes even without the interlayer of thiol molecules depending on the concentration of the CdSe/ZnS-QD solution. The electron-transport characteristics through the CdSe/ZnS-QDs were examined in an SET structure at 13 K. Coulomb blockade behavior with typical gate voltage dependence was clearly observed. The estimated charge addition energies of a CdSe/ZnS-QD ranged from 70 to 280 meV. Moreover, additional structures, including negative differential conductance, appeared in the stability diagram in the source-drain bias region beyond 100 mV; these structures are specific to single-charge transport through the discrete energy levels in the Coulomb island.

  11. Solute transport model for trace organic neutral and charged compounds through nanofiltration and reverse osmosis membranes.

    Science.gov (United States)

    Kim, Tae-Uk; Drewes, Jörg E; Scott Summers, R; Amy, Gary L

    2007-09-01

    Rejection of trace organic compounds, including disinfection by-products (DBPs) and pharmaceutical active compounds (PhACs), by high-pressure membranes has become a focus of public interest internationally in both drinking water treatment and wastewater reclamation/reuse. The ability to simulate, or even predict, the rejection of these compounds by high-pressure membranes, encompassing nanofiltration (NF) and reverse osmosis (RO), will improve process economics and expand membrane applications. The objective of this research is to develop a membrane transport model to account for diffusive and convective contributions to solute transport and rejection. After completion of cross-flow tests and diffusion cell tests with target compounds, modeling efforts were performed in accordance with a non-equilibrium thermodynamic transport equation. Comparing the percentages of convection and diffusion contributions to transport, convection is dominant for most compounds, but diffusion is important for more hydrophobic non-polar compounds. Convection is also more dominant for looser membranes (i.e., NF). In addition, higher initial compound concentrations and greater J(0)/k ratios contribute to solute fluxes more dominated by convection. Given the treatment objective of compound rejection, compound transport and rejection trends are inversely related.

  12. Charge transport in carbon nanotubes based materials: a Kubo-Greenwood computational approach

    Science.gov (United States)

    Ishii, Hiroyuki; Triozon, François; Kobayashi, Nobuhiko; Hirose, Kenji; Roche, Stephan

    2009-05-01

    In this contribution, we present a numerical study of quantum transport in carbon nanotubes based materials. After a brief presentation of the computational approach used to investigate the transport coefficient (Kubo method), the scaling properties of quantum conductance in ballistic regime as well as in the diffusive regimes are illustrated. The impact of elastic (impurities) and dynamical disorders (phonon vibrations) are analyzed separately, with the extraction of main transport length scales (mean free path and localization length), as well as the temperature dependence of the nanotube resistance. The results are found in very good agreement with both analytical results and experimental data, demonstrating the predictability efficiency of our computational strategy. To cite this article: H. Ishii et al., C. R. Physique 10 (2009).

  13. Understanding the charge transport and polarities in organic donor-acceptor mixed-stack crystals: molecular insights from the super-exchange couplings.

    Science.gov (United States)

    Geng, Hua; Zheng, Xiaoyan; Shuai, Zhigang; Zhu, Lingyun; Yi, Yuanping

    2015-02-25

    Charge transport and polarity in organic D-A mixed-stack crystals are examined in terms of super-exchange electronic couplings. When the super-exchange coupling is dominated by the interaction between donor HOMO and acceptor LUMO, ambipolar transport is achieved. Otherwise, involvement of other bridge orbitals can lead to unbalanced, even to unipolar transport in a special case that the HOMO-LUMO interaction vanishes.

  14. Enabling two-phase microfluidic thermal transport systems using a novel thermal-flux degassing and fluid charging approach

    Science.gov (United States)

    Singh Dhillon, Navdeep; Pisano, Albert P.

    2014-03-01

    A novel two-port thermal-flux method has been proposed and demonstrated for degassing and charging two-phase microfluidic thermal transport systems with a degassed working fluid. In microscale heat pipes and loop heat pipes (mLHPs), small device volumes and large capillary forces associated with smaller feature sizes render conventional vacuum pump-based degassing methods quite impractical. Instead, we employ a thermally generated pressure differential to purge non-condensable gases from these devices before charging them with a degassed working fluid in a two-step process. Based on the results of preliminary experiments studying the effectiveness and reliability of three different high temperature-compatible device packaging approaches, an optimized compression packaging technique was developed to degas and charge a mLHP device using the thermal-flux method. An induction heating-based noninvasive hermetic sealing approach for permanently sealing the degassed and charged mLHP devices has also been proposed. To demonstrate the efficacy of this approach, induction heating experiments were performed to noninvasively seal 1 mm square silicon fill-hole samples with donut-shaped solder preforms. The results show that the minimum hole sealing induction heating time is heat flux limited and can be estimated using a lumped capacitance thermal model. However, further continued heating of the solder uncovers the hole due to surface tension-induced contact line dynamics of the molten solder. It was found that an optimum mass of the solder preform is required to ensure a wide enough induction-heating time window for successful sealing of a fill-hole.

  15. Spin and charge transport in a gated two dimensional electron gas

    NARCIS (Netherlands)

    Lerescu, Alexandru Ionut

    2007-01-01

    The work presented in this thesis is centered around the idea of how one can inject, transport and detect the electron's spin in a two dimensional electron gas (a semiconductor heterostructure). Metal based spintronic devices have been established to be the easy way to implement spintronic concepts

  16. Evidence of intrinsic ambipolar charge transport in a high band gap organic semiconductor

    OpenAIRE

    Moreno, César; Pfattner, Raphael; Mas-Torrent, Marta; Puigdollers, Joaquim; Bromley, Stefan T.; Rovira, Concepció; Veciana, Jaume; Alcubilla, Ramón

    2012-01-01

    Theoretical and experimental investigations combining in situ Kelvin probe microscopy (KPM) and macroscopic electrical studies are employed to explore the intrinsic transport in dithiophene-tetrathiafulvalene (DT-TTF) single crystal organic field-effect transistors. Our work demonstrates that ambipolar behavior is not restricted only to materials possessing a high electron affinity and thus may be a more general phenomenon. Peer Reviewed

  17. Charge transport calculations of organic semiconductors by the time-dependent wave-packet diffusion method

    Science.gov (United States)

    Ishii, Hiroyuki; Kobayashi, Nobuhiko; Hirose, Kenji

    2012-02-01

    Organic materials form crystals by relatively weak Van der Waals attraction between molecules, and thus differ fundamentally from covalently bonded semiconductors. Carriers in the organic semiconductors induce the drastic lattice deformation, which is called as polaron state. The polaron effect on the transport is a serious problem. Exactly what conduction mechanism applies to organic semiconductors has not been established. Therefore, we have investigated the transport properties using the Time-Dependent Wave-Packet Diffusion (TD-WPD) method [1]. To consider the polaron effect on the transport, in the methodology, we combine the wave-packet dynamics based on the quantum mechanics theory with the molecular dynamics. As the results, we can describe the electron motion modified by (electron-phonon mediated) time-dependent structural change. We investigate the transport property from an atomistic viewpoint and evaluate the mobility of organic semiconductors. We clarify the temperature dependence of mobility from the thermal activated behavior to the power law behavior. I will talk about these results in my presentation. [1] H. Ishii, N. Kobayashi, K. Hirose, Phys. Rev. B, 82 085435 (2010).

  18. Photoinduced interfacial electron transfer and lateral charge transport in molecular donor-acceptor photovoltaic systems.

    Science.gov (United States)

    Punzi, Angela; Brauer, Jan C; Marchioro, Arianna; Ghadiri, Elham; de Jonghe, Jelissa; Moser, Jacques E

    2011-01-01

    Nanostructured liquid/solid and solid/solid bulk heterojunctions designed for the conversion of solar energy offer ideal models for the investigation of light-induced ET dynamics at surfaces. Despite significant study of processes leading to charge generation in third-generation solar cells, a conclusive picture of the photophysics of these photovoltaic converters is still missing. More specifically searched is the link between the molecular structure of the interface and the kinetics of surface photoredox reactions. Fundamental scientific issues in this field are addressed by the research project undertaken in the frame of the NCCR MUST endeavor, an outline of which is given here.

  19. Artificial immune system and sheep flock algorithms for two-stage fixed-charge transportation problem

    DEFF Research Database (Denmark)

    Kannan, Devika; Govindan, Kannan; Soleimani, Hamed

    2014-01-01

    In this paper, we cope with a two-stage distribution planning problem of supply chain regarding fixed charges. The focus of the paper is on developing efficient solution methodologies of the selected NP-hard problem. Based on computational limitations, common exact and approximation solution...... to achieve better solutions in comparison to earlier approaches. The evaluations are set up based on two phases; first, comparing performances of two proposed algorithms with two previous studies with the same data (two previously proposed genetic algorithm and ant colony optimization methods) and second...

  20. Charge transport in thin metallic films; Ladungstransport in duennen metallischen Filmen

    Energy Technology Data Exchange (ETDEWEB)

    Bannani, A.

    2007-09-06

    In this work, the different microscopic contributions to the macroscopic resistivity in an electric conductor were analysed on the nanometer scale. It was distinguished whether the transport of electrons occurs parallel or perpendicular to the surface. To analyse the electronic transport parallel to the surface, Scanning Tunneling Potentiometry was performed. This method allows to resolve the local microscopic contributions to the resistivity and to isolate their contribution from the global electric resistivity. As electric conductor, thin epitaxial bismuth and silver films with a thickness of up to 20 monolayers grown on a silicon single crystal were analysed. The microscopic contributions to the electric resistivity in the epitaxial regions of the film were dominated by electron-phonon scattering. It turned out that scattering of the electrons at substrate steps and at grain boundaries within the metal film contribute to the resistivity as well. A specific step and grain boundary resistivity was determined. For an additional system, the conducting Si(111)-{radical}3 x {radical}3-Ag surface reconstruction, the electric resistivity was dominated by scattering of the electrons at atomic substrate steps and domain boundaries. For the analysis of the electronic transport perpendicular to the surface, Ballistic Electron Emission Microscopy (BEEM) was applied. It could be shown that bismuth on a (100) oriented silicon single crystal substrate is a well suited system for BEEM experiments. This method was used to study the ballistic transport of electrons through the organic molecules C{sub 60} and PTCDA, deposited onto the bismuth film. Specific pathways for the ballistic transport of electrons could be identified. The contribution in the BEEM current could be attributed to the LUMO+1 state for both molecules. Individual C{sub 60} molecules could be identified; they exhibit a transmission for the ballistic electrons which is almost as high as for the bare bismuth

  1. Charge Density Analysis and Transport Properties of TTF Based Molecular Nanowires: A DFT Approach

    Directory of Open Access Journals (Sweden)

    Karuppannan Selvaraju

    2015-01-01

    Full Text Available The present study has been performed to understand the charge density distribution and the electrical characteristics of Au and thiol substituted tetrathiafulvalene (TTF based molecular nanowire. A quantum chemical calculation has been carried out using DFT method (B3LYP with the LANL2DZ basis set under various applied electric fields (EFs. The bond topological analysis characterizes the terminal Au–S and S–C bonds as well as all the bonds of central TTF unit of the molecule. The variation of electron density and Laplacian of electron density at the bond critical point of bonds for zero and different applied fields reveal the electron density distribution of the molecule. The molecular conformation, the variation of atomic charges and energy density distribution of the molecule have been analyzed for the various levels of applied EFs. The HOMO-LUMO gap calculated from quantum chemical calculations has been compared with the value calculated from the density of states. The variation of dipole moment due to the polarization effect and the I-V characteristics of the molecule for the various applied EFs have been well discussed.

  2. Studies of charge transport in DNA films using the time-of-flight (TOF) technique

    Science.gov (United States)

    Yaney, Perry P.; Gorman, Timothy; Ouchen, Fahima; Grote, James G.

    2011-09-01

    Measurements were carried out on salmon DNA-based films, including as-received DNA (molecular weight, MW>2000 kDa) without and with hexacetyltrimethl-ammonium chloride (CTMA) surfactant, and sonicated DNA of MW~200 kDa with CTMA. The test specimens were spin-coated or drop-cast films on ITO-coated quartz slides with a gold charge-collecting electrode. To protect the films from atmospheric influences, the TOF devices were coated with a 200-400 nm polyurethane passivation layer. A quadrupled 20 ns, pulsed Nd:YAG laser with output at 266 nm was used for charge injection. The room temperature photoconductive transients were dispersive to varying degrees with hole mobilities in DNA materials films ranging between 2E-5 to 6E-3 cm2/Vs for fields ranging from 8 to 58 kV/cm. Only hole response was observed in DNA. The dispersive data were analyzed using a simple, quasi-empirical equation for the photocurrent transient data.

  3. Charge transport and glassy dynamics of poly(ethylene oxide)-based single-ion conductors under geometrical confinement

    Science.gov (United States)

    Runt, James; Iacob, Ciprian

    2015-03-01

    Segmental and local dynamics as well as charge transport are investigated in a series of poly(ethylene oxide)-based single-ion conductors (ionomers) with varying counterions (Li +, Na +) confined in uni-directional nanoporous silica membranes. The dynamics are explored over a wide frequency and temperature range by broadband dielectric relaxation spectroscopy. Slowing of segmental dynamics and a decrease in dc conductivity (strongly coupled with segmental relaxation) of the confined ionomers are associated with surface effects - resulting from interfacial hydrogen bonding between the host nanoporous silica membrane and the guest ionomers. These effects are significantly reduced or eliminated upon pore surface modification through silanization. The primary transport properties for the confined ionomers decrease by about one decade compared to the bulk ionomer. A model assuming reduced mobility of an adsorbed layer at the pore wall/ionomer interface is shown to provide a quantitative explanation for the decrease in effective transport quantities in non-silanized porous silica membranes. Additionally, the effect of confinement on ion aggregation in ionomers by using X-ray scattering will also be discussed. Supported by the National Science Foundation, Polymers Program.

  4. Simulation of Temperature-Dependent Charge Transport in Organic Semiconductors with Various Degrees of Disorder.

    Science.gov (United States)

    Heck, Alexander; Kranz, Julian J; Elstner, Marcus

    2016-07-12

    Different trends in the temperature dependence of the mobility can be observed in organic semiconductors, which constitutes a serious challenge for theoretical approaches. In this work, we apply an atomistic bottom-up simulation for the calculation of temperature-dependent mobilities of a broad selection of materials, ranging from single crystal to amorphous solid. We evaluate how well the method is able to distinguish temperature dependences of different materials and how the findings relate to experimental observations. The applied method is able to cover the full range of temperature dependencies from activated transport in amorphous materials to band-like transport in crystals. In well-characterized materials, we find good agreement with the experiment and a band-like temperature dependence. In less-ordered materials, we find discrepancies from the experiment that indicated that experimentally studied materials possess a higher degree of disorder than do the simulated defect-free morphologies.

  5. Charge carriers and excitons transport in an organic solar cell-theory and simulation

    Science.gov (United States)

    Shahini, Ali.; Abbasian, Karim.

    2012-08-01

    An organic solar cell model is developed that consists of both excitonic and classical bipolar aspects of solar cells. In order to achieve this goal, the photon recycling term is imported into the equations to connect the Shockley-Queisser theory and the classical diode theory. This model for excitonic and classical bipolar solar cells can describe the combined transport and interaction of electrons, holes and excitons. For high mobilities this model reproduces the Shockley Queisser efficiency limit. We show how varying the respective mobilities of the different species changes the operation mode of the solar cell path between excitonic and bipolar. Then, the effect of conduction band offset on transport will be described in this paper. Finally, validity of reciprocity theorem between quantum efficiency and electroluminescence in this model will be discussed.

  6. Evidence of intrinsic ambipolar charge transport in a high band gap organic semiconductor

    OpenAIRE

    Moreno Sierra, César; Pfattner, Raphael; Mas-Torrent, Marta; Puigdollers-González, Joaquim; Bromley, Stefan T.; Rovira Angulo, Concepció; Veciana Miró, Jaume; Alcubilla-González, Ramón

    2012-01-01

    Theoretical and experimental investigations combining in situ Kelvin probe microscopy (KPM) and macroscopic electrical studies are employed to explore the intrinsic transport in dithiophene-tetrathiafulvalene (DT-TTF) single crystal organic field-effect transistors. Our work demonstrates that ambipolar behavior is not restricted only to materials possessing a high electron affinity and thus may be a more general phenomenon. © 2012 The Royal Society of Chemistry.

  7. Transition Metal-Oxide Free Perovskite Solar Cells Enabled by a New Organic Charge Transport Layer.

    Science.gov (United States)

    Chang, Sehoon; Han, Ggoch Ddeul; Weis, Jonathan G; Park, Hyoungwon; Hentz, Olivia; Zhao, Zhibo; Swager, Timothy M; Gradečak, Silvija

    2016-04-06

    Various electron and hole transport layers have been used to develop high-efficiency perovskite solar cells. To achieve low-temperature solution processing of perovskite solar cells, organic n-type materials are employed to replace the metal oxide electron transport layer (ETL). Although PCBM (phenyl-C61-butyric acid methyl ester) has been widely used for this application, its morphological instability in films (i.e., aggregation) is detrimental. Herein, we demonstrate the synthesis of a new fullerene derivative (isobenzofulvene-C60-epoxide, IBF-Ep) that serves as an electron transporting material for methylammonium mixed lead halide-based perovskite (CH3NH3PbI(3-x)Cl(x)) solar cells, both in the normal and inverted device configurations. We demonstrate that IBF-Ep has superior morphological stability compared to the conventional acceptor, PCBM. IBF-Ep provides higher photovoltaic device performance as compared to PCBM (6.9% vs 2.5% in the normal and 9.0% vs 5.3% in the inverted device configuration). Moreover, IBF-Ep devices show superior tolerance to high humidity (90%) in air. By reaching power conversion efficiencies up to 9.0% for the inverted devices with IBF-Ep as the ETL, we demonstrate the potential of this new material as an alternative to metal oxides for perovskite solar cells processed in air.

  8. Transport properties of a charged hot spot in an external electromagnetic field

    Energy Technology Data Exchange (ETDEWEB)

    Bondarenko, S., E-mail: sergeyb@ariel.ac.il; Komoshvili, K.; Prygarin, A.

    2016-06-15

    We investigate adiabatic expansion of a charged and rotating fluid element consisting of weakly interacting particles, which is initially perturbed by an external electromagnetic field. A framework for the perturbative calculation of the non-equilibrium distribution function of this fluid volume is considered and the distribution function is calculated to the first order in the perturbative expansion. This distribution function, which describes the evolution of the element with constant entropy, allows to calculate momentum flux tensor and viscosity coefficients of the expanding system. We show, that these viscosity coefficients depend on the initial angular velocity of the spot and on the strength of its initial perturbation by the external field. Obtained results are applied to the phenomenology of the viscosity to the entropy ratio calculated in lattice models.

  9. Transport properties of a charged drop in an external electromagnetic field

    CERN Document Server

    Bondarenko, S; Prygarin, A

    2015-01-01

    We investigate adiabatic expansion of a charged and rotating fireball consisting of weekly interacting particles, which is initially perturbed by an external electromagnetic field. A framework for the perturbative calculation of the non-equilibrium distribution function of the fireball is considered and the distribution function is calculated to the first order in the perturbative expansion. This distribution function, which describes the evolution of the droplet with constant entropy, allows to calculate momentum flux tensor and viscosity coefficients of the expanding system. We show, that these viscosity coefficients depend on the initial angular velocity of the fireball and on the strength of its initial perturbation by the external field. Obtained results are applied to the phenomenology of the viscosity to the entropy ratio calculated in lattice models.

  10. Charge photogeneration and transport in side-chain carbazole polymers and co-polymers

    KAUST Repository

    Li, Huawei

    2011-07-01

    The photoconductivity, hole mobility and charge photogeneration efficiency of a series of side-chain carbazole homopolymers and copolymers (with azo side-chains) have been investigated. Cyclic voltammetry measurement of frontier orbitals energies show that the HOMO energy is determined by the nature and the position of attachment of the linker between the main chain and the carbazole, the azo-moiety being not relevant in this respect. Hole mobility is not influenced by the HOMO energy but seems to depend on the degree of conformational mobility of the side-chains, reaching values of the order of 10-3cm2V-1s-1 in the best cases. The HOMO energy is instead extremely important when considering photogeneration efficiency, that can change by 10 orders of magnitude depending on the density of the carbazole side-chains in co-polymers and on the linker nature and attachment position. © 2011 Elsevier B.V. All rights reserved.

  11. Charge transport in bulk CH3NH3PbI3 perovskite

    Science.gov (United States)

    Slonopas, Andre; Foley, Benjamin J.; Choi, Joshua J.; Gupta, Mool C.

    2016-02-01

    The variation of leakage current and polarization hysteresis properties for bulk CH3NH3PbI3 perovskite was studied as a function of temperature to understand the reported hysteresis in photocurrent and the role of ferroelectricity. The leakage current decreased by two orders of magnitude when the temperature was lowered from 350 K to 100 K. The transitions in leakage current were observed at structural phase transition temperatures. The temperature dependence study allowed the identification of current conduction mechanism based on various models for ferroelectrics and insulating materials. Our results show that the leakage current is governed by the space charge limited conduction mechanism which should be considered in addition to ion conduction and ferroelectricity when analyzing current-voltage hysteresis for thin film and bulk materials. The Mott's variable range hopping model fits well to the experimental data indicating the charge conduction is through hopping mechanism from 300 K to 160 K and possibly tunneling below 160 K. The conclusions from polarization hysteresis study are: (1) the hysteresis loop shape is highly dependent upon frequency and show non-saturating behavior, an indicative of strong non-ferroelectric contributions such as resistive component. (2) No domain switching current was observed between the temperature range of 100 K-350 K. (3) An electric field off-set was observed in polarization-electric field curves and it was dependent upon the frequency and temperature. This offset could be caused by the accumulation of vacancies at one interface, which could give rise to hysteresis in forward and reverse bias photocurrent. (4) The time dependence study of instantaneous current as the voltage was increased linearly show strong resistive contribution to hysteresis loop at temperatures above 200 K and capacitive contribution at 100 K.

  12. Compositional dependence of charge carrier transport in kesterite Cu2ZnSnS4 solar cells

    Science.gov (United States)

    Just, Justus; Nichterwitz, Melanie; Lützenkirchen-Hecht, Dirk; Frahm, Ronald; Unold, Thomas

    2016-12-01

    Cu2ZnSnS4 solar cells deposited by thermal co-evaporation have been characterized structurally and electronically to determine the dependence of the electronic properties on the elemental composition of the kesterite phase, which can significantly deviate from the total sample composition. To this end, the kesterite phase content and composition were determined by a combination of X-ray fluorescence and X-ray absorption measurements. The electronic properties, such as carrier density and minority carrier diffusion length, were determined by electron beam induced current measurements and capacitance-voltage profiling. The charge-carrier transport properties are found to strongly depend on the Cu/(Sn+Zn) ratio of the kesterite phase. For the Cu-poor sample, a minority carrier diffusion length of 270 nm and a total collection length of approx. 500 nm are deduced, indicating that current collection should not be an issue in thin devices.

  13. Unusual charge transport and reduced bimolecular recombination in PDTSiTzTz:PC71BM bulk heterojunction blend

    Science.gov (United States)

    Slobodyan, O. V.; Danielson, E. L.; Moench, S. J.; Dinser, J. A.; Gutierrez, M.; Vanden Bout, D. A.; Holliday, B. J.; Dodabalapur, A.

    2015-06-01

    Solar cells with bulk heterojunction active layers containing donor-acceptor copolymer PDTSiTzTz exhibit persistent high fill factors with thicknesses up to 400 nm. Transport and recombination in a blend of PDTSiTzTz and fullerene derivative PC71BM is studied using lateral organic photovoltaic structures. This material system is characterized by carrier-concentration-dependent charge carrier mobilities, a strongly reduced bimolecular recombination factor, and a negative Poole-Frenkel coefficient. The analysis provides an explanation for the relatively thickness-independent fill factor behaviour seen in solar cells using the copolymer PDTSiTzTz. Cumulative insights from this copolymer can be employed for future organic photovoltaic material development, study of existing high performance bulk heterojunciton blends, and improved solar cell design.

  14. Effect of pair potential anisotropy on the electric charge transport in superconducting junctions

    Energy Technology Data Exchange (ETDEWEB)

    Herrera, W.; Nino, V. [Universidad Nacional de Colombia, Bogota (Colombia). Dept. de Fisica

    2000-07-01

    Through the solutions of the Bogoliubov-de Gennes equations we investigate the effect of the anisotropy of the pair potential on the differential conductance of N-S-I-N (N: normal metal, S: superconductor, I: insulator) junctions. We find oscillations in the conductance which in the isotropic case coincide with the Tomasch effect. The influence of different pair potential symmetries on the transport properties is analyzed in detail. In particular, different s-symmetries (isotropic, anisotropic, extended) and d-symmetries are considered. (orig.)

  15. Cathode limited charge transport and performance of thin-film rechargeable lithium batteries

    Energy Technology Data Exchange (ETDEWEB)

    Bates, J.B.; Hart, F.X.; Lubben, D.; Kwak, B.S.; van Zomeren, A.

    1994-11-01

    Several types of thin-film rechargeable batteries based on lithium metal anodes and amorphous V{sub 2}O{sub 5} (aV{sub 2}O{sub 5}), LiMn{sub 2}O{sub 4}, and LiCoO{sub 2} cathodes have been investigated in this laboratory. In all cases, the current density of these cells is limited by lithium ion transport in the cathodes. This paper, discusses sources of this impedance in Li-aV{sub 2}O{sub 5} and Li-LiMn{sub 2}O{sub 4} thin-film cells and their effect on cell performance.

  16. Charge-carrier transport mechanisms in composites containing carbon-nanotube inclusions

    Energy Technology Data Exchange (ETDEWEB)

    Usanov, D. A., E-mail: UsanovDA@info.sgu.ru; Skripal’, A. V.; Romanov, A. V. [Saratov State University (Russian Federation)

    2015-12-15

    From the microwave-radiation transmittance and reflectance spectra, the temperature dependence of the complex permittivity of carbon nanotubes, subjected to high-temperature annealing, and composite materials produced on their basis is determined. The electron transport mechanisms in composites with inclusions of unannealed carbon nanotubes and nanotubes subjected to high-temperature annealing are determined. The influence of the annealing temperature on the parameters that are characteristic of these mechanisms and control the temperature dependence of the conductivity of multiwall carbon nanotubes is established.

  17. Charge and spin transport in nanoscopic structures with spin-orbit coupling

    Energy Technology Data Exchange (ETDEWEB)

    Reynoso, A. [Instituto Balseiro and Centro Atomico Bariloche, Comision Nacional de Energia Atomica, 8400 San Carlos de Bariloche (Argentina); Gonzalo Usaj [Instituto Balseiro and Centro Atomico Bariloche, Comision Nacional de Energia Atomica, 8400 San Carlos de Bariloche (Argentina); Balseiro, C.A. [Instituto Balseiro and Centro Atomico Bariloche, Comision Nacional de Energia Atomica, 8400 San Carlos de Bariloche (Argentina)]. E-mail: balseiro@cab.cnea.gov.ar

    2006-10-01

    During the last years there has been much interest, and theoretical discussion, about the possibility to use spin-orbit coupling to control the carriers spins in two-dimensional semiconducting heterostructures. Spin polarization at the sample edges may occur as the response of systems with strong SO-coupling to an external transport current, an effect known as spin Hall effect. Here, we show that in a 2DEG with Rashba SO-coupling, spin polarization near the sample edge can develop kinematically for low electron densities. We also discuss the effect in quantum wires where lateral confinement plays an important role.

  18. Vibrational effects in charge transport through a molecular double quantum dot

    CERN Document Server

    Sowa, Jakub K; Briggs, G Andrew D; Gauger, Erik M

    2016-01-01

    Recent progress in the field of molecular electronics has revealed the fundamental importance of the coupling between the electronic degrees of freedom and specific vibrational modes. Considering the examples of a molecular dimer and a carbon nanotube double quantum dot, we here theoretically investigate transport through a two-site system that is strongly coupled to a single vibrational mode. Using a quantum master equation approach, we demonstrate that, depending on the relative positions of the two dots, electron-phonon interactions can lead to negative differential conductance and suppression of the current through the system. We also discuss the experimental relevance of the presented results and possible implementations of the studied system.

  19. BiOI/TiO{sub 2}-nanorod array heterojunction solar cell: Growth, charge transport kinetics and photoelectrochemical properties

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Lingyun; Daoud, Walid A., E-mail: wdaoud@cityu.edu.hk

    2015-01-01

    Highlights: • BiOI/TiO{sub 2} photoanodes were fabricated by a simple solvothermal/hydrothermal method. • BiOI/TiO{sub 2} (PVP) showed a 13-fold increase in photocurrent density compared to TiO{sub 2}. • Charge transport kinetics within the BiOI/TiO{sub 2} heterojunctions are discussed. - Abstract: A series of BiOI/TiO{sub 2}-nanorod array photoanodes were grown on fluorine-doped tin oxide (FTO) glass using a simple two-step solvothermal/hydrothermal method. The effects of the hydrothermal process, such as TiO{sub 2} nanorod growth time, BiOI concentration and the role of surfactant, polyvinylpyrrolidone (PVP), on the growth of BiOI, were investigated. The heterojunctions were characterized by X-ray diffraction, UV–vis absorbance spectroscopy and scanning electron microscopy. The photoelectrochemical properties of the as-grown junctions, such as linear sweep voltammetry (LSV) behavior, photocurrent response and incident photon-to-electron conversion efficiency (IPCE) under Xenon lamp illumination, are presented. The cell with BiOI/TiO{sub 2} (PVP) as photoanode can reach a short current density (J{sub sc}) of 0.13 mA/cm{sup 2} and open circuit voltage (V{sub oc}) of 0.46 V vs. Ag/AgCl under the irradiation of a 300 W Xenon lamp. Compared to bare TiO{sub 2}, the IPCE of BiOI/TiO{sub 2} (PVP) increased 4–5 times at 380 nm. Furthermore, the charge transport kinetics within the heterojunction is also discussed.

  20. Understanding the relationship between molecular order and charge transport properties in conjugated polymer based organic blend photovoltaic devices.

    Science.gov (United States)

    Wood, Sebastian; Kim, Jong Soo; James, David T; Tsoi, Wing C; Murphy, Craig E; Kim, Ji-Seon

    2013-08-14

    We report a detailed characterization of the thin film morphology of all-polymer blend devices by applying a combined analysis of physical, chemical, optical, and charge transport properties. This is exemplified by considering a model system comprising poly(3-hexylthiophene) (P3HT) and poly(9,9-dioctylfluorene-co-benzothiadiazole) (F8BT). We show that the interactions between the two conjugated polymer components can be controlled by pre-forming the P3HT into highly ordered nanowire structures prior to blending with F8BT, and by varying the molecular weight of the F8BT. As a result, it is possible to produce films containing highly ordered P3HT with hole mobilities enhanced by three orders of magnitude over the pristine blends. Raman spectroscopy under resonant excitation conditions is used to probe the molecular order of both P3HT and F8BT phases within the blend films and these morphological studies are complemented by measurements of photocurrent generation. The resultant increase in photocurrent is associated with the enhanced charge carrier mobilities. The complementary analytical method demonstrated here is applicable to a wide range of polymer blend systems for all applications where the relationships between morphology and device performance are of interest.

  1. An adequate interpretation of charge transport for a dilute La 1-xCe xB 6 system

    Science.gov (United States)

    Sluchanko, N. E.; Glushkov, V. V.; Demishev, S. V.; Samarin, N. A.; Bogach, A. V.; Gon'kov, K. V.; Khayrullin, E. I.; Filipov, V. B.; Shitsevalova, N. Yu.

    2008-04-01

    Precision measurements of charge transport characteristics (resistivity and Seebeck coefficient) have been carried out on the high quality single crystals of the so-called dilute Kondo system La 1-xCe xB 6 ( x⩽0.1) in a wide temperature range 1.8-300 K. At low temperatures, it was shown that instead of Kondo-type logarithmic contribution to resistivity Δ ρ∼-ln T the magnetic component obeys the power law Δ ρ∼ T-a, which corresponds to the regime of weak localization of charge carriers with the critical exponent values a=0.47-0.49 for x⩽0.1. An asymptotic behavior of Seebeck coefficient S∼-ln T found for these dilute magnetic compounds at intermediate temperatures is compared with S( T) dependence observed for the dense system CeB 6. The data obtained for La 1-xCe xB 6 are analyzed in terms of Kondo-impurity model and alternative spin-polaron approach.

  2. Interplay of electron hopping and bounded diffusion during charge transport in redox polymer electrodes.

    Science.gov (United States)

    Akhoury, Abhinav; Bromberg, Lev; Hatton, T Alan

    2013-01-10

    Redox polymer electrodes (RPEs) have been prepared both by attachment of random copolymers of hydroxybutyl methacrylate and vinylferrocene (poly(HBMA-co-VF)) to carbon substrates by grafting either "to" or "from" the substrate surfaces, and by impregnation of porous carbon substrates with redox polymer gels of similar composition. An observed linear dependence of peak current on the square root of the applied voltage scan rate in cyclic voltammetry (CV) led to the conclusion that the rate controlling step in the redox process was the diffusive transfer of electrons through the redox polymer layer. The variation in the peak current with increasing concentration of the redox species in the polymer indicated that the electron transport transitioned from bounded diffusion to electron hopping. A modified form of the Blauch-Saveant equation for apparent diffusivity of electrons through a polymer film indicated that bounded diffusion was the dominant mechanism of electron transport in RPEs with un-cross-linked polymer chains at low concentrations of the redox species, but, as the concentration of the redox species increased, electron hopping became more dominant, and was the primary mode of electron diffusion above a certain concentration level of redox species. In the cross-linked polymer gels, bounded diffusion was limited because of the restricted mobility of the polymer chains. Electron hopping was the primary mode of electron diffusion in such systems at all concentrations of the redox species.

  3. Consistency evaluation between EGSnrc and Geant4 charged particle transport in an equilibrium magnetic field

    Science.gov (United States)

    Yang, Y. M.; Bednarz, B.

    2013-02-01

    Following the proposal by several groups to integrate magnetic resonance imaging (MRI) with radiation therapy, much attention has been afforded to examining the impact of strong (on the order of a Tesla) transverse magnetic fields on photon dose distributions. The effect of the magnetic field on dose distributions must be considered in order to take full advantage of the benefits of real-time intra-fraction imaging. In this investigation, we compared the handling of particle transport in magnetic fields between two Monte Carlo codes, EGSnrc and Geant4, to analyze various aspects of their electromagnetic transport algorithms; both codes are well-benchmarked for medical physics applications in the absence of magnetic fields. A water-air-water slab phantom and a water-lung-water slab phantom were used to highlight dose perturbations near high- and low-density interfaces. We have implemented a method of calculating the Lorentz force in EGSnrc based on theoretical models in literature, and show very good consistency between the two Monte Carlo codes. This investigation further demonstrates the importance of accurate dosimetry for MRI-guided radiation therapy (MRIgRT), and facilitates the integration of a ViewRay MRIgRT system in the University of Wisconsin-Madison's Radiation Oncology Department.

  4. Charge-carrier transport and recombination in heteroepitaxial CdTe

    Science.gov (United States)

    Kuciauskas, Darius; Farrell, Stuart; Dippo, Pat; Moseley, John; Moutinho, Helio; Li, Jian V.; Allende Motz, A. M.; Kanevce, Ana; Zaunbrecher, Katherine; Gessert, Timothy A.; Levi, Dean H.; Metzger, Wyatt K.; Colegrove, Eric; Sivananthan, S.

    2014-09-01

    We analyze charge-carrier dynamics using time-resolved spectroscopy and varying epitaxial CdTe thickness in undoped heteroepitaxial CdTe/ZnTe/Si. By employing one-photon and nonlinear two-photon excitation, we assess surface, interface, and bulk recombination. Two-photon excitation with a focused laser beam enables characterization of recombination velocity at the buried epilayer/substrate interface, 17.5 μm from the sample surface. Measurements with a focused two-photon excitation beam also indicate a fast diffusion component, from which we estimate an electron mobility of 650 cm2 (Vs)-1 and diffusion coefficient D of 17 cm2 s-1. We find limiting recombination at the epitaxial film surface (surface recombination velocity Ssurface = (2.8 ± 0.3) × 105 cm s-1) and at the heteroepitaxial interface (interface recombination velocity Sinterface = (4.8 ± 0.5) × 105 cm s-1). The results demonstrate that reducing surface and interface recombination velocity is critical for photovoltaic solar cells and electronic devices that employ epitaxial CdTe.

  5. Charge-carrier transport and recombination in heteroepitaxial CdTe

    Energy Technology Data Exchange (ETDEWEB)

    Kuciauskas, Darius, E-mail: Darius.Kuciauskas@nrel.gov; Farrell, Stuart; Dippo, Pat; Moseley, John; Moutinho, Helio; Li, Jian V.; Allende Motz, A. M.; Kanevce, Ana; Zaunbrecher, Katherine; Gessert, Timothy A.; Levi, Dean H.; Metzger, Wyatt K. [National Renewable Energy Laboratory, 15013 Denver West Parkway, Golden, Colorado 80401-3305 (United States); Colegrove, Eric; Sivananthan, S. [Microphysics Laboratory, Physics Department, University of Illinois at Chicago, Chicago, Illinois 60612 (United States)

    2014-09-28

    We analyze charge-carrier dynamics using time-resolved spectroscopy and varying epitaxial CdTe thickness in undoped heteroepitaxial CdTe/ZnTe/Si. By employing one-photon and nonlinear two-photon excitation, we assess surface, interface, and bulk recombination. Two-photon excitation with a focused laser beam enables characterization of recombination velocity at the buried epilayer/substrate interface, 17.5 μm from the sample surface. Measurements with a focused two-photon excitation beam also indicate a fast diffusion component, from which we estimate an electron mobility of 650 cm² (Vs)⁻¹ and diffusion coefficient D of 17 cm² s⁻¹. We find limiting recombination at the epitaxial film surface (surface recombination velocity Ssurface = (2.8 ± 0.3) × 10⁵cm s ⁻¹) and at the heteroepitaxial interface (interface recombination velocity Sinterface = (4.8 ± 0.5) × 10⁵ cm s⁻¹). The results demonstrate that reducing surface and interface recombination velocity is critical for photovoltaic solar cells and electronic devices that employ epitaxial CdTe.

  6. The relationship between nanoscale architecture and charge transport in conjugated nanocrystals bridged by multichromophoric Polymers.

    Science.gov (United States)

    Dabirian, Reza; Palermo, Vincenzo; Liscio, Andrea; Schwartz, Erik; Otten, Matthijs B J; Finlayson, Chris E; Treossi, Emanuele; Friend, Richard H; Calestani, Gianluca; Müllen, Klaus; Nolte, Roeland J M; Rowan, Alan E; Samorì, Paolo

    2009-05-27

    We report on the self-assembly and the electrical characterization of bicomponent films consisting of an organic semiconducting small molecule blended with a rigid polymeric scaffold functionalized in the side chains with monomeric units of the same molecule. The molecule and polymer are a perylene-bis(dicarboximide) monomer (M-PDI) and a perylene-bis(dicarboximide)-functionalized poly(isocyanopeptide) (P-PDI), which have been codeposited on SiO(x) and mica substrates from solution. These bicomponent films have been characterized by atomic force microscopy (AFM) and Kelvin probe force microscopy (KPFM), revealing the relationship between architecture and function for various supramolecular nanocrystalline arrangements at a nanometer spatial resolution. Monomer-polymer interactions can be controlled by varying solvent and/or substrate polarity, so that either the monomer packing dictates the polymer morphology or vice versa, leading to a morphology exhibiting M-PDI nanocrystals connected with each other by P-PDI polymer wires. Compared to pure M-PDI or P-PDI films, those bicomponent films that possess polymer interconnections between crystallites of the monomer display a significant improvement in electrical connectivity and a 2 orders of magnitude increase in charge carrier mobility within the film, as measured in thin film transistor (TFT) devices. Of a more fundamental interest, our technique allows the bridging of semiconducting crystals, without the formation of injection barriers at the connection points.

  7. Relation between Microstructure and Charge Transport in Polymers of Different Regioregularity

    KAUST Repository

    McMahon, David P.

    2011-10-06

    A methodology to link an atomistic description of a polymeric semiconductor with the experimental electrical characteristics of real devices is proposed. Microscopic models of poly(3-hexylthiophene) (P3HT) of different regioregularity are generated using molecular dynamics and their electronic structure determined via an approximate quantum chemistry scheme. The resulting density of trap states and distribution of localized and delocalized states is then compared with that obtained from thin film transistor measurements of P3HT at different regioregularities. The two complementary methodologies provide a converging description of the electron transport in semicrystalline P3HT and the role of regioregularity. States at the valence band edge are localized, but delocalized "band-like" states are thermally accessible and quantitatively characterized. Both theory and experiment agree that contrary to a commonly held belief the trap density and the DOS shape are little affected by the presence of regioregularity defects. © 2011 American Chemical Society.

  8. Charge transport through O-deficient Au-MgO-Au junctions

    KAUST Repository

    Fadlallah, M. M.

    2009-12-29

    Metal-oxide heterostructures have been attracting considerable attention in recent years due to various technological applications. We present results of electronic structure and transport calculations for the Au-MgO-Au (metal-insulator-metal) heterostructure based on density-functional theory and the nonequilibrium Green’s functions method. The dependence of the conductance of the heterostructure on the thickness of the MgO interlayer and the interface spacing is studied. In addition, we address the effects of O vacancies. We observe deviations from an exponentially suppressed conductance with growing interlayer thickness caused by Au-O chemical bonds. Electronic states tracing back to O vacancies can increase the conductance. Furthermore, this effect can be enhanced by enlarging the interface spacing as the vacancy induced Mg states are shifted toward the Fermi energy.

  9. Charge transport in the electrospun nanofiber composite membrane's three-dimensional fibrous structure

    Science.gov (United States)

    DeGostin, Matthew B.; Peracchio, Aldo A.; Myles, Timothy D.; Cassenti, Brice N.; Chiu, Wilson K. S.

    2016-03-01

    In this paper, a Fiber Network (FN) ion transport model is developed to simulate the three-dimensional fibrous microstructural morphology that results from the electrospinning membrane fabrication process. This model is able to approximate fiber layering within a membrane as well as membrane swelling due to water uptake. The discrete random fiber networks representing membranes are converted to resistor networks and solved for current flow and ionic conductivity. Model predictions are validated by comparison with experimental conductivity data from electrospun anion exchange membranes (AEM) and proton exchange membranes (PEM) for fuel cells as well as existing theories. The model is capable of predicting in-plane and thru-plane conductivity and takes into account detailed membrane characteristics, such as volume fraction, fiber diameter, fiber conductivity, and membrane layering, and as such may be used as a tool for advanced electrode design.

  10. Effect of Surface-optical Phonons on the Charge Transport in Wrap-gated Semiconducting Nanowire Field-effect Transistors

    Science.gov (United States)

    Konar, Aniruddha; Fang, Tian; Jena, Debdeep

    2010-03-01

    Surface phonons (SO-phonons) arise at the boundary of two different dielectric mediums. Though the effect of electron-surface phonon scattering on low-filed charge transport has been studied extensively for thin Si-MOSFET [1] and graphene [2], its effect on the 1D nanowire devices has not studied so far. Vibrating diploes in polar gate-dielectric induces a time-varying potential inside the nanowires. The frequencies of these time-varying fields have been calculated by implementing electrostatic boundary conditions at different interfaces of nanowire-dielectric-metal system. Our calculation shows that the electron-SO phonon interaction strength decays exponentially from the gate-nanowire interface towards the nanowire axis. Electron-SO phonon scattering rate has been calculated using Boltzmann transport equation under relaxation time approximation. We find that for thin nanowires (radius 1-20 nm), electron-SO phonon scattering rate is comparable to other dominant scattering mechanisms (such as impurity and bulk optical phonon scatterings) and reduces carrier mobility significantly. Calculating surface-phonon limited mobility of Si nanowires on various available common dielectrics, we have predicted the optimum choice of gate-dielectrics for nanowire-based electronic devices. [4pt] [1] M. V. Fischetti et. al J. Appl. Phys. 90 4581 (2001). [0pt] [2] A. Konar et. al. arXiv: 0902.0819.

  11. Influence of Defect States on Charge Transport in CuInSe2-xSx Quantum Dot Films

    Science.gov (United States)

    Yun, Hyeong Jin; Fidler, Andrew; Lim, Jaehoon; Fuhr, Addis; Pietryga, Jeffrey; Keene, Sam; Law, Matt; Klimov, Victor; CenterAdvanced Solar Photophysics Team

    CuInSe2-xSx quantum dots (QDs) are environmental-friendly alternatives to Cd- or Pb-based QDs for solar energy applications. The key to using QD thin films in opto-electronic devices like solar cells is understanding their charge-transport properties, which are known to be influenced by defects that can serve as carrier traps. Here, we combine field effect transistor (FET) and ultrafast transient photocurrent (u-TPC) measurements to obtain a more complete picture of the nature and role of trap sates in CuInSe2-xSx QD thin films. FET devices employing indium contacts exhibit n-type transport with electron mobility of 5.34 ×10-4 cm2/Vs, but they also indicate high concentrations of electrons in the films. Early-time dynamical signatures revealed in u-TPC suggest that this high carrier density arises from the presence of trap states in CuInSe2-xSx QDs. In order to reduce the density of trap states, atomic layer deposition was used to infill the CuInSe2-xSx-based devices with amorphous alumina, which results in both higher FET mobilities, and a reduction in trap-related decay signatures in u-TPC measurements.

  12. Molecular interaction of selected phytochemicals under the charged environment of Plasmodium falciparum chloroquine resistance transporter (PfCRT) model.

    Science.gov (United States)

    Patel, Saumya K; Khedkar, Vijay M; Jha, Prakash C; Jasrai, Yogesh T; Pandya, Himanshu A; George, Linz-Buoy; Highland, Hyacinth N; Skelton, Adam A

    2016-01-01

    Phytochemicals of Catharanthus roseus Linn. and Tylophora indica have been known for their inhibition of malarial parasite, Plasmodium falciparum in cell culture. Resistance to chloroquine (CQ), a widely used antimalarial drug, is due to the CQ resistance transporter (CRT) system. The present study deals with computational modeling of Plasmodium falciparum chloroquine resistance transporter (PfCRT) protein and development of charged environment to mimic a condition of resistance. The model of PfCRT was developed using Protein homology/analogy engine (PHYRE ver 0.2) and was validated based on the results obtained using PSI-PRED. Subsequently, molecular interactions of selected phytochemicals extracted from C. roseus Linn. and T. indica were studied using multiple-iterated genetic algorithm-based docking protocol in order to investigate the translocation of these legends across the PfCRT protein. Further, molecular dynamics studies exhibiting interaction energy estimates of these compounds within the active site of the protein showed that compounds are more selective toward PfCRT. Clusters of conformations with the free energy of binding were estimated which clearly demonstrated the potential channel and by this means the translocation across the PfCRT is anticipated.

  13. Curl flux, coherence, and population landscape of molecular systems: Nonequilibrium quantum steady state, energy (charge) transport, and thermodynamics

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Z. D. [Department of Physics and Astronomy, SUNY Stony Brook, New York 11794 (United States); Wang, J. [Department of Physics and Astronomy, SUNY Stony Brook, New York 11794 (United States); Department of Chemistry, SUNY Stony Brook, New York 11794 (United States); State Key Laboratory of Electroanalytical Chemistry, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun, Jilin 130022 (China)

    2014-06-28

    We established a theoretical framework in terms of the curl flux, population landscape, and coherence for non-equilibrium quantum systems at steady state, through exploring the energy and charge transport in molecular processes. The curl quantum flux plays the key role in determining transport properties and the system reaches equilibrium when flux vanishes. The novel curl quantum flux reflects the degree of non-equilibriumness and the time-irreversibility. We found an analytical expression for the quantum flux and its relationship to the environmental pumping (non-equilibriumness quantified by the voltage away from the equilibrium) and the quantum tunneling. Furthermore, we investigated another quantum signature, the coherence, quantitatively measured by the non-zero off diagonal element of the density matrix. Populations of states give the probabilities of individual states and therefore quantify the population landscape. Both curl flux and coherence depend on steady state population landscape. Besides the environment-assistance which can give dramatic enhancement of coherence and quantum flux with high voltage at a fixed tunneling strength, the quantum flux is promoted by the coherence in the regime of small tunneling while reduced by the coherence in the regime of large tunneling, due to the non-monotonic relationship between the coherence and tunneling. This is in contrast to the previously found linear relationship. For the systems coupled to bosonic (photonic and phononic) reservoirs the flux is significantly promoted at large voltage while for fermionic (electronic) reservoirs the flux reaches a saturation after a significant enhancement at large voltage due to the Pauli exclusion principle. In view of the system as a quantum heat engine, we studied the non-equilibrium thermodynamics and established the analytical connections of curl quantum flux to the transport quantities such as energy (charge) transfer efficiency, chemical reaction efficiency, energy

  14. Charge transport across insulating self-assembled monolayers: non-equilibrium approaches and modeling to relate current and molecular structure.

    Science.gov (United States)

    Mirjani, Fatemeh; Thijssen, Joseph M; Whitesides, George M; Ratner, Mark A

    2014-12-23

    This paper examines charge transport by tunneling across a series of electrically insulating molecules with the structure HS(CH2)4CONH(CH2)2R) in the form of self-assembled monolayers (SAMs), supported on silver. The molecules examined were studied experimentally by Yoon et al. (Angew. Chem. Int. Ed. 2012, 51, 4658-4661), using junctions of the structure AgS(CH2)4CONH(CH2)2R//Ga2O3/EGaIn. The tail group R had approximately the same length for all molecules, but a range of different structures. Changing the R entity over the range of different structures (aliphatic to aromatic) does not influence the conductance significantly. To rationalize this surprising result, we investigate transport through these SAMs theoretically, using both full quantum methods and a generic, independent-electron tight-binding toy model. We find that the highest occupied molecular orbital, which is largely responsible for the transport in these molecules, is always strongly localized on the thiol group. The relative insensitivity of the current density to the structure of the R group is due to a combination of the couplings between the carbon chains and the transmission inside the tail. Changing from saturated to conjugated tail groups increases the latter but decreases the former. This work indicates that significant control over SAMs largely composed of nominally insulating groups may be possible when tail groups are used that are significantly larger than those used in the experiments of Yoon et al.1.

  15. Effects of bulk charged impurities on the bulk and surface transport in three-dimensional topological insulators

    Science.gov (United States)

    Skinner, B.; Chen, T.; Shklovskii, B. I.

    2013-09-01

    In the three-dimensional topological insulator (TI), the physics of doped semiconductors exists literally side-by-side with the physics of ultrarelativistic Dirac fermions. This unusual pairing creates a novel playground for studying the interplay between disorder and electronic transport. In this mini-review, we focus on the disorder caused by the three-dimensionally distributed charged impurities that are ubiquitous in TIs, and we outline the effects it has on both the bulk and surface transport in TIs. We present self-consistent theories for Coulomb screening both in the bulk and at the surface, discuss the magnitude of the disorder potential in each case, and present results for the conductivity. In the bulk, where the band gap leads to thermally activated transport, we show how disorder leads to a smaller-than-expected activation energy that gives way to variable-range hopping at low temperatures. We confirm this enhanced conductivity with numerical simulations that also allow us to explore different degrees of impurity compensation. For the surface, where the TI has gapless Dirac modes, we present a theory of disorder and screening of deep impurities, and we calculate the corresponding zero-temperature conductivity. We also comment on the growth of the disorder potential in passing from the surface of the TI into the bulk. Finally, we discuss how the presence of a gap at the Dirac point, introduced by some source of time-reversal symmetry breaking, affects the disorder potential at the surface and the mid-gap density of states.

  16. Extraction design and low energy beam transport optimization of space charge dominated multispecies ion beam sources

    Science.gov (United States)

    Delferrière, O.; De Menezes, D.

    2004-05-01

    In all accelerator projects, the low energy part of the accelerator has to be carefully optimized to match the beam characteristic requirements of the higher energy parts. Since 1994 with the beginning of the Injector of Protons for High Intensity (IPHI) project and Source of Light Ions with High Intensities (SILHI) electron cyclotron resonance (ECR) ion source development at CEA/Saclay, we are using a set of two-dimensional (2D) codes for extraction system optimization (AXCEL, OPERA-2D) and beam transport (MULTIPART). The 95 keV SILHI extraction system optimization has largely increased the extracted current, and improved the beam line transmission. From these good results, a 130 mA D+ extraction system for the International Fusion Material Irradiation Facility project has been designed in the same way as SILHI one. We are also now involved in the SPIRAL 2 project for the building of a 40 keV D+ ECR ion source, continuously tunable from 0.1 to 5 mA, for which a special four-electrode extraction system has been studied. In this article we will describe the 2D design process and present the different extraction geometries and beam characteristics. Simulation results of SILHI H+ beam emittance will be compared with experimental measurements.

  17. Redirected charge transport arising from diazonium grafting of carbon coated LiFePO4.

    Science.gov (United States)

    Madec, L; Seid, K A; Badot, J-C; Humbert, B; Moreau, P; Dubrunfaut, O; Lestriez, B; Guyomard, D; Gaubicher, J

    2014-11-07

    The morphological and the electrical properties of carbon coated LiFePO4 (LFPC) active material functionalized by 4-ethynylbenzene tetrafluoroboratediazonium salt were investigated. For this purpose, FTIR, Raman, XPS, High Resolution Transmission Electron Microscopy (HRTEM) and Broadband Dielectric Spectroscopy (BDS) were considered. Electronic conductivities of LFPC samples at room temperature were found to decrease in a large frequency range upon simple immersion in polar solvents and to decrease further upon functionalization. Due to their high dipole moment, strongly physisorbed molecules detected by XPS likely add barriers to electron hopping. Significant alteration of the carbon coating conductivity was only observed, however, upon functionalization. This effect is most presumably associated with an increase in the sp(3) content determined by Raman spectroscopy, which is a strong indication of the formation of a covalent bond between the organic layer and the carbon coating. In this case, the electron flux appears to be redirected and relayed by short-range (intra chain) and long-range (inter chain) electron transport through molecular oligomers anchored at the LFPC surface. The latter are controlled by tunnelling and slightly activated hopping, which enable higher conductivity at low temperature (T LiFePO4. XPS and HRTEM images allow a clear correlation of these findings with the island type oligomeric structure of grafted molecules.

  18. Synthetic principles directing charge transport in low-band-gap dithienosilole-benzothiadiazole copolymers

    KAUST Repository

    Beaujuge, Pierre

    2012-05-30

    Given the fundamental differences in carrier generation and device operation in organic thin-film transistors (OTFTs) and organic photovoltaic (OPV) devices, the material design principles to apply may be expected to differ. In this respect, designing organic semiconductors that perform effectively in multiple device configurations remains a challenge. Following "donor-acceptor" principles, we designed and synthesized an analogous series of solution-processable π-conjugated polymers that combine the electron-rich dithienosilole (DTS) moiety, unsubstituted thiophene spacers, and the electron-deficient core 2,1,3-benzothiadiazole (BTD). Insights into backbone geometry and wave function delocalization as a function of molecular structure are provided by density functional theory (DFT) calculations at the B3LYP/6-31G(d,p) level. Using a combination of X-ray techniques (2D-WAXS and XRD) supported by solid-state NMR (SS-NMR) and atomic force microscopy (AFM), we demonstrate fundamental correlations between the polymer repeat-unit structure, molecular weight distribution, nature of the solubilizing side-chains appended to the backbones, and extent of structural order attainable in p-channel OTFTs. In particular, it is shown that the degree of microstructural order achievable in the self-assembled organic semiconductors increases largely with (i) increasing molecular weight and (ii) appropriate solubilizing-group substitution. The corresponding field-effect hole mobilities are enhanced by several orders of magnitude, reaching up to 0.1 cm 2 V -1 s -1 with the highest molecular weight fraction of the branched alkyl-substituted polymer derivative in this series. This trend is reflected in conventional bulk-heterojunction OPV devices using PC 71BM, whereby the active layers exhibit space-charge-limited (SCL) hole mobilities approaching 10 -3 cm 2 V -1 s -1, and yield improved power conversion efficiencies on the order of 4.6% under AM1.5G solar illumination. Beyond structure

  19. Effects of contact resistance on the evaluation of charge carrier mobilities and transport parameters in amorphous zinc tin oxide thin-film transistors

    Science.gov (United States)

    Schulz, Leander; Yun, Eui-Jung; Dodabalapur, Ananth

    2014-06-01

    Accurate determination of the charge transport characteristics of amorphous metal-oxide transistors requires the mitigation of the effects of contact resistance. The use of additional electrodes as voltage probes can overcome contact resistance-related limitations and yields accurate charge carrier mobility values, trap depths and temperature and carrier density dependencies of mobility as well as trap depths. We show that large differences in measured charge carrier mobility values are obtained when such contact resistances are not factored out. Upon exclusion of the contact resistance, the true temperature dependence of charge carrier mobility appears in the form of two clearly distinct mobility regimes. Analyzing these revealed mobility regions leads to a more accurate determination of the underlying transport physics, which shows that contact resistance-related artefacts yield incorrect trends of trap depth with gate voltage, potentially leading to a misconstruction of the charge transport picture. Furthermore, a comparison of low- and high-mobility samples indicates that the observed effects are more general.

  20. Real-time density matrix renormalization group dynamics of spin and charge transport in push-pull polyenes and related systems

    Science.gov (United States)

    Dutta, Tirthankar; Ramasesha, S.

    2012-01-01

    In this paper we investigate the effect of terminal substituents on the dynamics of spin and charge transport in donor-acceptor substituted polyenes [D-(CH)x-A] chains, also known as push-pull polyenes. We employ a long-range correlated model Hamiltonian for the D-(CH)x-A system, and time-dependent density matrix renormalization group technique for time propagating the wave packet obtained by injecting a hole at a terminal site, in the ground state of the system. Our studies reveal that the end groups do not affect spin and charge velocities in any significant way, but change the amount of charge transported. We have compared these push-pull systems with donor-acceptor substituted polymethine imine (PMI), D-(CHN)x-A, systems in which besides electron affinities, the nature of pz orbitals in conjugation also alternate from site to site. We note that spin and charge dynamics in the PMIs are very different from that observed in the case of push-pull polyenes, and within the time scale of our studies, transport of spin and charge leads to the formation of a “quasi-static” state.

  1. Probing the Relation Between Charge Transport and Supramolecular Organization Down to Ångström Resolution in a Benzothiadiazole‐Cyclopentadithiophene Copolymer

    DEFF Research Database (Denmark)

    Niedzialek, Dorota; Lemaur, Vincent; Dudenko, Dmytro

    2013-01-01

    Molecular modeling shows that longitudinal displacement of the backbones by a couple of ångströms has a profound impact on the electronic coupling mediating charge transport in a conjugated copolymer. These changes can be probed by monitoring the calculated X-ray scattering patterns and NMR chemi...

  2. Rapid charge transport in dye-sensitized solar cells made from vertically aligned single-crystal rutile TiO(2) nanowires.

    Science.gov (United States)

    Feng, Xinjian; Zhu, Kai; Frank, Arthur J; Grimes, Craig A; Mallouk, Thomas E

    2012-03-12

    A rapid solvothermal approach was used to synthesize aligned 1D single-crystal rutile TiO(2) nanowire (NW) arrays on transparent conducting substrates as electrodes for dye-sensitized solar cells. The NW arrays showed a more than 200 times faster charge transport and a factor four lower defect state density than conventional rutile nanoparticle films.

  3. Enhanced charge transport and photovoltaic performance induced by incorporating rare-earth phosphor into organic-inorganic hybrid solar cells.

    Science.gov (United States)

    Chen, Zihan; Li, Qinghua; Chen, Chuyang; Du, Jiaxing; Tong, Jifeng; Jin, Xiao; Li, Yue; Yuan, Yongbiao; Qin, Yuancheng; Wei, Taihuei; Sun, Weifu

    2014-11-28

    In this work, dysprosium ion decorated yttrium oxide (Dy(3+):Y2O3) nanocrystal phosphors were incorporated into TiO2 acceptor thin film in a bid to enhance the light harvest, charge separation and transfer in the hybrid solar cells. The results show that the energy level offset between the donor (P3HT) and the acceptor (Dy(3+):Y2O3-TiO2) has been narrowed down, thus leading to the enhanced electron and hole transports, and also photovoltaic performances as compared to pure TiO2 without incorporating Dy(3+):Y2O3. By applying femtosecond transient optical spectroscopy, after the incorporation of dopant Dy(3+):Y2O3 into TiO2 at 6 wt%, both the hot electron and hole transfer lifetimes have been shortened, that is, from 30.2 ps and 6.94 ns to 25.1 ps and 1.26 ns, respectively, and an enhanced efficiency approaching 3% was achieved as compared to 2.0% without doping, indicating that the energetic charges are captured more efficiently benefitting a higher power conversion efficiency. Moreover, these results reveal that both the conduction band (CB) and valence band (VB) edges of the acceptor were elevated by 0.57 and 0.32 eV, respectively, after incorporating 6 wt% Dy(3+):Y2O3. This work demonstrates that distinct energy level alignment engineered by Dy(3+):Y2O3 phosphor has an important role in pursuing efficient future solar cells and underscores the promising potential of rare-earth phosphor in solar applications.

  4. An experimentally supported model for the origin of charge transport barrier in Zn(O,S)/CIGSSe solar cells

    Energy Technology Data Exchange (ETDEWEB)

    Chua, Rou Hua [Energy Research Institute @ NTU - ERI@N, Interdisciplinary Graduate School, Nanyang Technological University, Singapore 639798 (Singapore); School of Materials Science and Engineering, Nanyang Technological University, Singapore 639798 (Singapore); Robert Bosch (SEA) Pte Ltd, 11 Bishan St. 21, Singapore 573943 (Singapore); Li, Xianglin [Energy Research Institute @ NTU - ERI@N, Interdisciplinary Graduate School, Nanyang Technological University, Singapore 639798 (Singapore); Walter, Thomas [Hochschule Ulm, Albert-Einstein-Allee 55, 89081 Ulm (Germany); Teh, Lay Kuan [Robert Bosch (SEA) Pte Ltd, 11 Bishan St. 21, Singapore 573943 (Singapore); Hahn, Thomas; Hergert, Frank [Bosch Solar CISTech GmbH, Münstersche Str. 24, 14772 Brandenburg an der Havel (Germany); Mhaisalkar, Subodh; Wong, Lydia Helena, E-mail: lydiawong@ntu.edu.sg [Energy Research Institute @ NTU - ERI@N, Interdisciplinary Graduate School, Nanyang Technological University, Singapore 639798 (Singapore); School of Materials Science and Engineering, Nanyang Technological University, Singapore 639798 (Singapore)

    2016-01-25

    Zinc oxysulfide buffer layers with [O]:[S] of 1:0, 6:1, 4:1, 2:1, and 1:1 ratios were deposited by atomic layer deposition on Cu(In,Ga)(S,Se){sub 2} absorbers and made into finished solar cells. We demonstrate using Time-Resolved Photoluminescence that the minority carrier lifetime of Zn(O,S) buffered solar cells is dependent on the sulfur content of the buffer layer. τ{sub 1} for devices with [O]:[S] of 1:0–4:1 are <10 ns, indicating efficient charge separation in devices with low sulfur content. An additional τ{sub 2} is observed for relaxed devices with [O]:[S] of 2:1 and both relaxed and light soaked devices with [O]:[S] of 1:1. Corroborated with one-dimensional electronic band structure simulation results, we attribute this additional decay lifetime to radiative recombination in the absorber due to excessive acceptor-type defects in sulfur-rich Zn(O,S) buffer layer that causes a buildup in interface-barrier for charge transport. A light soaking step shortens the carrier lifetime for the moderately sulfur-rich 2:1 device when excess acceptors are passivated in the buffer, reducing the crossover in the dark and illuminated I-V curves. However, when a high concentration of excess acceptors exist in the buffer and cannot be passivated by light soaking, as with the sulfur-rich 1:1 device, then cell efficiency of the device will remain low.

  5. Charge Transport in 4 nm Molecular Wires with Interrupted Conjugation: Combined Experimental and Computational Evidence for Thermally Assisted Polaron Tunneling.

    Science.gov (United States)

    Taherinia, Davood; Smith, Christopher E; Ghosh, Soumen; Odoh, Samuel O; Balhorn, Luke; Gagliardi, Laura; Cramer, Christopher J; Frisbie, C Daniel

    2016-04-26

    We report the synthesis, transport measurements, and electronic structure of conjugation-broken oligophenyleneimine (CB-OPI 6) molecular wires with lengths of ∼4 nm. The wires were grown from Au surfaces using stepwise aryl imine condensation reactions between 1,4-diaminobenzene and terephthalaldehyde (1,4-benzenedicarbaldehyde). Saturated spacers (conjugation breakers) were introduced into the molecular backbone by replacing the aromatic diamine with trans-1,4-diaminocyclohexane at specific steps during the growth processes. FT-IR and ellipsometry were used to follow the imination reactions on Au surfaces. Surface coverages (∼4 molecules/nm(2)) and electronic structures of the wires were determined by cyclic voltammetry and UV-vis spectroscopy, respectively. The current-voltage (I-V) characteristics of the wires were acquired using conducting probe atomic force microscopy (CP-AFM) in which an Au-coated AFM probe was brought into contact with the wires to form metal-molecule-metal junctions with contact areas of ∼50 nm(2). The low bias resistance increased with the number of saturated spacers, but was not sensitive to the position of the spacer within the wire. Temperature dependent measurements of resistance were consistent with a localized charge (polaron) hopping mechanism in all of the wires. Activation energies were in the range of 0.18-0.26 eV (4.2-6.0 kcal/mol) with the highest belonging to the fully conjugated OPI 6 wire and the lowest to the CB3,5-OPI 6 wire (the wire with two saturated spacers). For the two other wires with a single conjugation breaker, CB3-OPI 6 and CB5-OPI 6, activation energies of 0.20 eV (4.6 kcal/mol) and 0.21 eV (4.8 kcal/mol) were found, respectively. Computational studies using density functional theory confirmed the polaronic nature of charge carriers but predicted that the semiclassical activation energy of hopping should be higher for CB-OPI molecular wires than for the OPI 6 wire. To reconcile the experimental and

  6. Molecular self ordering and charge transport in layer by layer deposited poly (3,3‴-dialkylquarterthiophene) films formed by Langmuir-Schaefer technique

    Energy Technology Data Exchange (ETDEWEB)

    Pandey, Rajiv K.; Singh, Arun Kumar; Upadhyay, C.; Prakash, Rajiv, E-mail: rprakash.mst@itbhu.ac.in [School of Materials Science and Technology, Indian Institute of Technology (Banaras Hindu University), Varanasi 221005 (India)

    2014-09-07

    The performance of π-conjugated polymer based electronic devices is directly governed by the molecular morphology of polymer aggregation, the extent to which a molecule is electronically coupled (self ordered and interacted) to neighboring molecules, and orientation. The well electronic coupled and crystalline/ordered polymer films have the potential to enhance the charge transport properties up to a benchmark. However, there is insufficient knowledge about the direct formation of large area, oriented, crystalline, and smooth films. In this study, we have presented Langmuir Schaefer technique to obtain the large area, oriented, crystalline, and smooth film of Poly (3,3‴-dialkylquarterthiophene) (PQT-12) polymer. The effect of self ordering and orientation of PQT-12 polymer on optical, morphological, and charge transport properties has been investigated. The prepared films have been characterized by UV-vis spectroscopy, Raman spectroscopy, transmission electron microscopy (TEM), selected area diffractions pattern (SAED), and atomic force microscopy (AFM) techniques. UV-vis spectra, TEM, SAED, and AFM images of monolayer films reveal the formation of well ordered and electronically coupled polymer domains. Layer by layer deposited films reveal the change in the orientation, which is confirmed by Raman spectra. Electronic properties and layer dependent charge transport properties are investigated using sandwiched structure Al/PQT-12/ITO Schottky configuration with perpendicular to the deposited films. It is observed that the charge transport properties and device electronic parameters (ideality factor and turn on voltage) are significantly changing with increasing the number of PQT-12 layers. Our study also demonstrates the charge transport between polymer crystallites and cause of deviation of ideal behavior of organic Schottky diodes. It may be further explored for improving the performance of other organic and optoelectronic devices.

  7. Investigating the effect of acene-fusion and trifluoroacetyl substitution on the electronic and charge transport properties by density functional theory

    Directory of Open Access Journals (Sweden)

    Ahmad Irfan

    2016-05-01

    Full Text Available We designed novel derivatives of 4,6-di(thiophen-2-ylpyrimidine (DTP. Two benchmark strategies including mesomerically deactivating group, as well as the extension of π-conjugation bridge (acene-fusion have been employed to enhance the electrical and charge transport properties. The density functional theory (DFT and time dependent DFT methods have been used to get optimized geometries in ground and first excited state, respectively. The structural properties (geometric parameters, electronic properties (frontier molecular orbitals; highest occupied and lowest unoccupied molecular orbitals, photophysical properties (absorption, fluorescence and phosphorescence, and important charge transport properties are discussed to establish a molecular level structure–property relationship among these derivatives. Our calculated electronic spectra i.e., absorption, fluorescence and phosphorescence have been found in good semi-quantitative agreement with available experimental data. All the newly designed derivatives displayed significantly improved electron injection ability than those of the parent molecule. The values of reorganization energy and transfer integral elucidate that DTP is a potential hole transport material. Based on our present investigation, it is expected that the naphtho and anthra derivatives of DTP are better hole transporters than those of some well-known charge transporter materials like naphthalene, anthracene, tetracene and pentacene.

  8. Enhanced charge transport and photovoltaic performance of PBDTTT-C-T/PC70BM solar cells via UV-ozone treatment.

    Science.gov (United States)

    Adhikary, Prajwal; Venkatesan, Swaminathan; Adhikari, Nirmal; Maharjan, Purna P; Adebanjo, Olusegun; Chen, Jihua; Qiao, Qiquan

    2013-10-21

    In this work, the electron transport layer of PBDTTT-C-T/PC70BM polymer solar cells were subjected to UV-ozone treatment, leading to improved cell performances from 6.46% to 8.34%. The solar cell efficiency reached a maximum of 8.34% after an optimal 5 minute UV-ozone treatment, and then decreased if treated for a longer time. To the best of our knowledge, the mechanism behind the effects of UV-ozone treatment on the improvement of charge transport and cell performance is not fully understood. We have developed a fundamental understanding of the UV-ozone treatment mechanism, which explains both the enhancements in charge transport and photovoltaic performance at an optimal treatment time, and also the phenomenon whereby further treatment time leads to a drop in cell efficiency. Transient photocurrent measurements indicated that the cell charge transport times were 1370 ns, 770 ns, 832 ns, 867 ns, and 1150 ns for the 0 min, 5 min, 10 min, 15 min, and 20 min UV-ozone treatment times, respectively. Therefore the 5 min UV-ozone treatment time led to the shortest transport time and the most efficient charge transport in the cells. The 5 min UV-ozone treated sample exhibited the highest peak intensity (E2) in the Raman spectra of the treated films, at about 437 cm(-1), indicating that it possessed the best wurtzite phase crystallinity of the ZnO films. Further increasing the UV-ozone treatment time from 5 to 20 min induced the formation of p-type defects (e.g. interstitial oxygen atoms), pushing the ZnO Fermi-level further away from the vacuum level, and decreasing the wurtzite crystallinity.

  9. Novel Energy Sources -Material Architecture and Charge Transport in Solid State Ionic Materials for Rechargeable Li ion Batteries

    Energy Technology Data Exchange (ETDEWEB)

    Katiyar, Ram S; Gómez, M; Majumder, S B; Morell, G; Tomar, M S; Smotkin, E; Bhattacharya, P; Ishikawa, Y

    2009-01-19

    Since its introduction in the consumer market at the beginning of 1990s by Sony Corporation ‘Li-ion rechargeable battery’ and ‘LiCoO2 cathode’ is an inseparable couple for highly reliable practical applications. However, a separation is inevitable as Li-ion rechargeable battery industry demand more and more from this well serving cathode. Spinel-type lithium manganate (e.g., LiMn2O4), lithium-based layered oxide materials (e.g., LiNiO2) and lithium-based olivine-type compounds (e.g., LiFePO4) are nowadays being extensively studied for application as alternate cathode materials in Li-ion rechargeable batteries. Primary goal of this project was the advancement of Li-ion rechargeable battery to meet the future demands of the energy sector. Major part of the research emphasized on the investigation of electrodes and solid electrolyte materials for improving the charge transport properties in Li-ion rechargeable batteries. Theoretical computational methods were used to select electrodes and electrolyte material with enhanced structural and physical properties. The effect of nano-particles on enhancing the battery performance was also examined. Satisfactory progress has been made in the bulk form and our efforts on realizing micro-battery based on thin films is close to give dividend and work is progressing well in this direction.

  10. Charge transport in molecular electronic junctions: compression of the molecular tunnel barrier in the strong coupling regime.

    Science.gov (United States)

    Sayed, Sayed Y; Fereiro, Jerry A; Yan, Haijun; McCreery, Richard L; Bergren, Adam Johan

    2012-07-17

    Molecular junctions are essentially modified electrodes familiar to electrochemists where the electrolyte is replaced by a conducting "contact." It is generally hypothesized that changing molecular structure will alter system energy levels leading to a change in the transport barrier. Here, we show the conductance of seven different aromatic molecules covalently bonded to carbon implies a modest range ( 2 eV range). These results are explained by considering the effect of bonding the molecule to the substrate. Upon bonding, electronic inductive effects modulate the energy levels of the system resulting in compression of the tunneling barrier. Modification of the molecule with donating or withdrawing groups modulate the molecular orbital energies and the contact energy level resulting in a leveling effect that compresses the tunneling barrier into a range much smaller than expected. Whereas the value of the tunneling barrier can be varied by using a different class of molecules (alkanes), using only aromatic structures results in a similar equilibrium value for the tunnel barrier for different structures resulting from partial charge transfer between the molecular layer and the substrate. Thus, the system does not obey the Schottky-Mott limit, and the interaction between the molecular layer and the substrate acts to influence the energy level alignment. These results indicate that the entire system must be considered to determine the impact of a variety of electronic factors that act to determine the tunnel barrier.

  11. Charge carrier transport properties of methyl-ammonium-lead-trihalide perovskites investigated by the time-of-flight method

    Science.gov (United States)

    Lafalce, Evan; Zhang, Chuang; Vardeny, Z. Valy; University of Utah Team

    We studied the charge transport properties of methyl-ammonium-lead-trihalide perovskites using the photocurrent transient time-of-flight method. Various morphologies that include single-crystals and thin films with different crystalline grain sizes and surface roughness were investigated. The photocurrent transients were recorded as a function of excitation wavelength, intensity, and applied electric field as well as the sample temperature. We found that surface recombination leads to a photocurrent response that is sharply peaked at the band edge. While the carrier mobility depends on the sample preparation and sample temperature, typical values are on the order of 1cm2/Vs, consistent with previous reports using similar methods. This value is high compared to other solution-processed semiconductors such as pi-conjugated polymers and quantum dots; however it is relatively low compared to inorganic semiconductors. Therefore determining the mobility limiting factors in hybrid perovskite devices is important for progress in their optoelectronic device performance. This work was funded by ONR Grant N00014-15-1-2524 at the Un. of Utah.

  12. Improvement of charged particles transport across a transverse magnetic filter field by electrostatic trapping of magnetized electrons

    Energy Technology Data Exchange (ETDEWEB)

    Das, B. K., E-mail: bdyt.ds@rediffmail.com; Hazarika, P.; Chakraborty, M. [Centre of Plasma Physics-Institute for Plasma Research, Tepesia-782402, Kamrup, Assam (India); Bandyopadhyay, M., E-mail: mainak@iter-india.org [ITER-India, Institute for Plasma Research, Gandhinagar-382025, Gujarat (India)

    2014-07-15

    A study on the transport of charged particles across a magnetic filter field has been carried out in a double plasma device (DPD) and presented in this manuscript. The DPD is virtually divided into two parts viz. source and target regions by a transverse magnetic field (TMF) which is constructed by inserting strontium ferrite magnets into two stainless steel rectangular tubes. Plasma electrons are magnetized but ions are unmagnetized inside the TMF region. Negative voltages are applied to the TMF tubes in order to reduce the loss of electrons towards them. Plasma is produced in the source region by filament discharge method and allowed to flow towards the target region through this negatively biased TMF. It is observed that in the target region, plasma density can be increased and electron temperature decreased with the help of negatively biased TMF. This observation is beneficial for negative ion source development. Plasma diffusion across the negatively biased TMF follows Bohm or anomalous diffusion process when negative bias voltage is very less. At higher negative bias, diffusion coefficient starts deviating from the Bohm diffusion value, associated with enhanced plasma flow in the target region.

  13. Dual Functional Polymer Interlayer for Facilitating Ion Transport and Reducing Charge Recombination in Dye-Sensitized Solar Cells.

    Science.gov (United States)

    Wang, Ying-Chiao; Li, Shao-Sian; Wen, Cheng-Yen; Chen, Liang-Yih; Ho, Kuo-Chuan; Chen, Chun-Wei

    2016-12-14

    Dye-sensitized solar cells (DSSCs) present low-cost alternatives to conventional wafer-based inorganic solar cells and have remarkable power conversion efficiency. To further enhance performance, we propose a new DSSC architecture with a novel dual-functional polymer interlayer that prevents charge recombination and facilitates ionic conduction, as well as maintaining dye loading and regeneration. Poly(vinylidene fluoride-trifluoroethylene) (p(VDF-TrFE)) was coated on the outside of a dye-sensitized TiO2 photoanode by a simple solution process that did not sacrifice the amount of adsorbed dye molecules in the DSSC device. Light-intensity-modulated photocurrent and photovoltage spectroscopy revealed that the proposed p(VDF-TrFE)-coated anode yielded longer electron lifetime and improved the injection of photogenerated electrons into TiO2, thereby reducing the electron transport time. Comparative cyclic voltammetry and UV-visible absorption spectroscopy based on a ferrocene-ferrocenium external standard material demonstrated that p(VDF-TrFE) enhanced the power conversion efficiency from 7.67% to 9.11%. This dual functional p(VDF-TrFE) interlayer is a promising candidate for improving the performance of DSSCs and can also be employed in other electrochemical devices.

  14. Controlling interlayer interactions in vanadium pentoxide-poly(ethylene oxide) nanocomposites for enhanced magnesium-ion charge transport and storage

    Science.gov (United States)

    Perera, Sanjaya D.; Archer, Randall B.; Damin, Craig A.; Mendoza-Cruz, Rubén; Rhodes, Christopher P.

    2017-03-01

    Rechargeable magnesium batteries provide the potential for lower cost and improved safety compared with lithium-ion batteries, however obtaining cathode materials with highly reversible Mg-ion capacities is hindered by the high polarizability of divalent Mg-ions and slow solid-state Mg-ion diffusion. We report that incorporating poly(ethylene oxide) (PEO) between the layers of hydrated vanadium pentoxide (V2O5) xerogels results in significantly improved reversible Mg-ion capacities. X-ray diffraction and high resolution transmission electron microscopy show that the interlayer spacing between V2O5 layers was increased by PEO incorporation. Vibrational spectroscopy supports that the polymer interacts with the V2O5 lattice. The V2O5-PEO nanocomposite exhibited a 5-fold enhancement in Mg-ion capacity, improved stability, and improved rate capabilities compared with V2O5 xerogels. The Mg-ion diffusion coefficient of the nanocomposite was increased compared with that of V2O5 xerogels which is attributed to enhanced Mg-ion mobility due to the shielding interaction of PEO with the V2O5 lattice. This study shows that beyond only interlayer spacing, the nature of interlayer interactions of Mg-ions with V2O5, PEO, and H2O are key factors that affect Mg-ion charge transport and storage in layered materials. The design of layered materials with controlled interlayer interactions provides a new approach to develop improved cathodes for magnesium batteries.

  15. Time-resolved correlative optical microscopy of charge-carrier transport, recombination, and space-charge fields in CdTe heterostructures

    Energy Technology Data Exchange (ETDEWEB)

    Kuciauskas, Darius; Myers, Thomas H.; Barnes, Teresa M.; Jensen, Søren A.; Allende Motz, Alyssa M.

    2017-02-20

    From time- and spatially resolved optical measurements, we show that extended defects can have a large effect on the charge-carrier recombination in II-VI semiconductors. In CdTe double heterostructures grown by molecular beam epitaxy on the InSb (100)-orientation substrates, we characterized the extended defects and found that near stacking faults the space-charge field extends by 2-5 um. Charge carriers drift (with the space-charge field strength of 730-1,360 V cm-1) and diffuse (with the mobility of 260 +/- 30 cm2 V-1 s-1) toward the extended defects, where the minority-carrier lifetime is reduced from 560 ns to 0.25 ns. Therefore, the extended defects are nonradiative recombination sinks that affect areas significantly larger than the typical crystalline grains in II-VI solar cells. From the correlative time-resolved photoluminescence and second-harmonic generation microscopy data, we developed a band-diagram model that can be used to analyze the impact of extended defects on solar cells and other electronic devices.

  16. Space-charge compensation measurements in electron cyclotron resonance ion source low energy beam transport lines with a retarding field analyzer

    Energy Technology Data Exchange (ETDEWEB)

    Winklehner, D.; Leitner, D., E-mail: leitnerd@nscl.msu.edu; Cole, D.; Machicoane, G.; Tobos, L. [National Superconducting Cyclotron Laboratory, Michigan State University, East Lansing, Michigan 48824 (United States)

    2014-02-15

    In this paper we describe the first systematic measurement of beam neutralization (space charge compensation) in the ECR low energy transport line with a retarding field analyzer, which can be used to measure the potential of the beam. Expected trends for the space charge compensation levels such as increase with residual gas pressure, beam current, and beam density could be observed. However, the overall levels of neutralization are consistently low (<60%). The results and the processes involved for neutralizing ion beams are discussed for conditions typical for ECR injector beam lines. The results are compared to a simple theoretical beam plasma model as well as simulations.

  17. The role of charged residues in the transmembrane helices of monocarboxylate transporter 1 and its ancillary protein basigin in determining plasma membrane expression and catalytic activity

    OpenAIRE

    Manoharan, Christine; Wilson, Marieangela C.; Sessions, Richard B; Halestrap, Andrew P.

    2006-01-01

    Monocarboxylate transporters MCT1-MCT4 require basigin (CD147) or embigin (gp70), ancillary proteins with a glutamate residue in their single transmembrane (TM) domain, for plasma membrane (PM) expression and activity. Here we use site-directed mutagenesis and expression in COS cells or Xenopus oocytes to investigate whether this glutamate (Glu218 in basigin) may charge-pair with a positively charged TM-residue of MCT1. Such residues were predicted using a new molecular model of MCT1 based up...

  18. Exploration of Porphyrin-based Semiconductors for Negative Charge Transport Applications Using Synthetic, Spectroscopic, Potentiometric, Magnetic Resonance, and Computational Methods

    Science.gov (United States)

    Rawson, Jeffrey Scott

    Organic pi-conjugated materials are emerging as commercially relevant components in electronic applications that include transistors, light-emitting diodes, and solar cells. One requirement common to all of these functions is an aptitude for accepting and transmitting charges. It is generally agreed that the development of organic semiconductors that favor electrons as the majority carriers (n-type) lags behind the advances in hole transporting (p-type) materials. This shortcoming suggests that the design space for n-type materials is not yet well explored, presenting researchers with the opportunity to develop unconventional architectures. In this regard, it is worth noting that discrete molecular materials are demonstrating the potential to usurp the preeminent positions that pi-conjugated polymers have held in these areas of organic electronics research. This dissertation describes how an extraordinary class of molecules, meso-to-meso ethyne-bridged porphyrin arrays, has been bent to these new uses. Chapter one describes vis-NIR spectroscopic and magnetic resonance measurements revealing that these porphyrin arrays possess a remarkable aptitude for the delocalization of negative charge. In fact, the miniscule electron-lattice interactions exhibited in these rigid molecules allow them to host the most vast electron-polarons ever observed in a pi-conjugated material. Chapter two describes the development of an ethyne-bridged porphyrin-isoindigo hybrid chromophore that can take the place of fullerene derivatives in the conventional thin film solar cell architecture. Particularly noteworthy is the key role played by the 5,15-bis(heptafluoropropyl)porphyrin building block in the engineering of a chromophore that, gram for gram, is twice as absorptive as poly(3-hexyl)thiophene, exhibits a lower energy absorption onset than this polymer, and yet possesses a photoexcited singlet state sufficiently energetic to transfer a hole to this polymer. Chapter three describes

  19. Predictive DFT-based approaches to charge and spin transport in single-molecule junctions and two-dimensional materials: successes and challenges.

    Science.gov (United States)

    Quek, Su Ying; Khoo, Khoong Hong

    2014-11-18

    CONSPECTUS: The emerging field of flexible electronics based on organics and two-dimensional (2D) materials relies on a fundamental understanding of charge and spin transport at the molecular and nanoscale. It is desirable to make predictions and shine light on unexplained experimental phenomena independently of experimentally derived parameters. Indeed, density functional theory (DFT), the workhorse of first-principles approaches, has been used extensively to model charge/spin transport at the nanoscale. However, DFT is essentially a ground state theory that simply guarantees correct total energies given the correct charge density, while charge/spin transport is a nonequilibrium phenomenon involving the scattering of quasiparticles. In this Account, we critically assess the validity and applicability of DFT to predict charge/spin transport at the nanoscale. We also describe a DFT-based approach, DFT+Σ, which incorporates corrections to Kohn-Sham energy levels based on many-electron calculations. We focus on single-molecule junctions and then discuss how the important considerations for DFT descriptions of transport can differ in 2D materials. We conclude that when used appropriately, DFT and DFT-based approaches can play an important role in making predictions and gaining insight into transport in these materials. Specifically, we shall focus on the low-bias quasi-equilibrium regime, which is also experimentally most relevant for single-molecule junctions. The next question is how well can the scattering of DFT Kohn-Sham particles approximate the scattering of true quasiparticles in the junction? Quasiparticles are electrons (holes) that are surrounded by a constantly changing cloud of holes (electrons), but Kohn-Sham particles have no physical significance. However, Kohn-Sham particles can often be used as a qualitative approximation to quasiparticles. The errors in standard DFT descriptions of transport arise primarily from errors in the Kohn-Sham energy levels

  20. Large-scale atomistic and quantum-mechanical simulations of a Nafion membrane: Morphology, proton solvation and charge transport

    Directory of Open Access Journals (Sweden)

    Pavel V. Komarov

    2013-09-01

    Full Text Available Atomistic and first-principles molecular dynamics simulations are employed to investigate the structure formation in a hydrated Nafion membrane and the solvation and transport of protons in the water channel of the membrane. For the water/Nafion systems containing more than 4 million atoms, it is found that the observed microphase-segregated morphology can be classified as bicontinuous: both majority (hydrophobic and minority (hydrophilic subphases are 3D continuous and organized in an irregular ordered pattern, which is largely similar to that known for a bicontinuous double-diamond structure. The characteristic size of the connected hydrophilic channels is about 25–50 Å, depending on the water content. A thermodynamic decomposition of the potential of mean force and the calculated spectral densities of the hindered translational motions of cations reveal that ion association observed with decreasing temperature is largely an entropic effect related to the loss of low-frequency modes. Based on the results from the atomistic simulation of the morphology of Nafion, we developed a realistic model of ion-conducting hydrophilic channel within the Nafion membrane and studied it with quantum molecular dynamics. The extensive 120 ps-long density functional theory (DFT-based simulations of charge migration in the 1200-atom model of the nanochannel consisting of Nafion chains and water molecules allowed us to observe the bimodality of the van Hove autocorrelation function, which provides the direct evidence of the Grotthuss bond-exchange (hopping mechanism as a significant contributor to the proton conductivity.

  1. Charge transfer and polarization for chloride ions bound in ClC transport proteins: natural bond orbital and energy decomposition analyses.

    Science.gov (United States)

    Church, Jonathan; Pezeshki, Soroosh; Davis, Christal; Lin, Hai

    2013-12-19

    ClC transport proteins show a distinct "broken-helix" architecture, in which certain α-helices are oriented with their N-terminal ends pointed toward the binding sites where the chloride ions are held extensively by the backbone amide nitrogen atoms from the helices. To understand the effectiveness of such binding structures, we carried out natural bond orbital analysis and energy decomposition analysis employing truncated active-site model systems for the bound chloride ions along the translocation pore of the EcClC proteins. Our results indicated that the chloride ions are stabilized in such a binding environment by electrostatic, polarization, and charge-transfer interactions with the backbone and a few side chains. Up to ~25% of the formal charges of the chloride ions were found smeared out to the surroundings primarily via charge transfer from the chloride's lone pair n(Cl) orbitals to the protein's antibonding σ*(N-H) or σ*(O-H) orbitals; those σ* orbitals are localized at the polar N-H and O-H bonds in the chloride's first solvation shells formed by the backbone amide groups and the side chains of residues Ser107, Arg147, Glu148, and Tyr445. Polarizations by the chloride ions were dominated by the redistribution of charge densities among the π orbitals and lone pair orbitals of the protein atoms, in particular the atoms of the backbone peptide links and of the side chains of Arg147, Glu148, and Tyr445. The substantial amounts of electron density involved in charge transfer and in polarization were consistent with the large energetic contributions by the two processes revealed by the energy decomposition analysis. The significant polarization and charge-transfer effects may have impacts on the mechanisms and dynamics of the chloride transport by the ClC proteins.

  2. Magnetization, Charge Transport , and Stripe Phases in Nd5/3Sr1/3NiO4+δ Single Crystal

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, J.Z.; Hucker, M.

    2006-01-01

    Stripe phases, in which doped charges are localized along domain walls between antiferromagnetic insulating regions, provide a framework for the electronic structure of doped antiferromagnets such as the superconducting layered copper-oxides. Layered nickel-oxides, such as Nd2–χSrχNiO4, though non-superconducting, exhibit stripe phases in which charges are more localized, resulting in higher charge density modulation amplitudes than their cuprate analogs, thus are more amenable for experimental investigations. We study the magnetic and electric-transport properties of a Nd5/3Sr1/3NiO4+δ single crystal by means of magnetic susceptibility, isothermal magnetization, and electric resistivity measurements. We observe a transition of the magnetic susceptibility with applied field parallel to the c-axis at T ≈ 15 K, which is due to the long-range ordering of Nd3+ magnetic moments. A transition of the in-plane resistivity (ρab) is observed at T ≈ 230 K, which indicates the charge stripe ordering that has also been observed in La2–χSrχNiO4 at about the same temperature. The out-of-plane resistivity (ρc) exhibits a milder transition at T ≈ 200 K. After the stripe phase transition takes place, the electronic transport exhibits variable range hopping behavior. The resistivity anisotropy (ρc /ρab) shows a sharp drop at the ρab transition temperature with decreasing temperature, which indicates the strong localization of charge carriers in the ab-plane as charge stripes become statically ordered and the system becomes less two-dimensional electronically. Our results are in support of the stripe phase picture of the electronic structure in layered metal-oxides..

  3. Optical and charge transport properties of N-butyl-1,8-naphthalimide derivatives as organic light-emitting materials: A theoretical study

    Energy Technology Data Exchange (ETDEWEB)

    Sun, Fuyu [College of Physical and Electronic and Information Engineering, Chifeng University, Chifeng 024000 (China); Jin, Ruifa, E-mail: Ruifajin@163.com [College of Chemistry and Chemical Engineering, Chifeng University, Chifeng 024000 (China)

    2014-05-01

    A series of N-butyl-1,8-naphthalimide derivatives have been designed to explore their optical, electronic, and charge transport properties as charge transport and/or luminescent materials for organic light-emitting diodes (OLEDs). The frontier molecular orbitals (FMOs) analysis has turned out that the vertical electronic transitions of absorption and emission are characterized as intramolecular charge transfer (ICT). The calculated results show that the optical and electronic properties of N-butyl-1,8-naphthalimide derivatives are affected by the substituent groups in 4-position of 1,8-naphthalimide ring. Our results suggest that N-butyl-1,8-naphthalimide derivatives with biphenyl (1), 2-phenylthiophene (2), 2-(thiophen-2-yl)thiophene (3), 2,3-dihydrothieno[3,4-b][1,4]dioxine (4), 2-phenyl-1,3,4-oxadiazole (5), benzo[c][1,2,5]thiadiazole (6), benzo[c]thiophene (7), and benzo[d]thieno[3,2-b]thiophene (8) fragments are expected to be promising candidates for luminescent materials for OLEDs, particularly for 1–3 and 5. In addition, 7 and 8 can be used as promising hole transport materials for OLEDs. - Highlights: • A series of N-butyl-1,8-naphthalimide derivatives is investigated. • Optical and electronic properties are affected by their substituent groups. • The vertical electronic transitions are characterized as intramolecular charge transfer. • All derivatives are promising luminescent materials for OLEDs. • Some derivatives can be used as promising hole transport materials for OLEDs.

  4. Synthesis and Charge Transport Properties of Polymers Derived from Oxidation of 1-H-1’(6-pyrrol-1-yl)-hexyl-4,4’-bipyridinium

    Science.gov (United States)

    1988-08-15

    platinized poly(3- methylthiophene),7b a viologen /quinone polymer, 9 ferrocyanide-loaded protonated poly(4-vinylpyridine),l 0 and electroactive metal oxides...article describes the synthesis and electrochemical properties of redox polymers, having a poly- pyrrole backbone and viologen subunits, derived from...study aspects of the charge transport behavior of the viologen redox system. Poly(P-V-Me2 ) and poly(P-V-H2+ ) have been used to investigate the

  5. Investigation of electric charge transport in conjugated polymer P3HT: PCBM solar cell with temperature dependent current and capacitance measurements

    Energy Technology Data Exchange (ETDEWEB)

    Yu, Peiqing; Mencaraglia, Denis; Darga, Arouna; Migan, Anne [Laboratoire de Genie Electrique de Paris, CNRS UMR 8507, SUPELEC, UPMC, Universite Paris VI, Universite Paris-Sud, 11 Rue Joliot Curie, Plateau de Moulon, 91192 Gif-Sur-Yvette Cedex (France); Rabdbeh, Roshanak; Ratier, Bernard; Moliton, Andre [Institut Carnot XLim, UMR 6172, CNRS, Universite de Limoges, 123 Avenue Albert Thomas, 87060 Limoges Cedex (France)

    2010-04-15

    We investigated quantitatively the electronic transport properties of a bulk heterojunction polymer/fullerene solar cell, based on structure Glass/ITO/P3HT:PCBM/Al. The current-voltage I-V characteristics in the intermediate positive bias and temperature regime (0.2 V {<=} V {<=} 1.5 V, 180 K {<=} T {<=} 250 K) can be well fitted by a modified Poole-Frenkel PF detrapping model. Combining these results with the high frequency capacitance measurements, we could then derive independently the absorber thickness and its dielectric constant. At low temperature (80 K {<=} T {<=} 170 K), the I-V data can be well accounted for with Space Charge Limited Current (SCLC) regimes. At intermediate positive bias (1 V {<=} V {<=} 2.3 V), the current is dominated by the trapped space charges with an exponential traps distribution, while at high positive bias (2.5 V {<=} V {<=} 4 V), the space charges due to injected free carrier play an important role for the conduction. From the fits to the two different SCLC models, we could then extract the electrically active defects parameters controlling the transport. These parameters were confirmed by space charge capacitance spectroscopy (copyright 2010 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  6. Generation-dependent charge carrier transport in Cu(In,Ga)Se2/CdS/ZnO thin-film solar-cells

    Science.gov (United States)

    Nichterwitz, Melanie; Caballero, Raquel; Kaufmann, Christian A.; Schock, Hans-Werner; Unold, Thomas

    2013-01-01

    Cross section electron-beam induced current (EBIC) and illumination-dependent current voltage (IV) measurements show that charge carrier transport in Cu(In,Ga)Se2 (CIGSe)/CdS/ZnO solar-cells is generation-dependent. We perform a detailed analysis of CIGSe solar cells with different CdS layer thicknesses and varying Ga-content in the absorber layer. In conjunction with numerical simulations, EBIC and IV data are used to develop a consistent model for charge and defect distributions with a focus on the heterojunction region. The best model to explain our experimental data is based on a p+ layer at the CIGSe/CdS interface leading to generation-dependent transport in EBIC at room temperature. Acceptor-type defect states at the CdS/ZnO interface cause a significant reduction of the photocurrent in the red-light illuminated IV characteristics at low temperatures (red kink effect). Shallow donor-type defect states at the p+ layer/CdS interface of some grains of the absorber layer are responsible for grain specific, i.e., spatially inhomogeneous, charge carrier transport observed in EBIC.

  7. Self-assembly, redox activity, and charge transport of functional surface nano-architectures by molecular design

    Science.gov (United States)

    Skomski, Daniel

    inter-layer charge transport allowed electronic property characterization with the scanning tunneling microscope, demonstrating a narrowing of the film bandgap with increasing thickness which evidenced electron conjugation in the film. These results have advanced our understanding of supramolecular self-assembly at surfaces and how it can impact future technologies from organic-based materials.

  8. Synthesis, photophysical and charge-transporting properties of a novel asymmetric indolo [3,2-b]carbazole derivative containing benzothiazole and diphenylamino moieties

    Science.gov (United States)

    Shi, Heping; Yuan, Jiandong; Dong, Xiuqing; Cheng, Fangqin

    2014-12-01

    A novel asymmetric donor-π-donor-π-acceptor compound, 2-benzothiazolyl-8-diphenylamino-5,11-dihexylindolo[3,2-b]carbazole (BDDAICZ), has been successfully synthesized by introducing a benzothiazole moiety (as an electron-acceptor) and a diphenylamino moiety (as an electron-donor) to 2-position and 8-position of indolo[3,2-b]carbazole moiety (as a skeleton and an electron-donor), and characterized by elemental analysis, 1H NMR, 13C NMR and MS. The thermal, electrochemical properties of BDDAICZ were characterized by thermogravimetric analysis combined with electrochemistry. The absorption and emission spectra of BDDAICZ was experimentally determined in several solvents and computed using density functional theory (DFT) and time-dependent density functional theory (TDDFT). The calculated absorption and emission wavelengths are coincident with the measured data. The ionization potential (IP), the electron affinity (EA) and reorganization energy of BDDAICZ were also investigated using density functional theory (DFT). Charge-transporting properties of BDDAICZ were characterized by OLEDs devices fabricated by using it as charge-transport layers. The results show that BDDAICZ has excellent thermal stability, electrochemical stability and hole-transporting properties, indicating its potential application as a hole-transporting material in OLEDs devices.

  9. Effect of doping- and field-induced charge carrier density on the electron transport in nanocrystalline ZnO.

    Science.gov (United States)

    Hammer, Maria S; Rauh, Daniel; Lorrmann, Volker; Deibel, Carsten; Dyakonov, Vladimir

    2008-12-03

    The charge transport properties of thin films of sol-gel processed undoped and Al-doped zinc oxide nanoparticles with variable doping level between 0.8 and 10 at.% were investigated. The x-ray diffraction studies revealed a decrease of the average crystallite sizes in highly doped samples. We provide estimates of the conductivity and the resulting charge carrier densities with respect to the doping level. The increase of charge carrier density due to extrinsic doping was compared to the accumulation of charge carriers in field effect transistor structures. This allowed us to assess the scattering effects due to extrinsic doping on the electron mobility. The latter decreases from 4.6 × 10(-3) to 4.5 × 10(-4) cm(2) V(-1) s(-1) with increasing doping density. In contrast, the accumulation leads to an increasing mobility up to 1.5 × 10(-2) cm(2) V(-1) s(-1). The potential barrier heights related to grain boundaries between the crystallites were derived from temperature dependent mobility measurements. The extrinsic doping initially leads to a grain boundary barrier height lowering, followed by an increase due to doping-induced structural defects. We conclude that the conductivity of sol-gel processed nanocrystalline ZnO:Al is governed by an interplay of the enhanced charge carrier density and the doping-induced charge carrier scattering effects, achieving a maximum at 0.8 at.% in our case.

  10. Charge-carrier transport in epitactical strontium titanate layers for the application in superconducting components; Ladungstraegertransport in epitaktischen Strontiumtitanat-Schichten fuer den Einsatz in supraleitenden Bauelementen

    Energy Technology Data Exchange (ETDEWEB)

    Grosse, Veit

    2011-02-01

    In this thesis thin STO layers were epitactically deposited on YBCO for a subsequent electrical characterization. YBCO layers with a roughness of less than 2 nm (RMS), good out-of-plane orientation with a half-width in the rocking curve in the range (0.2..0.3) at only slightly diminished critical temperature could be reached. The STO layers exhibited also very good crystallographic properties. The charge-carrier transport in STO is mainly dominated by interface-limited processes. By means of an in thesis newly developed barrier model thereby the measured dependencies j(U,T) respectively {sigma}(U,T) could be described very far-reachingly. At larger layer thicknesses and low temperatures the charge-carrier transport succeeds by hopping processes. So in the YBCO/STO/YBCO system the variable-range hopping could be identified as dominating transport process. Just above U>10 V a new behaviour is observed, which concerning its temperature dependence however is also tunnel-like. The STO layers exhibit here very large resistances, so that fields up to 10{sup 7}..10{sup 8} V/m can be reached without flowing of significant leakage currents through the barrier. In the system YBCO/STO/Au the current transport can be principally in the same way as in the YBCO/STO/YBCO system. The special shape and above all the asymmetry of the barrier however work out very distinctly. It could be shown that at high temperatures according to the current direction a second barrier on the opposite electrode must be passed. So often observed breakdown effects can be well described. For STO layer-thicknesses in the range around 25 nm in the whole temperature range studied inelastic tunneling over chains of localized states was identified as dominating transport process. It could however for the first time be shown that at very low temperatures in the STO layers Coulomb blockades can be formed.

  11. Charge transport and magnetization profile at the interface between the correlated metal CaRuO3 and the antiferromagnetic insulator CaMnO3

    Energy Technology Data Exchange (ETDEWEB)

    Freeland, J. W. [Argonne National Laboratory (ANL); Chakhalian, J. [University of Arkansas; Boris, A. V. [Max-Planck-Institut fur Feskorperforschung, Stuttgart, Germany; Tonnerre, J.-M. [CNRS, France; Kavich, J. J. [University of Illinois, Chicago; Yordanov, P. [Max-Planck-Institut fur Feskorperforschung, Stuttgart, Germany; Grenier, S. [CNRS, Grenoble, France; Lee, Ho Nyung [ORNL; Keimer, Bernhard [Max-Planck-Institut fur Feskorperforschung, Stuttgart, Germany

    2010-01-01

    A combination of spectroscopic probes was used to develop a detailed experimental description of the transport and magnetic properties of superlattices composed of the paramagnetic metal CaRuO3 and the antiferromagnetic insulator CaMnO3. The charge carrier density and Ru valence state in the superlattices are not significantly different from those of bulk CaRuO3. The small charge transfer across the interface implied by these observations confirms predictions derived from density functional calculations. However, a ferromagnetic polarization due to canted Mn spins penetrates 3-4 unit cells into CaMnO3, far exceeding the corresponding predictions. The discrepancy may indicate the formation of magnetic polarons at the interface.

  12. Charge transport in zirconium doped anatase nanowires dye-sensitized solar cells: Trade-off between lattice strain and photovoltaic parameters

    Energy Technology Data Exchange (ETDEWEB)

    Archana, P. S.; Gupta, Arunava [Department of Chemistry, University of Alabama, 250 Hackberry Lane, Shelby hall, Tuscaloosa 35401 Alabama (United States); Yusoff, Mashitah M.; Jose, Rajan, E-mail: rjose@ump.edu.my [Faculty of Industrial Sciences and Technology, Universiti Malaysia Pahang, 26300 Kuantan (Malaysia)

    2014-10-13

    Zirconium (Zr) is doped up to 5 at. % in anatase TiO{sub 2} nanowires by electrospinning and used as working electrode in dye-sensitized solar cells. Variations observed in the photovoltaic parameters were correlated by electrochemical impedance spectroscopy, open circuit voltage decay, and X-ray diffraction measurements. Results show that homovalent substitution of Zr in TiO{sub 2} increased the chemical capacitance and electron diffusion coefficient which in turn decreased charge transport resistance and charge transit time. However, lattice strain due to size mismatch between the Zr{sup 4+} and Ti{sup 4+} ions decreased open circuit voltage and fill factor thereby setting a trade-off between doping concentration and photovoltaic properties.

  13. Photovoltaic Properties in Interpenetrating Heterojunction Organic Solar Cells Utilizing MoO3 and ZnO Charge Transport Buffer Layers

    Directory of Open Access Journals (Sweden)

    Tetsuro Hori

    2010-11-01

    Full Text Available Organic thin-film solar cells with a conducting polymer (CP/fullerene (C60 interpenetrating heterojunction structure, fabricated by spin-coating a CP onto a C60 deposit thin film, have been investigated and demonstrated to have high efficiency. The photovoltaic properties of solar cells with a structure of indium-tin-oxide/C60/ poly(3-hexylthiophene (PAT6/Au have been improved by the insertion of molybdenum trioxide (VI (MoO3 and zinc oxide charge transport buffer layers. The enhanced photovoltaic properties have been discussed, taking into consideration the ground-state charge transfer between PAT6 and MoO3 by measurement of the differential absorption spectra and the suppressed contact resistance at the interface between the organic and buffer layers.

  14. Effects of Molecular Structure on Intramolecular Charge Carrier Transport in Dithieno [3,2-b: 2,3-d] Pyrrole-Based Conjugated Copolymers

    Directory of Open Access Journals (Sweden)

    Yoshihito Honsho

    2012-01-01

    Full Text Available Intramolecular mobility of positive charge carriers in conjugated polymer films based on dithieno [2,3-b: 2,3-d] pyrrole (DTP is studied by time-resolved microwave conductivity (TRMC. A series of DTP homopolymer and copolymers combined with phenyl, 2,2-biphenyl, thiophene, 2,2-bithiophene, and 9,9-dioctylfluorene were synthesized by Suzuki-Miyaura and Yamamoto coupling reactions. Polymers containing DTP unit are reported to show high value of hole mobility measured by FET method, and this type of polymers is expected to have stable HOMO orbitals which are important for hole transportation. Among these copolymers, DTP coupled with 9,9-dioctylfluorene copolymer showed the highest charge carrier mobility as high as 1.7 cm2/Vs, demonstrating an excellent electrical property on rigid copolymer backbones.

  15. A high-fidelity multiphysics model for the new solid oxide iron-air redox battery part I: Bridging mass transport and charge transfer with redox cycle kinetics

    Energy Technology Data Exchange (ETDEWEB)

    Jin, XF; Zhao, X; Huang, K

    2015-04-15

    A high-fidelity two-dimensional axial symmetrical multi-physics model is described in this paper as an effort to simulate the cycle performance of a recently discovered solid oxide metal-air redox battery (SOMARB). The model collectively considers mass transport, charge transfer and chemical redox cycle kinetics occurring across the components of the battery, and is validated by experimental data obtained from independent research. In particular, the redox kinetics at the energy storage unit is well represented by Johnson-Mehl-Avrami-Kolmogorov (JIVIAK) and Shrinking Core models. The results explicitly show that the reduction of Fe3O4 during the charging cycle limits the overall performance. Distributions of electrode potential, overpotential, Nernst potential, and H-2/H2O-concentration across various components of the battery are also systematically investigated. (C) 2015 Elsevier B.V. All rights reserved.

  16. A Quasi-Solid State DSSC with 10.1% Efficiency through Molecular Design of the Charge-Separation and -Transport

    Science.gov (United States)

    Suzuka, Michio; Hayashi, Naoki; Sekiguchi, Takashi; Sumioka, Kouichi; Takata, Masakazu; Hayo, Noriko; Ikeda, Hiroki; Oyaizu, Kenichi; Nishide, Hiroyuki

    2016-06-01

    Organic-based solar cells potentially offer a photovoltaic module with low production costs and low hazard risk of the components. We report organic dye-sensitized solar cells, fabricated with molecular designed indoline dyes in conjunction with highly reactive but robust nitroxide radical molecules as redox mediator in a quasi-solid gel form of the electrolyte. The cells achieve conversion efficiencies of 10.1% at 1 sun, and maintain the output performance even under interior lighting. The indoline dyes, customized by introducing long alkyl chains, specifically interact with the radical mediator to suppress a charge-recombination process at the dye interface. The radical mediator also facilitates the charge-transport with remarkably high electron self-exchange rate even in the quasi-solid state electrolyte to lead to a high fill factor.

  17. Design of a two-ion-source (2-IS) beam transport line for the production of multi charged radioactive ion beams

    CERN Document Server

    Banerjee, V; Bandyopadhyay, A; Chattopadhyay, S; Polley, A; Nakagawa, T; Kamigaito, O; Goto, A; Yano, Y

    2000-01-01

    A 'two-ion-source' beam transport line between a surface ionization source and a 6.4 GHz on-line Electron Cyclotron Resonance Ion Source (ECRIS) for the production of multi-charged radioactive ions has been designed. The 1 sup + ions from the surface ionization source are decelerated and focused onto the ECRIS plasma so that they can be efficiently trapped there and further ionized to charge state q>1 sup +. A scheme for stepwise and gradual deceleration of the 1 sup + ion beam consisting of a multi-electrode decelerator and a tuning electrode placed before the ECRIS has been optimized. The beam dynamics calculations show that the 1 sup + beam decelerated to energies of 20-50 eV could be focused to a spot size smaller than the radial dimensions of the ECR plasma zone.

  18. Thiophene-Functionalized Hybrid Perovskite Microrods and their Application in Photodetector Devices for Investigating Charge Transport Through Interfaces in Particle-Based Materials.

    Science.gov (United States)

    Kollek, Tom; Wurmbrand, Daniel; Birkhold, Susanne T; Zimmermann, Eugen; Kalb, Julian; Schmidt-Mende, Lukas; Polarz, Sebastian

    2017-01-11

    Particle-based semiconductor materials are promising constituents of future technologies. They are described by unique features resulting from the combination of discrete nanoparticle characteristics and the emergence of cooperative phenomena based on long-range interaction within their superstructure. (Nano)particles of outstanding quality with regards to size and shape can be prepared via colloidal synthesis using appropriate capping agents. The classical capping agents are electrically insulating, which impedes particle-particle electronic communication. Consequently, there exists a high demand for realizing charge transport through interfaces especially for semiconductors of relevance like hybrid perovskites (HYPEs), for example, CH3NH3PbI3 (MAPI) as one of the most prominent representatives. Of particular interest are crystals in the micrometer range, as they possess synergistic advantages of single crystalline bulk properties, shape control as well as the possibility of being functionalized. Here we provide a synthetic strategy toward thiophene-functionalized single crystalline MAPI microrods originating from the single source precursor CH3NH3PbI3TEG2 (TEG = triethylene glycol). In the dark, the microrods show enhanced charge transport characteristics of holes over 2 orders of magnitude compared to microscale cuboids with insulating alkyl surface modifiers and nonfunctionalized random sized particles. In large-area prototype photodetector devices (2.21 cm(2)), the thiophene functionalization improves the response times because of the interparticle charge transport (tON = 190 ms, tOFF = 430 ms) compared to alkyl-functionalized particles (tON = 1055 ms, tOFF = 60 ms), at similar responsivities of 0.65 and 0.71 mA W(-1), respectively. Further, the surface functionalization and crystal grains on the micrometer scale improve the device stability. Therefore, this study provides clear evidence for the interplay and importance of crystal size, shape and surface

  19. Theoretical investigation of electronic structure and charge transport property of 9,10-distyrylanthracene (DSA) derivatives with high solid-state luminescent efficiency.

    Science.gov (United States)

    Wang, Lijuan; Xu, Bin; Zhang, Jibo; Dong, Yujie; Wen, Shanpeng; Zhang, Houyu; Tian, Wenjing

    2013-02-21

    The electronic structure and charge transport property of 9,10-distyrylanthracene (DSA) and its derivatives with high solid-state luminescent efficiency were investigated by using density functional theory (DFT). The impact of substituents on the optimized structure, reorganization energy, ionization potential (IP) and electronic affinity (EA), frontier orbitals, crystal packing, transfer integrals and charge mobility were explored based on Marcus theory. It was found that the hole mobility of DSA was 0.21 cm(2) V(-1) s(-1) while the electron mobility was 0.026 cm(2) V(-1) s(-1), which were relatively high due to the low reorganization energies and high transfer integrals. The calculated results showed that the charge transport property of these compounds can be significantly tuned via introducing different substituents to DSA. When one electron-withdrawing group (cyano group) was introduced into DSA, DSA-CN exhibited hole mobility of 0.14 cm(2) V(-1) s(-1) which was on the same order of that of DSA. However, the electron mobility of DSA-CN decreased to 8.14 × 10(-4) cm(2) V(-1) s(-1) due to the relatively large reorganization energy and disadvantageous transfer integral. The effect of electron-donating substituents was investigated by introducing methoxy group and tertiary butyl into DSA. DSA-OCH(3) and DSA-TBU showed much lower charge mobility than DSA resulting from the steric hindrance of substituents. On the other hand, both of them exhibited balanced transport properties (for DSA-OCH(3), the hole and electron mobility was 0.0026 and 0.0027 cm(2) V(-1) s(-1); for DSA-TBU, the hole and electron mobility was 0.045 and 0.012 cm(2) V(-1) s(-1)) because of their similar transfer integrals for both hole and electron. DSA and its derivatives were supposed to be one of the most excellent emissive materials for organic electroluminescent applications because of their high charge mobility and high solid-state luminescent efficiency.

  20. Carbon, Nitrogen, and Chalcogen Substitution Effects on 2,1,3-Benzothiadiazole Derivative: Theoretical Investigations of Electronic,Optical, and Charge Transport Properties

    Institute of Scientific and Technical Information of China (English)

    Bo Hu; Chan Yao; Qing-wei Wang; Hao Zhang; Jian-kang Yu

    2012-01-01

    A series of CH2,NH,O,and Se substituted 2,1,3-benzothiadiazole derivatives have been designed and investigated computationally to elucidate their potential as organic light-emitting materials for organic light-emitting diodes.Both ab initio Hartree-Fock and hybrid density functional methods are used.It is found that adjusting the central aromatic ring by replacing S by CH2,NH,O,and Se makes it possible to fine-tune the electronic,optical,and charge transport properties of the pristine molecule.

  1. Photovoltaic Properties in Interpenetrating Heterojunction Organic Solar Cells Utilizing MoO3 and ZnO Charge Transport Buffer Layers

    OpenAIRE

    Tetsuro Hori; Hiroki Moritou; Naoki Fukuoka; Junki Sakamoto; Akihiko Fujii; Masanori Ozaki

    2010-01-01

    Organic thin-film solar cells with a conducting polymer (CP)/fullerene (C60) interpenetrating heterojunction structure, fabricated by spin-coating a CP onto a C60 deposit thin film, have been investigated and demonstrated to have high efficiency. The photovoltaic properties of solar cells with a structure of indium-tin-oxide/C60/ poly(3-hexylthiophene) (PAT6)/Au have been improved by the insertion of molybdenum trioxide (VI) (MoO3) and zinc oxide charge transport buffer layers. The enhanced p...

  2. Impact of unbalanced charge transport on the efficiency of normal and inverted solar cells (Applied Physics Letters 100 (013306))

    NARCIS (Netherlands)

    Kotlarski, J.D.; Blom, P.W.M.

    2012-01-01

    In a normal solar cell, most charge carriers are generated close to the anode, such that electrons have to travel a longer distance as compared to the holes. In an inverted solar cell, holes have to travel a longer distance. We use a combined optical and electronic model to simulate the effect of un

  3. Particle-based Full-band Approach for Fast Simulation of Charge Transport in Si, GaAs, and InP

    Directory of Open Access Journals (Sweden)

    Marco Saraniti

    2002-01-01

    Full Text Available We discuss the application of the fullband cellular automaton (CA method for the simulation of charge transport in several semiconductors. Basing the selection of the state after scattering on simple look-up tables, the approach is physically equivalent to the full band Monte Carlo (MC approach but is much faster. Furthermore, the structure of the pre-tabulated transition probabilities naturally allows for an extension of the model to fully anisotropic scattering without additional computational burden. Simulation results of transport of electrons and holes in several materials are discussed, with particular emphasis on the transient response of photo-generated carriers in InP and GaAs. Finally, a discussion on parallel algorithms is presented, for the implementation of the code on workstation clusters.

  4. Interpreting equilibrium-conductivity and conductivity-relaxation measurements to establish thermodynamic and transport properties for multiple charged defect conducting ceramics.

    Science.gov (United States)

    Zhu, Huayang; Ricote, Sandrine; Coors, W Grover; Kee, Robert J

    2015-01-01

    A model-based interpretation of measured equilibrium conductivity and conductivity relaxation is developed to establish thermodynamic, transport, and kinetics parameters for multiple charged defect conducting (MCDC) ceramic materials. The present study focuses on 10% yttrium-doped barium zirconate (BZY10). In principle, using the Nernst-Einstein relationship, equilibrium conductivity measurements are sufficient to establish thermodynamic and transport properties. However, in practice it is difficult to establish unique sets of properties using equilibrium conductivity alone. Combining equilibrium and conductivity-relaxation measurements serves to significantly improve the quantitative fidelity of the derived material properties. The models are developed using a Nernst-Planck-Poisson (NPP) formulation, which enables the quantitative representation of conductivity relaxations caused by very large changes in oxygen partial pressure.

  5. Normal solution and transport coefficients to the Enskog-Landau kinetic equation for a two-component system of charged hard spheres The Chapman-Enskog method

    CERN Document Server

    Kobryn, A E; Tokarchuk, M V

    1999-01-01

    An Enskog-Landau kinetic equation for a many-component system of charged hard spheres is proposed. It has been obtained from the Liouville equation with modified boundary conditions by the method of nonequilibrium statistical operator. On the basis of this equation the normal solutions and transport coefficients such as bulk kappa and shear eta viscosities, thermal conductivity lambda, mutual diffusion D^{\\alpha\\beta} and thermal diffusion D_T^\\alpha have been obtained for a binary mixture in the first approximation using the Chapman-Enskog method. Numerical calculations of all transport coefficients for mixtures Ar-Kr, Ar-Xe, Kr-Xe with different concentrations of compounds have been evaluated for the cases of absence and presence of long-range Coulomb interactions. The results are compared with those obtained from other theories and experiment.

  6. Transport of ARS-labeled hydroxyapatite nanoparticles in saturated granular media is influenced by surface charge variability even in the presence of humic acid

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Dengjun [Key Laboratory of Soil Environment and Pollution Remediation, Institute of Soil Science, Chinese Academy of Sciences, No. 71 East Beijing Road, Nanjing 210008 (China); Graduate School of the Chinese Academy of Sciences, Beijing 100049 (China); Bradford, Scott A. [U.S. Salinity Laboratory, Agricultural Research Service, United States Department of Agriculture, 450 W. Big Springs Road, Riverside, CA 92507 (United States); Harvey, Ronald W. [U.S. Geological Survey, 3215 Marine Street, Boulder, CO 80303 (United States); Hao, Xiuzhen [Key Laboratory of Soil Environment and Pollution Remediation, Institute of Soil Science, Chinese Academy of Sciences, No. 71 East Beijing Road, Nanjing 210008 (China); Zhou, Dongmei, E-mail: dmzhou@issas.ac.cn [Key Laboratory of Soil Environment and Pollution Remediation, Institute of Soil Science, Chinese Academy of Sciences, No. 71 East Beijing Road, Nanjing 210008 (China)

    2012-08-30

    Highlights: Black-Right-Pointing-Pointer The transport and retention kinetics of ARS-labeled hydroxyapatite nanoparticles (ARS-nHAP) were investigated over a range of ionic strengths in the presence of humic acid. Black-Right-Pointing-Pointer A two-site kinetic attachment model predicted both the breakthrough curves and retention profiles of ARS-nHAP quite well. Black-Right-Pointing-Pointer The retention profiles of ARS-nHAP exhibited hyperexponential shapes for all the test conditions. Black-Right-Pointing-Pointer Surface charge heterogeneities on the collector surfaces and especially within the ARS-nHAP population contributed to hyperexponential retention profiles. - Abstract: Hydroxyapatite nanoparticle (nHAP) is increasingly being used to remediate soils and water polluted by metals and radionuclides. The transport and retention of Alizarin red S (ARS)-labeled nHAP were investigated in water-saturated granular media. Experiments were carried out over a range of ionic strength (I{sub c}, 0-50 mM NaCl) conditions in the presence of 10 mg L{sup -1} humic acid. The transport of ARS-nHAP was found to decrease with increasing suspension I{sub c} in part, because of enhanced aggregation and chemical heterogeneity. The retention profiles (RPs) of ARS-nHAP exhibited hyperexponential shapes (a decreasing rate of retention with increasing transport distance) for all test conditions, suggesting that some of the attachment was occurring under unfavorable conditions. Surface charge heterogeneities on the collector surfaces and especially within the ARS-nHAP population were contributing causes for the hyperexponential RPs. Consideration of the effect(s) of I{sub c} in the presence of HA is needed to improve the efficacy of nHAP for scavenging metals and actinides in real soils and groundwater environments.

  7. Charge Transfer Modulated Self-Assembly in Poly(aryl ether) Dendron Derivatives with Improved Stability and Transport Characteristics.

    Science.gov (United States)

    Satapathy, Sitakanta; Prasad, Edamana

    2016-10-05

    Alteration of native gelation properties of anthracene and pyrene cored first generation poly(aryl ether) dendrons, G1-An and G1-Py, by introducing a common acceptor, 2,4,7-trinitro-9H-fluoren-9-one (TNF), results in forming charge transfer gels in long chain alcoholic solvents. This strategy leads to significant perturbation of optical and electronic properties within the gel matrix. Consequently, a noticeable increase of their electrical conductivities is observed, making these poly(aryl ether) dendron based gels potential candidates for organic electronics. While the dc-conductivity (σ) value for the native gel from G1-An is 2.8 × 10(-4) S m(-1), the value increased 3 times (σ = 8.7 × 10(-4) S m(-1)) for its corresponding charge transfer gel. Further, the dc-conductivity for the native gel self-assembled from G1-Py dramatically enhanced by approximately an order of magnitude from 4.9 × 10(-4) to 1.3 × 10(-3) S m(-1), under the influence of an acceptor. Apart from H-bonding and π···π interactions, charge transfer results in the formation of a robust 3D network of fibers, with improved aspect ratio, providing high thermo-mechanical stability to the gels compared to the native ones. The charge transfer gels self-assembled from G1-An/TNF (1:1) and G1-Py/TNF exhibit a 7.3- and 2.5-fold increase in their yield stress, respectively, compared to their native assemblies. A similar trend follows in the case of their thermal stabilities. This is attributed to the typical bilayer self-assembly of the former which is not present in the case of G1-Py/TNF charge transfer gel. Density functional calculations provide deeper insights accounting for the role of charge transfer interactions in the mode of self-assembly. The 1D potential energy surface for the G1-An/TNF dimer and G1-Py/TNF dimer is found to be 11.8 and 1.9 kcal mol(-1) more stable than their corresponding native gel dimers, G1-An/G1-An and G1-Py/G1-Py, respectively.

  8. The Study Of Charge Carrier Transport On The Calamitic Liquid Crystals `` 5, 5'-Di-(Alkyl-Pyridin-Yl) - 2' Bithiophenes''

    Science.gov (United States)

    Shakya, Naresh; Pokhrel, Chandra; Ellman, Brett; Getmanenko, Yulia; Twieg, Robert

    2010-03-01

    The hole and electron mobilities in both types of calamitic liquid crystals C9 [5,5'-Di-(5-n-nonyl-pyridin-2-yl)-2,2'-bithiophenes] and C10 [5,5'-Di-(5-n-decyl-pyridin-2-yl)-2,2'-bithiophenes] were studied. The charge carrier mobilities were strongly electric field dependent. The mobilities decreased continuously with increase in the electric field up to a certain value, after which it became constant. Both types of charge carrier mobilities are independent of the temperature over our temperature range. The qualitative feature of our results could be tentatively explained by the Monte--Carlo modeling proposed by H Bassler. However, the results require further study for better understanding.

  9. Optimization of charge carrier transport balance for performance improvement of PDPP3T-based polymer solar cells prepared using a hot solution.

    Science.gov (United States)

    Wang, Jian; Zhang, Fujun; Zhang, Miao; Wang, Wenbin; An, Qiaoshi; Li, Lingliang; Sun, Qianqian; Tang, Weihua; Zhang, Jian

    2015-04-21

    Polymer solar cells (PSCs), with poly(diketopyrrolopyrrole-terthiophene) (PDPP3T):[6,6]-phenyl-C71-butyric acid methyl ester (PC71BM) as the active layers, were fabricated using solutions of different temperatures. The best power conversion efficiency (PCE) of the PSCs prepared using a hot solution was about 6.22%, which is better than 5.54% for PSCs prepared using cool (room temperature) solutions and 5.85% for PSCs prepared using cool solutions with a 1,8-diiodooctane (DIO) solvent additive. The underlying reasons for the improved PCE of the PSCs prepared using a hot solution could be attributed to the more dispersive donor and acceptor distribution in the active layer, resulting in a better bi-continuous interpenetrating network for exciton dissociation and charge carrier transport. An enhanced and more balanced charge carrier transport in the active layer is obtained for the PSCs prepared using a hot solution, which can be determined from the J-V curves of the related hole-only and electron-only devices.

  10. Investigation of high-temperature charge transport mechanism in Al-Gd2O3-Al-based metal-insulator-metal (MIM) structure

    Science.gov (United States)

    Wasiq, M. F.; Mahmood, Khalid; Aen, Faiza; Warsi, Muhammad Farooq; Khan, Muhammad Azhar

    2016-12-01

    In this paper, the charge conduction mechanism at high temperature in Al-Gd2O3 (MIM) structure has been investigated by performing temperature-dependent current-voltage measurements in the temperature range 280-390 K. MIM structure is realized by electron beam evaporation system where thin films of Gd2O3 (40, 60 and 80 nm) and Al metal on both sides of dielectric film were deposited on glass substrate. The possibility of different transport mechanisms has been testified by plotting various graphs. The nonlinear behavior of Ln V versus Ln I and V 1/2 versus Ln V/ I graphs ruled out the possibility of space-charge-limited conduction (SCLC) and Poole-Frenkel mechanism in Al-Gd2O3-Al MIM structure. The straight lines Ln I- V 1/2 graphs at various temperatures confirmed that Schottky emission is the dominant transport mechanism in Al-Gd2O3-Al structure. The calculated values of field barrier lowering coefficient at different measurement temperatures were in good agreement with the theoretical prediction confirming conduction is via Schottky emission. The field-dependent Ln( I/ T 2) versus 1000/ T plots were obeyed a linear relationship according to Schottky emission theory. Furthermore, the dielectric thickness dependence room-temperature current-voltage characteristics of Al-Gd2O3-Al MIM structure were showed strong dependence of current on dielectric film thickness according to Schottky emission theory of conduction current.

  11. Photoinduced charge dissociation and transport at P3HT/ITO interfaces: studied by modulated surface spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Rujisamphan, Nopporn [King Mongkut' s University of Technology Thonburi, Department of Physics, Faculty of Science, Bangkok (Thailand); Institute of Heterogeneous Materials, Helmholtz Center Berlin for Materials and Energy, Berlin (Germany); Supasai, Thidarat [Kasetsart University, Department of Materials Science, Faculty of Science, Bangkok (Thailand); Dittrich, Thomas [Institute of Heterogeneous Materials, Helmholtz Center Berlin for Materials and Energy, Berlin (Germany)

    2016-02-15

    Results of a temperature dependence study of photoinduced charge separation across P3HT nanocrystals at P3HT/ITO interfaces have been investigated by modulated surface photovoltage (SPV) spectroscopy in a fixed capacitor arrangement. The SPV measurements were correlated with the crystalline sizes of P3HT nanocrystals determined by grazing incidence X-ray diffraction (GIXRD). The crystalline sizes of P3HT nanocrystals were varied systematically by progressive heating/cooling cycles identical for SPV and GIXRD measurements. Photovoltage signals, indication of photoinduced charge dissociation in space, at the P3HT/ITO interface were collected, and electrons were separated across the first monolayer of P3HT nanocrystals at the P3HT/ITO interface due to band bending. The activation energies for quenching of the in-phase and phase-shifted by 90 SPV signals were 0.7 and 0.6 eV, respectively. Thermal activation of the formation of P3HT nanocrystals was of the same order as the enthalpy of fusion of ideal crystals from regioregular P3HT. A schematic drawing of photoinduced charge separation at the P3HT/ITO is proposed. (orig.)

  12. Discrimination between spin-dependent charge transport and spin-dependent recombination in π-conjugated polymers by correlated current and electroluminescence-detected magnetic resonance

    Science.gov (United States)

    Kavand, Marzieh; Baird, Douglas; van Schooten, Kipp; Malissa, Hans; Lupton, John M.; Boehme, Christoph

    2016-08-01

    Spin-dependent processes play a crucial role in organic electronic devices. Spin coherence can give rise to spin mixing due to a number of processes such as hyperfine coupling, and leads to a range of magnetic field effects. However, it is not straightforward to differentiate between pure single-carrier spin-dependent transport processes which control the current and therefore the electroluminescence, and spin-dependent electron-hole recombination which determines the electroluminescence yield and in turn modulates the current. We therefore investigate the correlation between the dynamics of spin-dependent electric current and spin-dependent electroluminescence in two derivatives of the conjugated polymer poly(phenylene-vinylene) using simultaneously measured pulsed electrically detected (pEDMR) and optically detected (pODMR) magnetic resonance spectroscopy. This experimental approach requires careful analysis of the transient response functions under optical and electrical detection. At room temperature and under bipolar charge-carrier injection conditions, a correlation of the pEDMR and the pODMR signals is observed, consistent with the hypothesis that the recombination currents involve spin-dependent electronic transitions. This observation is inconsistent with the hypothesis that these signals are caused by spin-dependent charge-carrier transport. These results therefore provide no evidence that supports earlier claims that spin-dependent transport plays a role for room-temperature magnetoresistance effects. At low temperatures, however, the correlation between pEDMR and pODMR is weakened, demonstrating that more than one spin-dependent process influences the optoelectronic materials' properties. This conclusion is consistent with prior studies of half-field resonances that were attributed to spin-dependent triplet exciton recombination, which becomes significant at low temperatures when the triplet lifetime increases.

  13. THERMOELECTRIC TRANSPORT AND STRUCTURAL-CHANGES IN CHARGE-DENSITY-WAVE SYSTEM (NBSE4)(10)I-3

    NARCIS (Netherlands)

    SMONTARA, A; VUCIC, Z; DEBOER, JL; MAZUER, J; LEVY, F; BILJAKOVIC, K

    1995-01-01

    In order to get better insight into the electrical and thermal transport of (NbSe4)(10)I-3 we performed a detailed measurements of the electrical conductivity and thermopower from 350 K down to 5 K as well as structural investigation in the vicinity of the Peierls transition on the samples selected

  14. Transport phenomena in a model cheese: the influence of the charge and shape of solutes on diffusion.

    Science.gov (United States)

    Silva, J V C; Peixoto, P D S; Lortal, S; Floury, J

    2013-10-01

    During cheese ripening, microorganisms grow as immobilized colonies, metabolizing substrates present in the matrix and generating products from enzymatic reactions. Local factors that limit the rates of diffusion, either within the general cheese matrix or near the colonies, may influence the metabolic activity of the bacteria during ripening, affecting the final quality of the cheese. The objective of this study was to determine the diffusion coefficients of solutes as a function of their different physicochemical characteristics (size, charge, and shape) in an ultrafiltrate (UF) model cheese (based on ultrafiltered milk) to enable better understanding of the ripening mechanisms. Diffusion coefficients of fluorescein isothiocyanate (FITC)-dextrans (4 kDa to 2 MDa) and FITC-labeled dairy proteins (α-lactalbumin, β-lactoglobulin, and BSA) were measured using the technique of fluorescence recovery after photobleaching (FRAP). This study showed that macromolecules up to 2 MDa and proteins could diffuse through the UF model cheese. The larger FITC-dextrans were not more hindered by the structure of the UF model cheese compared with the smaller ones. Any decrease in the diffusion coefficients of solutes was related only to their hydrodynamic radii. The FITC-dextran diffusion data were fitted to an obstruction model, resulting in a constant obstruction factor (k ~0.42). Diffusion in the model cheese was sensitive to the physicochemical characteristics of the solute. The FITC-dairy proteins studied (rigid and negatively charged molecules) were hindered to a greater degree than the FITC-dextrans (flexible and charge-neutral molecules) in the UF model cheese. The existence of steric and electrostatic interactions between the protein matrix of the UF model cheese and the FITC-dairy proteins could explain the decrease in diffusion compared with FITC-dextrans.

  15. Modeling of mass and charge transport in a solid oxide fuel cell anode structure by a 3D lattice Boltzmann approach

    Science.gov (United States)

    Paradis, Hedvig; Andersson, Martin; Sundén, Bengt

    2016-08-01

    A 3D model at microscale by the lattice Boltzmann method (LBM) is proposed for part of an anode of a solid oxide fuel cell (SOFC) to analyze the interaction between the transport and reaction processes and structural parameters. The equations of charge, momentum, heat and mass transport are simulated in the model. The modeling geometry is created with randomly placed spheres to resemble the part of the anode structure close to the electrolyte. The electrochemical reaction processes are captured at specific sites where spheres representing Ni and YSZ materials are present with void space. This work focuses on analyzing the effect of structural parameters such as porosity, and percentage of active reaction sites on the ionic current density and concentration of H2 using LBM. It is shown that LBM can be used to simulate an SOFC anode at microscale and evaluate the effect of structural parameters on the transport processes to improve the performance of the SOFC anode. It was found that increasing the porosity from 30 to 50 % decreased the ionic current density due to a reduction in the number of reaction sites. Also the consumption of H2 decreased with increasing porosity. When the percentage of active reaction sites was increased while the porosity was kept constant, the ionic current density increased. However, the H2 concentration was slightly reduced when the percentage of active reaction sites was increased. The gas flow tortuosity decreased with increasing porosity.

  16. An improved Monte Carlo study of coherent scattering effects of low energy charged particle transport in Percus-Yevick liquids

    CERN Document Server

    Tattersall, W J; Boyle, G J; White, R D

    2015-01-01

    We generalize a simple Monte Carlo (MC) model for dilute gases to consider the transport behavior of positrons and electrons in Percus-Yevick model liquids under highly non-equilibrium conditions, accounting rigorously for coherent scattering processes. The procedure extends an existing technique [Wojcik and Tachiya, Chem. Phys. Lett. 363, 3--4 (1992)], using the static structure factor to account for the altered anisotropy of coherent scattering in structured material. We identify the effects of the approximation used in the original method, and develop a modified method that does not require that approximation. We also present an enhanced MC technique that has been designed to improve the accuracy and flexibility of simulations in spatially-varying electric fields. All of the results are found to be in excellent agreement with an independent multi-term Boltzmann equation solution, providing benchmarks for future transport models in liquids and structured systems.

  17. Charge transport in molecular electronic junctions: Compression of the molecular tunnel barrier in the strong coupling regime

    OpenAIRE

    Sayed, Sayed Y.; Fereiro, Jerry A.; Yan, Haijun; Richard L. McCreery; Bergren, Adam Johan

    2012-01-01

    Molecular junctions are essentially modified electrodes familiar to electrochemists where the electrolyte is replaced by a conducting “contact.” It is generally hypothesized that changing molecular structure will alter system energy levels leading to a change in the transport barrier. Here, we show the conductance of seven different aromatic molecules covalently bonded to carbon implies a modest range ( 2 eV range). These results are explained by considering the effect of bonding the molecule...

  18. Probing Out-of-Plane Charge Transport in Black Phosphorus with Graphene-Contacted Vertical Field-Effect Transistors

    OpenAIRE

    Kang, Junmo; Jariwala, Deep; Ryder, Christopher R.; Wells, Spencer A.; Choi, Yongsuk; Hwang, Euyheon; Cho, Jeong Ho; Marks, Tobin J.; Hersam, Mark C.

    2016-01-01

    Black phosphorus (BP) has recently emerged as a promising narrow band gap layered semiconductor with optoelectronic properties that bridge the gap between semi-metallic graphene and wide band gap transition metal dichalcogenides such as MoS2. To date, BP field-effect transistors have utilized a lateral geometry with in-plane transport dominating device characteristics. In contrast, we present here a vertical field-effect transistor geometry based on a graphene/BP van der Waals heterostructure...

  19. AN EXPERIMENTAL STUDY ON HEAT TRANSPORT CAPABILITY OF A TWO PHASE THERMOSYPHON CHARGED WITH DIFFERENT WORKING FLUIDS

    Directory of Open Access Journals (Sweden)

    M. Kannan

    2014-01-01

    Full Text Available In the present investigation a two phase thermosyphon has been fabricated to investigate the effect of operating parameters on the heat transport capability. The system consists of evaporator section, adiabatic section and condenser section with thermocouples located on the wall of thermosyphon. Electric heater was fixed on the bottom of the evaporator section and water jacket for cooling the condenser was placed on the top of the condenser section of the thermosyphon. The experiments were conducted with three different thermosyphons with inner diameters of 6.7, 9.5 and 12 mm. The variation of heat transport capability of the thermosyphon was studied for the input heat transfer rate ranging from 0 to 1200 W for various filling ratios and with operating temperature from 30 to 70°C. Water, methanol, ethanol and acetone were used as working fluids. The maximum heat transport capability was found to be high for water compared to other fluids such as ethanol, methanol and acetone at the operating temperatures higher than 40°C.

  20. All optical method for investigation of spin and charge transport in semiconductors: Combination of spatially and time-resolved luminescence

    Energy Technology Data Exchange (ETDEWEB)

    Cadiz, F.; Paget, D.; Grebenkov, D.; Korb, J. P.; Rowe, A. C. H. [Physique de la matière condensée, Ecole Polytechnique, CNRS, 91128 Palaiseau (France); Barate, P.; Amand, T. [Université de Toulouse, INSA-CNRS-UPS, 31077 Toulouse Cedex (France); Arscott, S.; Peytavit, E. [Institut d' Electronique, de Microélectronique et de Nanotechnologie (IEMN), University of Lille, CNRS, Avenue Poincaré, Cité Scientifique, 59652 Villeneuve d' Ascq (France)

    2014-07-14

    A new approach is demonstrated for investigating charge and spin diffusion as well as surface and bulk recombination in unpassivated doped semiconductors. This approach consists in using two complementary, conceptually related, techniques, which are time-resolved photoluminescence (TRPL) and spatially resolved microluminescence (μPL) and is applied here to p{sup +} GaAs. Analysis of the sole TRPL signal is limited by the finite risetime. On the other hand, it is shown that joint TRPL and μPL can be used to determine the diffusion constant, the bulk recombination time, and the spin relaxation time. As an illustration, the temperature variation of these quantities is investigated for p{sup +} GaAs.

  1. Intrinsic SiO{sub x}-based unipolar resistive switching memory. II. Thermal effects on charge transport and characterization of multilevel programing

    Energy Technology Data Exchange (ETDEWEB)

    Chang, Yao-Feng, E-mail: yfchang@utexas.edu; Chen, Ying-Chen; Chen, Yen-Ting; Wang, Yanzhen; Xue, Fei; Zhou, Fei; Lee, Jack C. [Microelectronics Research Center, Department of Electrical and Computer Engineering, The University of Texas at Austin, Austin, Texas 78758 (United States); Fowler, Burt [PrivaTran, LLC, 1250 Capital of Texas Highway South, Bldg 3, Ste 400, Austin, Texas 78746 (United States)

    2014-07-28

    Multilevel programing and charge transport characteristics of intrinsic SiO{sub x}-based resistive switching memory are investigated using TaN/SiO{sub x}/n{sup ++}Si (MIS) and TiW/SiO{sub x}/TiW (MIM) device structures. Current transport characteristics of high- and low-resistance states (HRS and LRS) are studied in both device structures during multilevel operation. Analysis of device thermal response demonstrates that the effective electron energy barrier is strongly dependent on the resistance of the programed state, with estimates of 0.1 eV in the LRS and 0.6 eV in the HRS. Linear data fitting and conductance analyses indicate Poole-Frenkel emission or hopping conductance in the low-voltage region, whereas Fowler-Nordheim (F-N) or trap-assisted tunneling (TAT) is indicated at moderate voltage. Characterizations using hopping transport lead to hopping distance estimates of ∼1 nm in the LRS for both device structures. Relative permittivity values (ε{sub r}) were extracted using the Poole-Frenkel formulism and estimates of local filament temperature, where ε{sub r} values were ∼80 in the LRS and ∼4 in the HRS, suggesting a strongly polarized medium in the LRS. The onset of F-N tunneling or TAT corresponds to an observed “overshoot” in the I-V response with an estimated threshold of 1.6 ± 0.2 V, in good agreement with reported electro-luminescence results for LRS devices. Resistive switching is discussed in terms of electrochemical reactions between common SiO{sub 2} defects, and specific defect energy levels are assigned to the dominant transitions in the I-V response. The overshoot response in the LRS is consistent with TAT through either the Eγ' oxygen vacancy or the hydrogen bridge defect, both of which are reported to have an effective bandgap of 1.7 eV. The SET threshold at ∼2.5 V is modeled as hydrogen release from the (Si-H){sub 2} defect to generate the hydrogen bridge, and the RESET transition is modeled as an

  2. Hidden Fermi-liquid Charge Transport in the Antiferromagnetic Phase of the Electron-Doped Cuprate Superconductors

    Science.gov (United States)

    Li, Yangmu; Tabis, W.; Yu, G.; Barišić, N.; Greven, M.

    2016-11-01

    Systematic analysis of the planar resistivity, Hall effect, and cotangent of the Hall angle for the electron-doped cuprates reveals underlying Fermi-liquid behavior even deep in the antiferromagnetic part of the phase diagram. The transport scattering rate exhibits a quadratic temperature dependence, and is nearly independent of doping and compound and carrier type (electrons versus holes), and hence is universal. Our analysis moreover indicates that the material-specific resistivity upturn at low temperatures and low doping has the same origin in both electron- and hole-doped cuprates.

  3. An adequate interpretation of charge transport for a dilute La{sub 1-x}Ce{sub x}B{sub 6} system

    Energy Technology Data Exchange (ETDEWEB)

    Sluchanko, N.E. [A. M. Prokhorov General Physics Institute of RAS, 38, Vavilov Street, Moscow 119991 (Russian Federation)], E-mail: nes@lt.gpi.ru; Glushkov, V.V.; Demishev, S.V.; Samarin, N.A.; Bogach, A.V.; Gon' kov, K.V.; Khayrullin, E.I. [A. M. Prokhorov General Physics Institute of RAS, 38, Vavilov Street, Moscow 119991 (Russian Federation); Filipov, V.B.; Shitsevalova, N.Yu. [Institute for Problems of Materials Science of UAS, Krzhyzhanovsky Street, 3, 03680 Kiev (Ukraine)

    2008-04-01

    Precision measurements of charge transport characteristics (resistivity and Seebeck coefficient) have been carried out on the high quality single crystals of the so-called dilute Kondo system La{sub 1-x}Ce{sub x}B{sub 6} (x{<=}0.1) in a wide temperature range 1.8-300 K. At low temperatures, it was shown that instead of Kondo-type logarithmic contribution to resistivity {delta}{rho}{approx}-ln T the magnetic component obeys the power law {delta}{rho}{approx}T{sup -a}, which corresponds to the regime of weak localization of charge carriers with the critical exponent values a=0.47-0.49 for x{<=}0.1. An asymptotic behavior of Seebeck coefficient S{approx}-ln T found for these dilute magnetic compounds at intermediate temperatures is compared with S(T) dependence observed for the dense system CeB{sub 6}. The data obtained for La{sub 1-x}Ce{sub x}B{sub 6} are analyzed in terms of Kondo-impurity model and alternative spin-polaron approach.

  4. From fused aromatics to graphene-like nanoribbons: The effects of multiple terminal groups, length and symmetric pathways on charge transport

    KAUST Repository

    Bilić, Ante

    2011-11-17

    A class of molecular ribbons, with almost-ideal charge transmission, that is weakly dependent on the anchoring structure or electrode crystalline orientation and easy to synthesize has been identified. Charge transport through two sets of aromatic nanoribbons, based on the pyrene and perylene motifs, has been investigated using density functional theory combined with the nonequilibrium Green\\'s function method. The effects of wire length and multiple terminal thiolate groups at the junction with gold leads have been examined. For the oligopyrene series, an exponential drop in the conductance with the increase of the wire length is found. In contrast, the oligoperylene series of nanoribbons, with dual thiolate groups, exhibits no visible length dependence, indicating that the contacts are the principal source of the resistance. Between the Au(001) leads, the transmission spectra of the oligoperylenes display a continuum of highly conducting channels and the resulting conductance is nearly independent of the bias. The predictions are robust against artefacts from the exchange-correlation potential, as evidenced from the self-interaction corrected calculations. Therefore, oligoperylene nanoribbons show the potential to be the almost-ideal wires for molecular circuitry. © 2011 American Physical Society.

  5. Drastic Control of Texture in a High Performance n-Type Polymeric Semiconductor and Implications for Charge Transport

    KAUST Repository

    Rivnay, Jonathan

    2011-07-12

    Control of crystallographic texture from mostly face-on to edge-on is observed for the film morphology of the n-type semicrystalline polymer {[N,N-9-bis(2-octyldodecyl)naphthalene-1,4,5,8-bis(dicarboximide)-2,6-diyl] -alt-5,59-(2,29-bithiophene)}, P(NDI2OD-T2), when annealing the film to the polymer melting point followed by slow cooling to ambient temperature. A variety of X-ray diffraction analyses, including pole figure construction and Fourier transform peak shape deconvolution, are employed to quantify the texture change, relative degree of crystallinity and lattice order. We find that annealing the polymer film to the melt leads to a shift from 77.5% face-on to 94.6% edge-on lamellar texture as well as to a 2-fold increase in crystallinity and a 40% decrease in intracrystallite cumulative disorder. The texture change results in a significant drop in the electron-only diode current density through the film thickness upon melt annealing, while little change is observed in the in-plane transport of bottom gated thin film transistors. This suggests that the texture change is prevalent in the film interior and that either the (bottom) surface structure is different from the interior structure or the intracrystalline order and texture play a secondary role in transistor transport for this material. © 2011 American Chemical Society.

  6. Exploring Charge Transport in Guest Molecule Infiltrated Cu3(BTC)2 Metal Organic Framework

    Energy Technology Data Exchange (ETDEWEB)

    Leonard, Francois Leonard [Sandia National Lab. (SNL-CA), Livermore, CA (United States); Stavila, Vitalie [Sandia National Lab. (SNL-CA), Livermore, CA (United States); Allendorf, Mark D. [Sandia National Lab. (SNL-CA), Livermore, CA (United States)

    2014-09-01

    The goal of this Exploratory Express project was to expand the understanding of the physical properties of our recently discovered class of materials consisting of metal-organic frameworks with electroactive ‘guest’ molecules that together form an electrically conducting charge-transfer complex (molecule@MOF). Thin films of Cu3(BTC)2 were grown on fused silica using solution step-by-step growth and were infiltrated with the molecule tetracyanoquinodimethane (TCNQ). The infiltrated MOF films were extensively characterized using optical microscopy, scanning electron microscopy, Raman spectroscopy, electrical conductivity, and thermoelectric properties. Thermopower measurements on TCNQ@Cu3(BTC)2 revealed a positive Seebeck coefficient of ~400 μV/k, indicating that holes are the primary carriers in this material. The high value of the Seebeck coefficient and the expected low thermal conductivity suggest that molecule@MOF materials may be attractive for thermoelectric power conversion applications requiring low cost, solution-processable, and non-toxic active materials.

  7. Charge transport and exciton dissociation in organic solar cells consisting of dipolar donors mixed with C70

    Science.gov (United States)

    Griffith, Olga L.; Liu, Xiao; Amonoo, Jojo A.; Djurovich, Peter I.; Thompson, Mark E.; Green, Peter F.; Forrest, Stephen R.

    2015-08-01

    We investigate dipolar donor materials mixed with a C70 acceptor in an organic photovoltaic (OPV) cell. Dipolar donors that have donor-acceptor-acceptor (d-a-a') structure result in high conductivity pathways due to close coupling between neighboring molecules in the mixed films. We analyze the charge transfer properties of the dipolar donor:C70 mixtures and corresponding neat donors using a combination of time-resolved electroluminescence from intermolecular polaron pair states and conductive tip atomic force microscopy, from which we infer that dimers of the d-a-a' donors tend to form a continuous network of nanocrystalline clusters within the blends. Additional insights are provided by quantum-mechanical calculations of hole transfer coupling and hopping rates between donor molecules using nearest-neighbor donor packing motifs taken from crystal structural data. The approximation using only nearest-neighbor interactions leads to good agreement between donor hole hopping rates and the conductive properties of the donor:C70 blends. This represents a significant simplification from requiring details of the nano- and mesoscale morphologies of thin films to estimate their electronic characteristics. Using these dipolar donors, we obtain a maximum power conversion efficiency of 9.6 ±0.5 % under 1 sun, AM1.5G simulated illumination for an OPV comprised of an active layer containing a dipolar donor mixed with C70.

  8. Charge transport in light emitting devices based on colloidal quantum dots and a solution-processed nickel oxide layer.

    Science.gov (United States)

    Nguyen, Huu Tuan; Jeong, Huiseong; Park, Ji-Yong; Ahn, Y H; Lee, Soonil

    2014-05-28

    We fabricated hybrid light emitting devices based on colloidal CdSe/ZnS core/shell quantum dots and a solution-processed NiO layer. The use of a sol-gel NiO layer as a hole injection layer (HIL) resulted in overall improvement in device operation compared to a control device with a more conventional poly(3,4-ethylenedioxythiophene):poly(styrenesulfonate) HIL. In particular, luminous efficiency increased substantially because of the suppression of excessive currents and became as large as 2.45 cd/A. To manifest the origin of current reduction, temperature- and electric field-dependent variations of currents with respect to bias voltages were investigated. In a low bias voltage range below the threshold for luminance turn-on, the Poole-Frenkel (PF) emission mechanism was responsible for the current-density variation. However, the space-charge-limited current modified with PF-type mobility ruled the current-density variation in high bias voltage range above the threshold.

  9. Dimer and cluster approach for the evaluation of electronic couplings governing charge transport: Application to two pentacene polymorphs

    Science.gov (United States)

    Canola, Sofia; Pecoraro, Claudia; Negri, Fabrizia

    2016-10-01

    Hole transport properties are modeled for two polymorphs of pentacene: the single crystal polymorph and the thin film polymorph relevant for organic thin-film transistor applications. Electronic couplings are evaluated in the standard dimer approach but also considering a cluster approach in which the central molecule is surrounded by a large number of molecules quantum-chemically described. The effective electronic couplings suitable for the parametrization of a tight-binding model are derived either from the orthogonalization scheme limited to HOMO orbitals and from the orthogonalization of the full basis of molecular orbitals. The angular dependent mobilities estimated for the two polymorphs using the predicted pattern of couplings display different anisotropy characteristics as suggested from experimental investigations.

  10. Selective modulation of charge-carrier transport of a photoanode in a photoelectrochemical cell by a graphitized fullerene interfacial layer.

    Science.gov (United States)

    Park, Sun-Young; Lim, Dong Chan; Hong, Eun Mi; Lee, Joo-Yeoul; Heo, Jinhee; Lim, Jae Hong; Lee, Chang-Lyoul; Kim, Young Dok; Mul, Guido

    2015-01-01

    We show that a graphitic carbon interfacial layer, derived from C70 by annealing at 500 °C, results in a significant increase in the attainable photocurrent of a photoelectrochemical cell that contains a WO3 -functionalized fluorine-doped tin oxide (FTO) photoanode. Time-resolved photoluminescence spectroscopy, photoconductive atomic force microscopy, Hall measurements, and electrochemical impedance spectroscopy show that the increase in photocurrent is the result of fast and selective electron transport from optically excited WO3 through the graphitic carbon interfacial layer to the FTO-coated glass electrode. Thus the energy efficiency of perspective solar-to-fuel devices can be improved by modification of the interface of semiconductors and conducting substrate electrodes by using graphitized fullerene derivatives.

  11. Activationless percolating transport of charge carriers in TbMnO3 films at low temperature with low electric field

    Institute of Scientific and Technical Information of China (English)

    CUI Yimin; WU Yunlong

    2013-01-01

    Au/TbMnO3/YBa2Cu3O7-x capacitors were fabricated on SrTiO3 substrates by pulse laser deposition technique,of which electric properties were investigated in the temperature range from 25 to 300 K.Both current-voltage characteristics and junction resistances with bias voltages showed remarkable temperature dependence,in which obvious thermally excited relaxation processes were found between 150 and 200 K.At the temperatures lower than the activation process,the leakage currents of the capacitors were studied.Interestingly,at high electric field,the mechanism of the leakage was Poole-Frenkel emission.However,at low electric field,the conduction was not Ohmic,and ideal lnJ∝E1/4 characteristics were observed.Analysis showed that the possible origin was related to the inherent inhomogeneous nature of activationless percolating transport.

  12. Correlation of film morphology and defect content with the charge-carrier transport in thin-film transistors based on ZnO nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Polster, S. [Chair of Electron Devices, Friedrich-Alexander University Erlangen-Nürnberg (FAU), Cauerstrasse 6, 91058 Erlangen (Germany); Jank, M. P. M. [Fraunhofer Institute for Integrated Systems and Device Technology, Schottkystrasse 10, 91058 Erlangen (Germany); Frey, L. [Chair of Electron Devices, Friedrich-Alexander University Erlangen-Nürnberg (FAU), Cauerstrasse 6, 91058 Erlangen (Germany); Fraunhofer Institute for Integrated Systems and Device Technology, Schottkystrasse 10, 91058 Erlangen (Germany)

    2016-01-14

    The correlation of defect content and film morphology with the charge-carrier transport in field-effect devices based on zinc oxide nanoparticles was investigated. Changes in the defect content and the morphology were realized by annealing and sintering of the nanoparticle thin films. Temperature-dependent electrical measurements reveal that the carrier transport is thermally activated for both the unsintered and sintered thin films. Reduced energetic barrier heights between the particles have been determined after sintering. Additionally, the energetic barrier heights between the particles can be reduced by increasing the drain-to-source voltage and the gate-to-source voltage. The changes in the barrier height are discussed with respect to information obtained by scanning electron microscopy and photoluminescence measurements. It is found that a reduction of surface states and a lower roughness at the interface between the particle layer and the gate dielectric lead to lower barrier heights. Both surface termination and layer morphology at the interface affect the barrier height and thus are the main criteria for mobility improvement and device optimization.

  13. Electric Vehicle Charging Modeling

    OpenAIRE

    Grahn, Pia

    2014-01-01

    With an electrified passenger transportation fleet, carbon dioxide emissions could be reduced significantly depending on the electric power production mix. Increased electric power consumption due to electric vehicle charging demands of electric vehicle fleets may be met by increased amount of renewable power production in the electrical systems. With electric vehicle fleets in the transportation system there is a need for establishing an electric vehicle charging infrastructure that distribu...

  14. Functionalization of Organic Semiconductors and Other Carbon-based Materials by Self-Assembled Monolayers (SAMs) and Charge Transport in Organic Field-effect Transistors (OFETs)

    Science.gov (United States)

    Lee, Bumsu

    In the first part of the thesis, studies of the charge carrier transport in organic semiconductors performed using organic field-effect transistors (OFETs) with polymeric gate dielectric (parylene) are presented. By combining OFET and ultraviolet photoelectron spectroscopy (UPS) studies, the effect of bias-stress instability at the semiconductor/insulator interface have been investigated and understood. The effect is understood in terms of the transfer of holes from an accumulation channel of the semiconductor to localized states of the insulator that depends on energetic overlap between HOMO band tails of the semiconductor and the insulator. Second, surface functionalization of various materials such as organic single crystals, conjugated semiconductor polymers, graphene and carbon nanotubes (CNTs) with Self-Assembled Monolayers (SAMs) is described. In most cases, an enhanced surface conductivity is observed as a result of SAM treatment. Especially, fluorinated alkyl-silane (FTS) SAM induces the highest density of p-type charge carriers (in excess of an order of 1013cm-2), which leads to a strong surface hole-doping of these materials. In this thesis, (1) the mechanism of SAM nucleation, growth process and doping effect at the surface of organic single crystals and graphene is revealed. SAM nucleation occurs predominantly at molecular step edges or defect sites present at the surface and a consecutive lateral growth proceeds by cross-linking between SAM molecules. The strong hole-doping is explained by an interfacial charge transfer that during SAM formation. In addition, conductive atomic force microscopy (C-AFM) confirms that conducting paths along the step edges are formed by FTS nucleation at the early stage of FTS growth on rubrene. (2) it is reported that conductivity of solution-deposited thin film of conjugated polymers increases by up to six orders of magnitude, reaching (1.1 ± 0.1) × 103 Scm-1 for poly (2,5-bis(3-tetradecylthiophen-2-yl)thieno[3,2-b

  15. Sub-cycle control of multi-THz high-harmonic generation and all-coherent charge transport in bulk semiconductors

    Science.gov (United States)

    Lange, C.; Schubert, O.; Hohenleutner, M.; Langer, F.; Baierl, S.; Maag, T.; Urbanek, B.; Edwards, E. R. J.; Woltersdorf, G.; Bougeard, D.; Huttner, U.; Golde, D.; Meier, T.; Kira, M.; Koch, S. W.; Huber, R.

    2015-02-01

    Ultrafast transport of electrons in semiconductors lies at the heart of high-speed electronics, electro-optics and fundamental solid-state physics. Intense phase-locked terahertz (THz) pulses at photon energies far below electronic interband resonances may serve as a precisely adjustable alternating bias, strongly exceeding d.c. breakdown voltages. Here, we exploit the near-field enhancement in gold metamaterial structures on undoped bulk GaAs, driven by few-cycle THz transients centered at 1 THz, to bias the semiconductor substrate with field amplitudes exceeding 12 MV/cm. Such fields correspond to a potential drop of the bandgap energy over a distance of only two unit cells. In this extremely off-resonant scenario characterized by a Keldysh parameter of γK ≈ 0.02, massive interband Zener tunneling injects a sizeable carrier density exceeding 1019 cm-3, and strong photoluminescence results. At a center frequency of 30 THz, THz transients with peak fields of 72 MV/cm analogously excite carriers in a bulk, semiconducting GaSe crystal, without metamaterial. Here, in contrast, we are able to drive coherent interband polarization and furthermore dynamical Bloch oscillations of electrons in the conduction band, on femtosecond time scales. The dynamics entail the generation of absolutely phase-stable high-harmonic transients containing spectral components up to the 22nd order of the fundamental frequency, spanning 12.7 optical octaves throughout the entire terahertz-to-visible domain between 0.1 and 675 THz. Our experiments establish a new field of light-wave electronics exploring coherent charge transport at optical clock rates and bring picosecond-scale electric circuitry at the interface of THz optics and electronics into reach.

  16. Studies of extraction and transport system for highly charged ion beam of 18 GHz superconducting electron cyclotron resonance ion source at Research Center for Nuclear Physics

    Science.gov (United States)

    Yorita, T.; Hatanaka, K.; Fukuda, M.; Ueda, H.; Yasuda, Y.; Morinobu, S.; Tamii, A.; Kamakura, K.

    2014-02-01

    An 18 GHz superconducting electron cyclotron resonance ion source is installed to increase beam currents and to extend the variety of ions especially for highly charged heavy ions which can be accelerated by cyclotrons of Research Center for Nuclear Physics (RCNP), Osaka University. The beam production developments of several ions from B to Xe have been already done [T. Yorita, K. Hatanaka, M. Fukuda, M. Kibayashi, S. Morinobu, H.Okamura, and A. Tamii, Rev. Sci. Instrum. 79, 02A311 (2008) and T. Yorita, K. Hatanaka, M. Fukuda, M. Kibayashi, S. Morinobu, H.Okamura, and A. Tamii, Rev. Sci. Instrum. 81, 02A332 (2010)] and the further studies for those beam extraction and its transport have been done in order to increase the beam current more. The plasma electrode, extraction electrode, and einzel lens are modified. Especially extraction electrode can be applied minus voltage for the beam extraction and it works well to improve the extracted beam current. The extraction voltage dependences of transmission and emittance also have been studied for beam current improvement which is injected into azimuthally varying field cyclotron at RCNP.

  17. Studies of extraction and transport system for highly charged ion beam of 18 GHz superconducting electron cyclotron resonance ion source at Research Center for Nuclear Physics

    Energy Technology Data Exchange (ETDEWEB)

    Yorita, T., E-mail: yorita@rcnp.osaka-u.ac.jp; Hatanaka, K.; Fukuda, M.; Ueda, H.; Yasuda, Y.; Morinobu, S.; Tamii, A.; Kamakura, K. [Research Center for Nuclear Physics (RCNP), Osaka University, Osaka 567-0047 (Japan)

    2014-02-15

    An 18 GHz superconducting electron cyclotron resonance ion source is installed to increase beam currents and to extend the variety of ions especially for highly charged heavy ions which can be accelerated by cyclotrons of Research Center for Nuclear Physics (RCNP), Osaka University. The beam production developments of several ions from B to Xe have been already done [T. Yorita, K. Hatanaka, M. Fukuda, M. Kibayashi, S. Morinobu, H.Okamura, and A. Tamii, Rev. Sci. Instrum. 79, 02A311 (2008) and T. Yorita, K. Hatanaka, M. Fukuda, M. Kibayashi, S. Morinobu, H.Okamura, and A. Tamii, Rev. Sci. Instrum. 81, 02A332 (2010)] and the further studies for those beam extraction and its transport have been done in order to increase the beam current more. The plasma electrode, extraction electrode, and einzel lens are modified. Especially extraction electrode can be applied minus voltage for the beam extraction and it works well to improve the extracted beam current. The extraction voltage dependences of transmission and emittance also have been studied for beam current improvement which is injected into azimuthally varying field cyclotron at RCNP.

  18. Coupled experimetal and theoretical study of photon absorption and charge transport in BiVO4 photoanodes for solar water splitting

    Science.gov (United States)

    Ping, Yuan; Kim, Tae Woo; Galli, Giulia; Choi, Kyoung-Shin

    Bismuth vanadate (BiVO4) has been identified as one of the most promising photoanode materials for water-splitting photoelectrochemical cells. The major limitations of BiVO4 are its relatively wide bandgap (2.5 eV) and low electron mobility (0.2 cm-2V-2S-1), which limit its solar-to-hydrogen conversion efficiency. In this talk we will present the results of a coupled experimental and ab initio theoretical study showing that nitrogen doping together with extra oxygen vacancies lead to both a reduction of BiVO4 band gap and to an increase of the majority carrier density and mobility. In turn these improvements lead to the applied bias photon-to-current efficiency over 2%, a record for a single oxide photon absorber, to the best of our knowledge. The ``codoping'' method adopted in our work could also be applied to simultaneously enhance photon absorption and charge transport in other oxides, providing new possibilities for photocatalytic materials. This work was supported by the National Science Foundation (NSF) under the NSF Center (CHE-1305124). Computer time was provided by NERSC.

  19. Multiscale modeling of nanostructured ZnO based devices for optoelectronic applications: Dynamically-coupled structural fields, charge, and thermal transport processes

    Science.gov (United States)

    Abdullah, Abdulmuin; Alqahtani, Saad; Nishat, Md Rezaul Karim; Ahmed, Shaikh; SIU Nanoelectronics Research Group Team

    Recently, hybrid ZnO nanostructures (such as ZnO deposited on ZnO-alloys, Si, GaN, polymer, conducting oxides, and organic compounds) have attracted much attention for their possible applications in optoelectronic devices (such as solar cells, light emitting and laser diodes), as well as in spintronics (such as spin-based memory, and logic). However, efficiency and performance of these hybrid ZnO devices strongly depend on an intricate interplay of complex, nonlinear, highly stochastic and dynamically-coupled structural fields, charge, and thermal transport processes at different length and time scales, which have not yet been fully assessed experimentally. In this work, we study the effects of these coupled processes on the electronic and optical emission properties in nanostructured ZnO devices. The multiscale computational framework employs the atomistic valence force-field molecular mechanics, models for linear and non-linear polarization, the 8-band sp3s* tight-binding models, and coupling to a TCAD toolkit to determine the terminal properties of the device. A series of numerical experiments are performed (by varying different nanoscale parameters such as size, geometry, crystal cut, composition, and electrostatics) that mainly aim to improve the efficiency of these devices. Supported by the U.S. National Science Foundation Grant No. 1102192.

  20. Computational Analysis of the Optical and Charge Transport Properties of Ultrasonic Spray Pyrolysis-Grown Zinc Oxide/Graphene Hybrid Structures.

    Science.gov (United States)

    Ali, Amgad Ahmed; Hashim, Abdul Manaf

    2016-12-01

    We demonstrate a systematic computational analysis of the measured optical and charge transport properties of the spray pyrolysis-grown ZnO nanostructures, i.e. nanosphere clusters (NSCs), nanorods (NRs) and nanowires (NWs) for the first time. The calculated absorbance spectra based on the time-dependent density functional theory (TD-DFT) shows very close similarity with the measured behaviours under UV light. The atomic models and energy level diagrams for the grown nanostructures were developed and discussed to explain the structural defects and band gap. The induced stresses in the lattices of ZnO NSCs that formed during the pyrolysis process seem to cause the narrowing of the gap between the energy levels. ZnO NWs and NRs show homogeneous distribution of the LUMO and HOMO orbitals all over the entire heterostructure. Such distribution contributes to the reduction of the band gap down to 2.8 eV, which has been confirmed to be in a good agreement with the experimental results. ZnO NWs and NRs exhibited better emission behaviours under the UV excitation as compared to ZnO NSCs and thin film as their visible range emissions are strongly quenched. Based on the electrochemical impedance measurement, the electrical models and electrostatic potential maps were developed to calculate the electron lifetime and to explain the mobility or diffusion behaviours in the grown nanostructure, respectively.