Tailoring electronic properties of multilayer phosphorene by siliconization

Science.gov (United States)

Malyi, Oleksandr I.; Sopiha, Kostiantyn V.; Radchenko, Ihor; Wu, Ping; Persson, Clas

Controlling a thickness dependence of electronic properties for two-dimensional (2d) materials is among primary goals for their large-scale applications. Herein, employing a first-principles computational approach, we predict that Si interaction with multilayer phosphorene (2d-P) can result in the formation of highly stable 2d-SiP and 2d-SiP$_2$ compounds with a weak interlayer interaction. Our analysis demonstrates that these systems are semiconductors with band gap energies that can be governed by varying the thickness and stacking order. Specifically, siliconization of phosphorene allows to design 2d-SiP$_x$ materials with significantly weaker thickness dependence of electronic properties than that in 2d-P and to develop ways for their tailoring. We also reveal the spatial dependence of electronic properties for 2d-SiP$_x$ highlighting difference in effective band gaps for different layers. Particularly, our results show that central layers in the multilayer 2d systems determine overall electronic properties, while the role of the outermost layers is noticeably smaller.

Electronic processes in organic electronics bridging nanostructure, electronic states and device properties

CERN Document Server

Kudo, Kazuhiro; Nakayama, Takashi; Ueno, Nobuo

2015-01-01

The book covers a variety of studies of organic semiconductors, from fundamental electronic states to device applications, including theoretical studies. Furthermore, innovative experimental techniques, e.g., ultrahigh sensitivity photoelectron spectroscopy, photoelectron yield spectroscopy, spin-resolved scanning tunneling microscopy (STM), and a material processing method with optical-vortex and polarization-vortex lasers, are introduced. As this book is intended to serve as a textbook for a graduate level course or as reference material for researchers in organic electronics and nanoscience from electronic states, fundamental science that is necessary to understand the research is described. It does not duplicate the books already written on organic electronics, but focuses mainly on electronic properties that arise from the nature of organic semiconductors (molecular solids). The new experimental methods introduced in this book are applicable to various materials (e.g., metals, inorganic and organic mater...

Electron Transport Properties of Ge nanowires

Science.gov (United States)

Hanrath, Tobias; Khondaker, Saiful I.; Yao, Zhen; Korgel, Brian A.

2003-03-01

Electron Transport Properties of Ge nanowires Tobias Hanrath*, Saiful I. Khondaker, Zhen Yao, Brian A. Korgel* *Dept. of Chemical Engineering, Dept. of Physics, Texas Materials Institute, and Center for Nano- and Molecular Science and Technology University of Texas at Austin, Austin, Texas 78712-1062 e-mail: korgel@mail.che.utexas.edu Germanium (Ge) nanowires with diameters ranging from 6 to 50 nm and several micrometer in length were grown via a supercritical fluid-liquid-solid synthesis. Parallel electron energy loss spectroscopy (PEELS) was employed to study the band structure and electron density in the Ge nanowires. The observed increase in plasmon peak energy and peak width with decreasing nanowire diameter is attributed to quantum confinement effects. For electrical characterization, Ge nanowires were deposited onto a patterned Si/SiO2 substrate. E-beam lithography was then used to form electrode contacts to individual nanowires. The influence of nanowire diameter, surface chemistry and crystallographic defects on electron transport properties were investigated and the comparison of Ge nanowire conductivity with respect to bulk, intrinsic Ge will be presented.

ContextD: an algorithm to identify contextual properties of medical terms in a Dutch clinical corpus.

Science.gov (United States)

Afzal, Zubair; Pons, Ewoud; Kang, Ning; Sturkenboom, Miriam C J M; Schuemie, Martijn J; Kors, Jan A

2014-11-29

In order to extract meaningful information from electronic medical records, such as signs and symptoms, diagnoses, and treatments, it is important to take into account the contextual properties of the identified information: negation, temporality, and experiencer. Most work on automatic identification of these contextual properties has been done on English clinical text. This study presents ContextD, an adaptation of the English ConText algorithm to the Dutch language, and a Dutch clinical corpus. We created a Dutch clinical corpus containing four types of anonymized clinical documents: entries from general practitioners, specialists' letters, radiology reports, and discharge letters. Using a Dutch list of medical terms extracted from the Unified Medical Language System, we identified medical terms in the corpus with exact matching. The identified terms were annotated for negation, temporality, and experiencer properties. To adapt the ConText algorithm, we translated English trigger terms to Dutch and added several general and document specific enhancements, such as negation rules for general practitioners' entries and a regular expression based temporality module. The ContextD algorithm utilized 41 unique triggers to identify the contextual properties in the clinical corpus. For the negation property, the algorithm obtained an F-score from 87% to 93% for the different document types. For the experiencer property, the F-score was 99% to 100%. For the historical and hypothetical values of the temporality property, F-scores ranged from 26% to 54% and from 13% to 44%, respectively. The ContextD showed good performance in identifying negation and experiencer property values across all Dutch clinical document types. Accurate identification of the temporality property proved to be difficult and requires further work. The anonymized and annotated Dutch clinical corpus can serve as a useful resource for further algorithm development.

Effect of electron beam on the properties of electron-acoustic rogue waves

Science.gov (United States)

El-Shewy, E. K.; Elwakil, S. A.; El-Hanbaly, A. M.; Kassem, A. I.

2015-04-01

The properties of nonlinear electron-acoustic rogue waves have been investigated in an unmagnetized collisionless four-component plasma system consisting of a cold electron fluid, Maxwellian hot electrons, an electron beam and stationary ions. It is found that the basic set of fluid equations is reduced to a nonlinear Schrodinger equation. The dependence of rogue wave profiles and the associated electric field on the carrier wave number, normalized density of hot electron and electron beam, relative cold electron temperature and relative beam temperature are discussed. The results of the present investigation may be applicable in auroral zone plasma.

Manganites in Perovskite Superlattices: Structural and Electronic Properties

KAUST Repository

Jilili, Jiwuer

2016-07-13

Perovskite oxides have the general chemical formula ABO3, where A is a rare-earth or alkali-metal cation and B is a transition metal cation. Perovskite oxides can be formed with a variety of constituent elements and exhibit a wide range of properties ranging from insulators, metals to even superconductors. With the development of growth and characterization techniques, more information on their physical and chemical properties has been revealed, which diversified their technological applications. Perovskite manganites are widely investigated compounds due to the discovery of the colossal magnetoresistance effect in 1994. They have a broad range of structural, electronic, magnetic properties and potential device applications in sensors and spintronics. There is not only the technological importance but also the need to understand the fundamental mechanisms of the unusual magnetic and transport properties that drive enormous attention. Manganites combined with other perovskite oxides are gaining interest due to novel properties especially at the interface, such as interfacial ferromagnetism, exchange bias, interfacial conductivity. Doped manganites exhibit diverse electrical properties as compared to the parent compounds. For instance, hole doped La0.7Sr0.3MnO3 is a ferromagnetic metal, whereas LaMnO3 is an antiferromagnetic insulator. Since manganites are strongly correlated systems, heterojunctions composed of manganites and other perovskite oxides are sunject to complex coupling of the spin, orbit, charge, and lattice degrees of freedom and exhibit unique electronic, magnetic, and transport properties. Electronic reconstructions, O defects, doping, intersite disorder, magnetic proximity, magnetic exchange, and polar catastrophe are some effects to explain these interfacial phenomena. In our work we use first-principles calculations to study the structural, electronic, and magnetic properties of manganite based superlattices. Firstly, we investigate the electronic

Variable electronic properties of lateral phosphorene-graphene heterostructures.

Science.gov (United States)

Tian, Xiaoqing; Liu, Lin; Du, Yu; Gu, Juan; Xu, Jian-Bin; Yakobson, Boris I

2015-12-21

Phosphorene and graphene have a tiny lattice mismatch along the armchair direction, which can result in an atomically sharp in-plane interface. The electronic properties of the lateral heterostructures of phosphorene/graphene are investigated by the first-principles method. Here, we demonstrate that the electronic properties of this type of heterostructure can be highly tunable by the quantum size effects and the externally applied electric field (Eext). At strong Eext, Dirac Fermions can be developed with Fermi velocities around one order smaller than that of graphene. Undoped and hydrogen doped configurations demonstrate three drastically different electronic phases, which reveal the strongly tunable potential of this type of heterostructure. Graphene is a naturally better electrode for phosphorene. The transport properties of two-probe devices of graphene/phosphorene/graphene exhibit tunnelling transport characteristics. Given these results, it is expected that in-plane heterostructures of phosphorene/graphene will present abundant opportunities for applications in optoelectronic and electronic devices.

Electronic properties of graphene-based bilayer systems

Energy Technology Data Exchange (ETDEWEB)

Rozhkov, A.V., E-mail: arozhkov@gmail.com [CEMS, RIKEN, Saitama 351-0198 (Japan); Institute for Theoretical and Applied Electrodynamics, Russian Academy of Sciences, 125412 Moscow (Russian Federation); Moscow Institute of Physics and Technology, Dolgoprudny, Moscow Region, 141700 (Russian Federation); Sboychakov, A.O. [CEMS, RIKEN, Saitama 351-0198 (Japan); Institute for Theoretical and Applied Electrodynamics, Russian Academy of Sciences, 125412 Moscow (Russian Federation); Rakhmanov, A.L. [CEMS, RIKEN, Saitama 351-0198 (Japan); Institute for Theoretical and Applied Electrodynamics, Russian Academy of Sciences, 125412 Moscow (Russian Federation); Moscow Institute of Physics and Technology, Dolgoprudny, Moscow Region, 141700 (Russian Federation); All-Russia Research Institute of Automatics, Moscow, 127055 (Russian Federation); Nori, Franco, E-mail: fnori@riken.jp [CEMS, RIKEN, Saitama 351-0198 (Japan); Physics Department, The University of Michigan, Ann Arbor, MI 48109-1040 (United States)

2016-08-23

This article reviews the theoretical and experimental work related to the electronic properties of bilayer graphene systems. Three types of bilayer stackings are discussed: the AA, AB, and twisted bilayer graphene. This review covers single-electron properties, effects of static electric and magnetic fields, bilayer-based mesoscopic systems, spin–orbit coupling, dc transport and optical response, as well as spontaneous symmetry violation and other interaction effects. The selection of the material aims to introduce the reader to the most commonly studied topics of theoretical and experimental research in bilayer graphene.

Substitutionally doped phosphorene: electronic properties and gas sensing.

Science.gov (United States)

Suvansinpan, Nawat; Hussain, Fayyaz; Zhang, Gang; Chiu, Cheng Hsin; Cai, Yongqing; Zhang, Yong-Wei

2016-02-12

Phosphorene, a new elemental two-dimensional material, has attracted increasing attention owing to its intriguing electronic properties. In particular, pristine phospohorene, due to its ultrahigh surface-volume ratio and high chemical activity, has been shown to be promising for gas sensing (Abbas et al 2015 ACS Nano 9 5618). To further enhance its sensing ability, we perform first-principles calculations based on density functional theory to study substitutionally doped phosphorene with 17 different atoms, focusing on structures, energetics, electronic properties and gas sensing. Our calculations reveal that anionic X (X = O, C and S) dopants have a large binding energy and highly dispersive electronic states, signifying the formation of covalent X-P bonds and thus strong structural stability. Alkali atom (Li and Na) doping is found to donate most of the electrons in the outer s-orbital by forming ionic bonds with P, and the band gap decreases by pushing down the conduction band, suggesting that the optical and electronic properties of the doped phosphorene can be tailored. For doping with VIIIB-group (Fe, Co and Ni) elements, a strong affinity is predicted and the binding energy and charge transfer are correlated strongly with their electronegativity. By examining NO molecule adsorption, we find that these metal doped phosphorenes (MDPs) in general exhibit a significantly enhanced chemical activity compared with pristine phosphorene. Our study suggests that substitutionally doped phosphorene shows many intriguing electronic and optic properties different from pristine phosphorene and MDPs are promising in chemical applications involving molecular adsorption and desorption processes, such as materials growth, catalysis, gas sensing and storage.

Electronic and magnetic properties of ultrathin rhodium nanowires

CERN Document Server

Wang Bao Lin; Ren-Yun; Sun Hou Qian; Chen Xiao Shuang; Zhao Ji Jun

2003-01-01

The structures of ultrathin rhodium nanowires are studied using empirical molecular dynamics simulations with a genetic algorithm. Helical multishell cylindrical and pentagonal packing structures are found. The electronic and magnetic properties of the rhodium nanowires are calculated using an spd tight-binding Hamiltonian in the unrestricted Hartree-Fock approximation. The average magnetic moment and electronic density of states are obtained. Our results indicate that the electronic and magnetic properties of the rhodium nanowires depend not only on the size of the wire but also on the atomic structure. In particular, centred pentagonal and hexagonal structures can be unusually ferromagnetic.

Dynamic properties of electrons in solids by neutron scattering

International Nuclear Information System (INIS)

Lovesey, S.W.

1980-12-01

Illustrative cases of the use of neutron scattering in the study of the electronic properties of materials discussed here include scattering by localised electrons, narrow band materials and electron plasmas. (U.K.)

Extraordinary electronic properties in uncommon structure types

Science.gov (United States)

Ali, Mazhar Nawaz

In this thesis I present the results of explorations into several uncommon structure types. In Chapter 1 I go through the underlying idea of how we search for new compounds with exotic properties in solid state chemistry. The ideas of exploring uncommon structure types, building up from the simple to the complex, using chemical intuition and thinking by analogy are discussed. Also, the history and basic concepts of superconductivity, Dirac semimetals, and magnetoresistance are briefly reviewed. In chapter 2, the 1s-InTaS2 structural family is introduced along with the discovery of a new member of the family, Ag0:79VS2; the synthesis, structure, and physical properties of two different polymorphs of the material are detailed. Also in this chapter, we report the observation of superconductivity in another 1s structure, PbTaSe2. This material is especially interesting due to it being very heavy (resulting in very strong spin orbit coulping (SOC)), layered, and noncentrosymmetric. Electronic structure calculations reveal the presence of a bulk 3D Dirac cone (very similar to graphene) that is gapped by SOC originating from the hexagonal Pb layer. In Chapter 3 we show the re-investigation of the crystal structure of the 3D Dirac semimetal, Cd3As2. It is found to be centrosymmetric, rather than noncentrosymmetric, and as such all bands are spin degenerate and there is a 4-fold degenerate bulk Dirac point at the Fermi level, making Cd3As2 a 3D electronic analog to graphene. Also, for the first time, scanning tunneling microscopy experiments identify a 2x2 surface reconstruction in what we identify as the (112) cleavage plane of single crystals; needle crystals grow with a [110] long axis direction. Lastly, in chapter 4 we report the discovery of "titanic" (sadly dubbed ⪉rge, nonsaturating" by Nature editors and given the acronym XMR) magnetoresistance (MR) in the non-magnetic, noncentrosymmetric, layered transition metal dichalcogenide WTe2; over 13 million% at 0.53 K in

Electronic properties of physisorbed helium

International Nuclear Information System (INIS)

Kossler, Sarah

2011-01-01

This thesis deals with electronic excitations of helium physisorbed on metal substrates. It is studied to what extent the electronic properties change compared to the gas phase due to the increased helium density and the proximity of the metal. Furthermore, the influence of different substrate materials is investigated systematically. To this end, up to two helium layers were adsorbed onto Ru (001), Pt (111), Cu (111), and Ag (111) surfaces in a custom-made cryostat. These samples were studied spectroscopically using synchrotron radiation and a time-of-flight detector. The experimental results were then analyzed in comparison with extensive theoretical model calculations.

Electronic properties of physisorbed helium

Energy Technology Data Exchange (ETDEWEB)

Kossler, Sarah

2011-09-22

This thesis deals with electronic excitations of helium physisorbed on metal substrates. It is studied to what extent the electronic properties change compared to the gas phase due to the increased helium density and the proximity of the metal. Furthermore, the influence of different substrate materials is investigated systematically. To this end, up to two helium layers were adsorbed onto Ru (001), Pt (111), Cu (111), and Ag (111) surfaces in a custom-made cryostat. These samples were studied spectroscopically using synchrotron radiation and a time-of-flight detector. The experimental results were then analyzed in comparison with extensive theoretical model calculations.

Investigation of electronic transport properties of some liquid transition metals

Science.gov (United States)

Patel, H. P.; Sonvane, Y. A.; Thakor, P. B.

2018-04-01

We investigated electronic transport properties of some liquid transition metals (V, Cr, Mn, Fe, Co and Pt) using Ziman formalism. Our parameter free model potential which is realized on ionic and atomic radius has been incorporated with the Hard Sphere Yukawa (HSY) reference system to study the electronic transport properties like electrical resistivity (ρ), thermal conductivity (σ) and thermo electrical power (Q). The screening effect on aforesaid properties has been studied by using different screening functions. The correlations of our results and others data with in addition experimental values are profoundly promising to the researchers working in this field. Also, we conclude that our newly constructed parameter free model potential is capable to explain the aforesaid electronic transport properties.

Fundamentals of the Physics of Solids Volume 2: Electronic Properties

CERN Document Server

Sólyom, Jenő

2009-01-01

This book is the second of a single-authored, three-volume series that aims to deliver a comprehensive and self-contained account of the vast field of solid-state physics. It goes far beyond most classic texts in the presentation of the properties of solids and experimentally observed phenomena, along with the basic concepts and theoretical methods used to understand them and the essential features of various experimental techniques. The first volume deals with the atomic and magnetic structure and dynamics of solids, the second with those electronic properties that can be understood in the one-particle approximation, and the third with the effects due to interactions and correlations between electrons. This volume is devoted to the electronic properties of metals and semiconductors in the independent-electron approximation. After a brief discussion of the free-electron models by Drude and Sommerfeld, the methods for calculating and measuring the band structure of Bloch electrons moving in the periodic potent...

Silicon-germanium (Sige) nanostructures production, properties and applications in electronics

CERN Document Server

Usami, N

2011-01-01

Nanostructured silicon-germanium (SiGe) provides the prospect of novel and enhanced electronic device performance. This book reviews the materials science and technology of SiGe nanostructures, including crystal growth, fabrication of nanostructures, material properties and applications in electronics.$bNanostructured silicon-germanium (SiGe) opens up the prospects of novel and enhanced electronic device performance, especially for semiconductor devices. Silicon-germanium (SiGe) nanostructures reviews the materials science of nanostructures and their properties and applications in different electronic devices. The introductory part one covers the structural properties of SiGe nanostructures, with a further chapter discussing electronic band structures of SiGe alloys. Part two concentrates on the formation of SiGe nanostructures, with chapters on different methods of crystal growth such as molecular beam epitaxy and chemical vapour deposition. This part also includes chapters covering strain engineering and mo...

Structure-property effects on mechanical, friction and wear properties of electron modified PTFE filled EPDM composite

Directory of Open Access Journals (Sweden)

2009-01-01

Full Text Available Tribological properties of Ethylene-Propylene-Diene-rubber (EPDM containing electron modified Polytetrafluoroethylene (PTFE have been investiagted with the help of pin on disk tribometer without lubrication for a testing time of 2 hrs in atmospheric conditions at a sliding speed and applied normal load of 0.05 m•s–1 and FN = 1 N, respectively. Radiation-induced chemical changes in electron modified PTFE powders were analyzed using Electron Spin Resonance (ESR and Fourier Transform Infrared (FTIR specroscopy to characterize the effects of compatibility and chemical coupling of modified PTFE powders with EPDM on mechanical, friction and wear properties. The composites showed different friction and wear behaviour due to unique morphology, dispersion behaviour and radiation functionalization of PTFE powders. In general, EPDM reinforced with electron modified PTFE powder demonstrated improvement both in mechanical and tribological properties. However, the enhanced compatibility of PTFE powder resulting from the specific chemical coupling of PTFE powder with EPDM has been found crucial for mechanical, friction and wear properties.

Synthesis Properties and Electron Spin Resonance Properties of Titanic Materials

International Nuclear Information System (INIS)

Cho, Jung Min; Lee, Jun; Kim, Tak Hee; Sun, Min Ho; Jang, Young Bae; Cho, Sung June

2009-01-01

Titanic materials were synthesized by hydrothermal method of TiO 2 anatase in 10M LiOH, 10M NaOH, and 14M KOH at 130 deg. C for 30 hours. Alkaline media were removed from the synthesized products using 0.1N HCl aqueous solution. The as-prepared samples were characterized by scanning electron microscope, transmission electron microscope, X-ray diffraction, Brunauer-Emmett-Teller isotherm, and electron spin resonance. Different shapes of synthesized products were observed through the typical electron microscope and indicated that the formation of the different morphologies depends on the treatment conditions of highly alkaline media. Many micropores were observed in the cubic or octahedral type of TiO 2 samples through the typical electron microscope and Langmuir adsorption-desorption isotherm of liquid nitrogen at 77 deg. K. Electron spin resonance studies have also been carried out to verify the existence of paramagnetic sites such as oxygen vacancies on the titania samples. The effect of alkali metal ions on the morphologies and physicochemical properties of nanoscale titania are discussed.

Electronic properties and phase transitions in low-dimensional semiconductors

International Nuclear Information System (INIS)

Panich, A M

2008-01-01

We present the first review of the current state of the literature on electronic properties and phase transitions in TlX and TlMX 2 (M = Ga, In; X = Se, S, Te) compounds. These chalcogenides belong to a family of the low-dimensional semiconductors possessing chain or layered structure. They are of significant interest because of their highly anisotropic properties, semi- and photoconductivity, nonlinear effects in their I-V characteristics (including a region of negative differential resistance), switching and memory effects, second harmonic optical generation, relaxor behavior and potential applications for optoelectronic devices. We review the crystal structure of TlX and TlMX 2 compounds, their transport properties under ambient conditions, experimental and theoretical studies of the electronic structure, transport properties and semiconductor-metal phase transitions under high pressure, and sequences of temperature-induced structural phase transitions with intermediate incommensurate states. The electronic nature of the ferroelectric phase transitions in the above-mentioned compounds, as well as relaxor behavior, nanodomains and possible occurrence of quantum dots in doped and irradiated crystals is discussed. (topical review)

Electronic properties of graphene antidot lattices

DEFF Research Database (Denmark)

Fürst, Joachim Alexander; Pedersen, Jesper Goor; Flindt, C.

2009-01-01

Graphene antidot lattices constitute a novel class of nano-engineered graphene devices with controllable electronic and optical properties. An antidot lattice consists of a periodic array of holes that causes a band gap to open up around the Fermi level, turning graphene from a semimetal...... into a semiconductor. We calculate the electronic band structure of graphene antidot lattices using three numerical approaches with different levels of computational complexity, efficiency and accuracy. Fast finite-element solutions of the Dirac equation capture qualitative features of the band structure, while full...

Magnetic and electronic properties of some actinide intermetallic compounds

International Nuclear Information System (INIS)

Yaar, Ilan

1992-06-01

The electronic structure and magnetic properties of the light actinide intermetallic compounds are often related to interplay between localized and itinerant (band like) behavior of the 5f- electrons. In the present work, the properties of some actinide, mainly Np, intermetallic compounds were studied by Mossbauer effect, ac and dc susceptibility, X-ray and Neutron diffraction techniques. 1. NpX 2 (X=Ga,Si) - Both compounds order ferromagnetically at TC=55(2) and 48(2) K respectively. A comparison of our data with the results for other NpX 2 (X=Al,As,Sb,Tl) compounds indicates that NpGa 2 is a highly localized 5f electron system, whereas in NpSi 2 the 5f electrons are partially delocalized. The magnetic properties of NpX 2 compounds can neither be consistently explained within the conventional crystal electric field picture (CEF) nor by takink into account hybridization dressing of local spin density models. 2. NpX 3 (X=Ga,Si,In,Al) in the cubic AuCu 3 (Pm3m) crystallographic structure - From the Mossbauer isomer shift (IS) data we argue that the Np ion in the NpX 3 family is close to the formal 3+ (5I 4 ) charge state. The magnetic moment of the Np in NpSi 3 is totally suppressed whereas in NpGa 3 and NpAl 3 a localized (narrow band) moment is established. However, in NpIn 3 at 4.2 K, a modulated magnetic moment (0-1.5μB) is observed. Comparing the magnetic behavior of the NpX 3 family (X=Si,Ge,Ga, Al,In and Sn), we find an impressive variation of the magnetic properties, from temperature independent paramagnetism (TIP), localized and modulated ordered moments, to the formation of a concentrated Kondo lattice. Hybridization of 5f electrons with ligand electrons appears to play a crucial role in establishing these magnetic properties. However, at present a consistent theoretical picture can not be drawn. 3. XFe 4 Al 8 (X=Ho,Np,U) spin galss (SG) systems in the ThMn 12 (I 4 /mmm) crystallographic structure - Localized and itinerant behaviour of the f electrons

Electronic and ground state properties of ThTe

Energy Technology Data Exchange (ETDEWEB)

Bhardwaj, Purvee, E-mail: purveebhardwaj@gmail.com; Singh, Sadhna, E-mail: drsadhna100@gmail.com [High Pressure Research Lab. Department of Physics Barkatullah University, Bhopal (MP) 462026 (India)

2016-05-06

The electronic properties of ThTe in cesium chloride (CsCl, B2) structure are investigated in the present paper. To study the ground state properties of thorium chalcogenide, the first principle calculations have been calculated. The bulk properties, including lattice constant, bulk modulus and its pressure derivative are obtained. The calculated equilibrium structural parameters are in good agreement with the available experimental and theoretical results.

Electron impact phenomena and the properties of gaseous ions

CERN Document Server

Field, F H; Massey, H S W; Brueckner, Keith A

1970-01-01

Electron Impact Phenomena and the Properties of Gaseous Ions, Revised Edition deals with data pertaining to electron impact and to molecular gaseous ionic phenomena. This book discusses electron impact phenomena in gases at low pressure that involve low-energy electrons, which result in ion formation. The text also describes the use of mass spectrometers in electron impact studies and the degree of accuracy obtained when measuring electron impact energies. This book also reviews relatively low speed electrons and the transitions that result in the ionization of the atomic system. This text the

Fabrication and Electronic Properties of CZTSe

Energy Technology Data Exchange (ETDEWEB)

Bishop, Douglas M.; McCandless, Brian E.; Haight, Richard; Mitzi, David B.; Birkmire, Robert W.

2014-06-09

To solve the open circuit voltage limitation in Cu2ZnSn(SSe)4 further understanding of defects and the fundamental properties of the bulk material are needed. Although there are a number of literature reports of single crystals, the vast majority are made with a flux agent such as iodine which could potentially act as a dopant or affect defect properties in the material. In this report 2-5 mm single crystals of CZTSe of different compositions were achieved by solid state reaction of elements in a sealed ampoule below the melt temperature without a flux agent. The bulk composition of single crystals are compared to electronic and opto-electronic properties from Hall and photoluminescence (PL) measurements. Intergrain measurements showed record hole mobilities for pure CZTSe in excess of 100 cm2/Vs. PL intensity and uniformity were improved by removing inhomogeneities and surface phases through crystal polishing, followed by Br-methanol etching to remove polishing damage. Despite processing conditions more favorable to equilibrium crystal conditions, a broad PL peak is observed with significant luminescence below the band-gap similar to literature reports of band-tailing. A more detailed publication of results and further experiments will be reported in an upcoming Journal of Photovoltaics.

Electronic transport properties of pentacene single crystals upon exposure to air

NARCIS (Netherlands)

Jurchescu, OD; Baas, J; Palstra, TTM; Jurchescu, Oana D.

2005-01-01

We report the effect of air exposure on the electronic properties of pentacene single crystals. Air can diffuse reversibly in and out of the crystals and influences the physical properties. We discern two competing mechanisms that modulate the electronic transport. The presence of oxygen increases

Machine learning of molecular electronic properties in chemical compound space

International Nuclear Information System (INIS)

Montavon, Grégoire; Müller, Klaus-Robert; Rupp, Matthias; Gobre, Vivekanand; Hansen, Katja; Tkatchenko, Alexandre; Vazquez-Mayagoitia, Alvaro; Anatole von Lilienfeld, O

2013-01-01

The combination of modern scientific computing with electronic structure theory can lead to an unprecedented amount of data amenable to intelligent data analysis for the identification of meaningful, novel and predictive structure–property relationships. Such relationships enable high-throughput screening for relevant properties in an exponentially growing pool of virtual compounds that are synthetically accessible. Here, we present a machine learning model, trained on a database of ab initio calculation results for thousands of organic molecules, that simultaneously predicts multiple electronic ground- and excited-state properties. The properties include atomization energy, polarizability, frontier orbital eigenvalues, ionization potential, electron affinity and excitation energies. The machine learning model is based on a deep multi-task artificial neural network, exploiting the underlying correlations between various molecular properties. The input is identical to ab initio methods, i.e. nuclear charges and Cartesian coordinates of all atoms. For small organic molecules, the accuracy of such a ‘quantum machine’ is similar, and sometimes superior, to modern quantum-chemical methods—at negligible computational cost. (paper)

Machine learning of molecular electronic properties in chemical compound space

Science.gov (United States)

Montavon, Grégoire; Rupp, Matthias; Gobre, Vivekanand; Vazquez-Mayagoitia, Alvaro; Hansen, Katja; Tkatchenko, Alexandre; Müller, Klaus-Robert; Anatole von Lilienfeld, O.

2013-09-01

The combination of modern scientific computing with electronic structure theory can lead to an unprecedented amount of data amenable to intelligent data analysis for the identification of meaningful, novel and predictive structure-property relationships. Such relationships enable high-throughput screening for relevant properties in an exponentially growing pool of virtual compounds that are synthetically accessible. Here, we present a machine learning model, trained on a database of ab initio calculation results for thousands of organic molecules, that simultaneously predicts multiple electronic ground- and excited-state properties. The properties include atomization energy, polarizability, frontier orbital eigenvalues, ionization potential, electron affinity and excitation energies. The machine learning model is based on a deep multi-task artificial neural network, exploiting the underlying correlations between various molecular properties. The input is identical to ab initio methods, i.e. nuclear charges and Cartesian coordinates of all atoms. For small organic molecules, the accuracy of such a ‘quantum machine’ is similar, and sometimes superior, to modern quantum-chemical methods—at negligible computational cost.

Molecular structure, photoluminescent and electroluminescent properties of bis(2-(4-methyl-2-hydroxyphenyl)benzothiazolate) zinc with excellent electron-transport characteristics

International Nuclear Information System (INIS)

Xu Huixia; Xu Bingshe; Fang Xiaohong; Yue Yan; Chen Liuqing; Wang Hua; Hao Yuying

2011-01-01

Highlights: → The synthesis, crystal structure and photophysical properties of Zn(4-MeBTZ) 2 were reported. → The electron-transport property was investigated by theoretical calculations and experimental. → We found that Zn(4-MeBTZ) 2 has a higher electron mobility than that of [Zn(BTZ) 2 ] 2 and the devices based on it have a lower turn-on voltage. - Abstract: In this article, the molecular structure, photoluminescent and electroluminescent properties of bis(2-(4-methyl-2-hydroxyphenyl) benzothiazolate) zinc (Zn(4-MeBTZ) 2 ) with good electron-transport characteristics were reported. This complex was identified as triclinic structure with the strong intermolecular π-π stacking interactions between the benzothiazolate/phenoxido rings and weak intramolecular hydrogen bonds by X-ray single-crystal diffraction. Quantum chemical method has been employed to investigate electron structure and charge transport property. The blue-green light emission was observed by fabricating double-layer devices using Zn(4-MeBTZ) 2 as electron-transport and NPB as hole-transport material. The performance of organic light-emitting devices based on Zn(4-MeBTZ) 2 is much better than that of the devices based on [Zn(BTZ) 2 ] 2 .

Structure, Electronic and Nonlinear Optical Properties of Furyloxazoles and Thienyloxazoles

International Nuclear Information System (INIS)

Dagli, Ozlem; Gok, Rabia; Bahat, Mehmet; Ozbay, Akif

2016-01-01

Geometry optimization, electronic and nonlinear optical properties of isomers of furyloxazole and thienyloxazole molecules are carried out at the B3LYP/6-311++G(2d,p) level. The conformational analysis of 12 compounds have been studied as a function of torsional angle between rings. Electronic and NLO properties such as dipole moment, energy gap, polarizability and first hyperpolarizability were also calculated. (paper)

Size-dependent electronic properties of metal nanostructures

Indian Academy of Sciences (India)

First page Back Continue Last page Overview Graphics. Size-dependent electronic properties of metal nanostructures. G.U. Kulkarni. Chemistry and Physics of Materials Unit. Jawaharlal Nehru Centre for Advanced Scientific Research. Bangalore, India. kulkarni@jncasr.ac.in.

Synthesis Properties and Electron Spin Resonance Properties of Titanic Materials (abstract)

Science.gov (United States)

Cho, Jung Min; Lee, Jun; Kim, Tak Hee; Sun, Min Ho; Jang, Young Bae; Cho, Sung June

2009-04-01

Titanic materials were synthesized by hydrothermal method of TiO2 anatase in 10M LiOH, 10M NaOH, and 14M KOH at 130° C for 30 hours. Alkaline media were removed from the synthesized products using 0.1N HCl aqueous solution. The as-prepared samples were characterized by scanning electron microscope, transmission electron microscope, X-ray diffraction, Brunauer-Emmett-Teller isotherm, and electron spin resonance. Different shapes of synthesized products were observed through the typical electron microscope and indicated that the formation of the different morphologies depends on the treatment conditions of highly alkaline media. Many micropores were observed in the cubic or octahedral type of TiO2 samples through the typical electron microscope and Langmuir adsorption-desorption isotherm of liquid nitrogen at 77° K. Electron spin resonance studies have also been carried out to verify the existence of paramagnetic sites such as oxygen vacancies on the titania samples. The effect of alkali metal ions on the morphologies and physicochemical properties of nanoscale titania are discussed.

Electronic properties of bromine-doped carbon nanotubes

CERN Document Server

Jhi, S H; Cohen, M L

2002-01-01

Intercalation of bromine molecules (Br2) into single-wall carbon nanotube (SWNT) ropes is studied using the ab initio pseudopotential density functional method. Electronic and vibrational properties of the SWNT and Br2 are studied for various bromine concentrations. A drastic change in the charge transfer, bromine stretching-mode, and bromine bond-length is observed when the bromine-bromine distance decreases. Calculated electronic structures show that, at high bromine concentrations, the bromine ppsigma level broadens due to the interbromine interaction. These states overlap with the electronic bands of the SWNT near the Fermi level which results in a substantial charge transfer from carbon to bromine.

Electronic transport properties of nanostructured MnSi-films

Science.gov (United States)

Schroeter, D.; Steinki, N.; Scarioni, A. Fernández; Schumacher, H. W.; Süllow, S.; Menzel, D.

2018-05-01

MnSi, which crystallizes in the cubic B20 structure, shows intriguing magnetic properties involving the existence of skyrmions in the magnetic phase diagram. Bulk MnSi has been intensively investigated and thoroughly characterized, in contrast to MnSi thin film, which exhibits widely varying properties in particular with respect to electronic transport. In this situation, we have set out to reinvestigate the transport properties in MnSi thin films by means of studying nanostructure samples. In particular, Hall geometry nanostructures were produced to determine the intrinsic transport properties.

Electronic and optical properties of finite carbon nanotubes in an electric field

International Nuclear Information System (INIS)

Chen, R B; Lee, C H; Chang, C P; Lin, M F

2007-01-01

The effects, caused by the geometric structure and an electric field (E), on the electronic and optical properties of quasi-zero-dimensional finite carbon nanotubes are explored by employing the tight-binding model coupled with curvature effects. Electronic properties (state energies, symmetry of electronic states, energy spacing and state degeneracy) are significantly affected by the magnitude and the direction of the electric field and the geometric structure (radius, length and chirality). The electric field, by lowering the symmetry of finite carbon nanotubes, modifies the electronic properties. Thus, the optical excitation spectra, excited by electric polarization parallel to the nanotube axis, exhibit rich delta-function-like peaks, which reveal the characteristics of the electronic properties. Therefore it follows that geometric structure and E influence the low-energy absorption spectra, i.e. the change of frequency of the first peak, the alternation of the peak height and the production of the new peaks. There are more absorption peaks when E is oriented closer to the cross-section plane. Moreover, the very complicated optical absorption spectra are characteristic for the individual chiral carbon nanotube due to its specific geometric structure. Above all, the predicted absorption spectra and the associated electronic properties could be verified by optical measurements

Electronic transport properties of phenylacetylene molecular junctions

International Nuclear Information System (INIS)

Liu Wen; Cheng Jie; Yan Cui-Xia; Li Hai-Hong; Wang Yong-Juan; Liu De-Sheng

2011-01-01

Electronic transport properties of a kind of phenylacetylene compound— (4-mercaptophenyl)-phenylacetylene are calculated by the first-principles method in the framework of density functional theory and the nonequilibrium Green's function formalism. The molecular junction shows an obvious rectifying behaviour at a bias voltage larger than 1.0 V. The rectification effect is attributed to the asymmetry of the interface contacts. Moreover, at a bias voltage larger than 2.0 V, which is not referred to in a relevant experiment [Fang L, Park J Y, Ma H, Jen A K Y and Salmeron M 2007 Langmuir 23 11522], we find a negative differential resistance phenomenon. The negative differential resistance effect may originate from the change of the delocalization degree of the molecular orbitals induced by the bias. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

Elastic properties and electron transport in InAs nanowires

Energy Technology Data Exchange (ETDEWEB)

Migunov, Vadim

2013-02-22

The electron transport and elastic properties of InAs nanowires grown by chemical vapor deposition on InAs (001) substrate were studied experimentally, in-situ in a transmission electron microscope (TEM). A TEM holder allowing the measurement of a nanoforce while simultaneous imaging nanowire bending was used. Diffraction images from local areas of the wire were recorded to correlate elastic properties with the atomic structure of the nanowires. Another TEM holder allowing the application of electrical bias between the nanowire and an apex of a metallic needle while simultaneous imaging the nanowire in TEM or performing electron holography was used to detect mechanical vibrations in mechanical study or holographical observation of the nanowire inner potential in the electron transport studies. The combination of the scanning probe methods with TEM allows to correlate the measured electric and elastic properties of the nanowires with direct identification of their atomic structure. It was found that the nanowires have different atomic structures and different stacking fault defect densities that impacts critically on the elastic properties and electric transport. The unique methods, that were applied in this work, allowed to obtain dependencies of resistivity and Young's modulus of left angle 111 right angle -oriented InAs nanowires on defect density and diameter. It was found that the higher is the defect density the higher are the resistivity and the Young's modulus. Regarding the resistivity, it was deduced that the stacking faults increase the scattering of the electrons in the nanowire. These findings are consistent with the literature, however, the effect described by the other groups is not so pronounced. This difference can be attributed to the significant incompleteness of the physical models used for the data analysis. Regarding the elastic modulus, there are several mechanisms affecting the elasticity of the nanowires discussed in the thesis. It

Electrical properties of irradiated PVA film by using ion/electron beam

Science.gov (United States)

Abdelrahman, M. M.; Osman, M.; Hashhash, A.

2016-02-01

Ion/electron beam bombardment has shown great potential for improving the surface properties of polymers. Low-energy charged (ion/electron) beam irradiation of polymers is a good technique to modify properties such as electrical conductivity, structural behavior, and their mechanical properties. This paper reports on the effect of nitrogen and electron beam irradiation on the electrical properties of polyvinyl alcohol (PVA) films. PVA films of 4 mm were exposed to a charged (ion/electron) beam for different treatment times (15, 30, and 60 minutes); the beam was produced from a dual beam source using nitrogen gas with the other ion/electron source parameters optimized. The dielectric loss tangent tan δ , electrical conductivity σ , and dielectric constant ɛ ^' } in the frequency range 100 Hz-100 kHz were measured at room temperature. The variation of dielectric constant and loss tangent as a function of frequency was also studied at room temperature. The dielectric constant was found to be strongly dependent on frequency for both ion and electron beam irradiation doses. The real (ɛ ^' }) and imaginary (ɛ ^' ' }) parts of the dielectric constant decreased with frequency for all irradiated and non-irradiated samples. The AC conductivity showed an increase with frequency for all samples under the influence of both ion and electron irradiation for different times. Photoluminescence (PL) spectral changes were also studied. The formation of clusters and defects (which serve as non-radiative centers on the polymer surface) is confirmed by the decrease in the PL intensity.

Electronic Structure and Optical Properties Of EuIn2P2

KAUST Repository

Singh, Nirpendra

2011-10-25

The electronic structures and, optical and magneto‐optical properties of a newly found Zintl compound EuIn2P2 have been investigated within the density‐functional theory using the highly precise full‐potential linear‐augmented‐plane‐wave method. Results of detailed investigation of the electronic structure and related properties are reported.

Equilibrium and stability properties of relativistic electron rings and E-layers

International Nuclear Information System (INIS)

Uhm, H.

1976-01-01

Equilibrium and stability properties of magnetically confined partially-neutralized thin electron ring and E-layer are investigated using the Vlasov-Maxwell equations. The analysis is carried out within the context of the assumption that the minor dimensions (a,b) of the system are much less than the collisionless skin depth (c/antiω/sub p/). The equilibrium configuration of the E-layer is assumed to be an infinitely long, azimuthally symmetric hollow electron beam which is aligned parallel to a uniform axial magnetic field. On the other hand, the electron ring is located at the midplane of an externally imposed mirror field which acts to confine the ring both axially and radially. The equilibrium properties of the E-layer and electron ring are obtained self-consistently for several choices of equilibrium electron distribution function. The negative-mass instability analysis is carried out for the relativistic E-layer equilibrium in which all of the electrons have the same transverse energy and a spread in canonical angular momentum, assuming a fixed ion background. The ion resonance instability properties are investigated for a relativistic nonneutral E-layer aligned parallel to a uniform magnetic field and located between two ground coaxial cylindrical conductors. The stability properties of a nonrelativistic electron ring is investigated within the framework of the linearized Vlasov-Poisson equations. The dispersion relation is obtained for the self-consistent electron distribution function in which all electrons have the same value of energy an the same value of canonical angular momentum. The positive ions in the electron ring are assumed to form an immobile partially neutralizing background. The stability criteria as well as the instability growth rates are derived and discussed including the effect of geometrical configuration of the system. Equilibrium space-charge effects play a significant role in stability behavior

Stability, electronic and thermodynamic properties of aluminene from first-principles calculations

Energy Technology Data Exchange (ETDEWEB)

Yuan, Junhui [School of Optical and Electronic Information, Huazhong University of Science and Technology, Wuhan, Hubei 430074 (China); Yu, Niannian [School of Science, Wuhan University of Technology, Wuhan, Hubei 430070 (China); Xue, Kanhao, E-mail: xkh@hust.edu.cn [School of Optical and Electronic Information, Huazhong University of Science and Technology, Wuhan, Hubei 430074 (China); Miao, Xiangshui [School of Optical and Electronic Information, Huazhong University of Science and Technology, Wuhan, Hubei 430074 (China)

2017-07-01

Highlights: • We have predicted two NEW stable phases of atomic layer aluminum, buckled and 8-Pmmn aluminene. • We have revealed the electronic structures and bonding characteristics of aluminene. • Thermodynamic properties of aluminene were investigated based on phonon properties. - Abstract: Using first-principles calculations based on density functional theory (DFT), we have investigated the structure stability and electronic properties of both buckled and 8-Pmmn phase aluminene. Phonon dispersion analysis reveals that the buckled and 8-Pmmn aluminene are dynamically stable. The band structure shows that both the buckled and 8-Pmmn aluminene exhibit metallic behavior. Finally, the thermodynamic properties are investigated based on phonon properties.

Stability, electronic and thermodynamic properties of aluminene from first-principles calculations

International Nuclear Information System (INIS)

Yuan, Junhui; Yu, Niannian; Xue, Kanhao; Miao, Xiangshui

2017-01-01

Highlights: • We have predicted two NEW stable phases of atomic layer aluminum, buckled and 8-Pmmn aluminene. • We have revealed the electronic structures and bonding characteristics of aluminene. • Thermodynamic properties of aluminene were investigated based on phonon properties. - Abstract: Using first-principles calculations based on density functional theory (DFT), we have investigated the structure stability and electronic properties of both buckled and 8-Pmmn phase aluminene. Phonon dispersion analysis reveals that the buckled and 8-Pmmn aluminene are dynamically stable. The band structure shows that both the buckled and 8-Pmmn aluminene exhibit metallic behavior. Finally, the thermodynamic properties are investigated based on phonon properties.

The thermal and mechanical properties of electron beam-irradiated polylactide

International Nuclear Information System (INIS)

Kuk, In Seol; Jung, Chan Hee; Hwang, In Tae; Choi, Jae Hak; Nho, Young Chang

2010-01-01

The effect of electron beam irradiation on the thermal and mechanical properties of polylactide (PLA) was investigated in this research. PLA films were irradiated by electron beams at different absorption doses ranging from 20 to 200 kGy. The thermal and mechanical properties of the irradiated PLA films were investigated by means of differential scanning calorimeter, thermogravimetric analyzer, universal testing machine, dynamic mechanical analyzer, and thermal mechanical analyzer. The results revealed that the chain scission of the PLA predominated over the crosslinking during the irradiation, which considerably deteriorated the thermal and mechanical properties of the PLA

Electronic properties of a biased graphene bilayer

International Nuclear Information System (INIS)

Castro, Eduardo V; Lopes dos Santos, J M B; Novoselov, K S; Morozov, S V; Geim, A K; Peres, N M R; Nilsson, Johan; Castro Neto, A H; Guinea, F

2010-01-01

We study, within the tight-binding approximation, the electronic properties of a graphene bilayer in the presence of an external electric field applied perpendicular to the system-a biased bilayer. The effect of the perpendicular electric field is included through a parallel plate capacitor model, with screening correction at the Hartree level. The full tight-binding description is compared with its four-band and two-band continuum approximations, and the four-band model is shown to always be a suitable approximation for the conditions realized in experiments. The model is applied to real biased bilayer devices, made out of either SiC or exfoliated graphene, and good agreement with experimental results is found, indicating that the model is capturing the key ingredients, and that a finite gap is effectively being controlled externally. Analysis of experimental results regarding the electrical noise and cyclotron resonance further suggests that the model can be seen as a good starting point for understanding the electronic properties of graphene bilayer. Also, we study the effect of electron-hole asymmetry terms, such as the second-nearest-neighbour hopping energies t' (in-plane) and γ 4 (inter-layer), and the on-site energy Δ.

Local Electronic And Dielectric Properties at Nanosized Interfaces

Energy Technology Data Exchange (ETDEWEB)

Bonnell, Dawn A. [Univ. of Pennsylvania, Philadelphia, PA (United States)

2015-02-23

Final Report to the Department of Energy for period 6/1/2000 to 11/30/2014 for Grant # DE-FG02-00ER45813-A000 to the University of Pennsylvania Local Electronic And Dielectric Properties at Nanosized Interfaces PI: Dawn Bonnell The behavior of grain boundaries and interfaces has been a focus of fundamental research for decades because variations of structure and composition at interfaces dictate mechanical, electrical, optical and dielectric properties in solids. Similarly, the consequence of atomic and electronic structures of surfaces to chemical and physical interactions are critical due to their implications to catalysis and device fabrication. Increasing fundamental understanding of surfaces and interfaces has materially advanced technologies that directly bear on energy considerations. Currently, exciting developments in materials processing are enabling creative new electrical, optical and chemical device configurations. Controlled synthesis of nanoparticles, semiconducting nanowires and nanorods, optical quantum dots, etc. along with a range of strategies for assembling and patterning nanostructures portend the viability of new devices that have the potential to significantly impact the energy landscape. As devices become smaller the impact of interfaces and surfaces grows geometrically. As with other nanoscale phenomena, small interfaces do not exhibit the same properties as do large interfaces. The size dependence of interface properties had not been explored and understanding at the most fundamental level is necessary to the advancement of nanostructured devices. An equally important factor in the behavior of interfaces in devices is the ability to examine the interfaces under realistic conditions. For example, interfaces and boundaries dictate the behavior of oxide fuel cells which operate at extremely high temperatures in dynamic high pressure chemical environments. These conditions preclude the characterization of local properties during fuel cell

Electronic and magnetic properties of 3d transition metal-doped strontium clusters: Prospective magnetic superatoms

International Nuclear Information System (INIS)

Chauhan, Vikas; Sen, Prasenjit

2013-01-01

Highlights: • Structural, electronic and magnetic properties of TM-Sr clusters are studied using DFT methods. • CrSr 9 and MnSr 10 have enhanced stability in the CrSr n and MnSrn series. • These two clusters behave as magnetic superatoms. • A qualitative understanding of the magnetic coupling between two superatom units is offered. • Reactivity of these superatoms to molecular oxygen also studied. - Abstract: Structural, electronic and magnetic properties of 3d transition metal doped strontium clusters are studied using first-principles electronic structure methods based on density functional theory. Clusters with enhanced kinetic and thermodynamic stability are identified by studying their hardness, second order energy difference and adiabatic spin excitation energy. CrSr 9 and MnSr 10 are found to have enhanced stability. They retain their structural identities in assemblies, and are classified as magnetic superatoms. A qualitative understanding of the magnetic coupling between two cluster units is arrived at. Reactivity of these superatoms with O 2 molecule is also studied. Prospects for using these magnetic superatoms in applications are discussed

Carbon nanotube on Si(001): structural and electronic properties

International Nuclear Information System (INIS)

Orellana, W.; Fazzio, A.; Miwa, R.W.

2003-01-01

Full text: The promising nanoscale technology based on carbon nanotubes has attracted much attention due to the unique electronic, chemical and mechanical properties of the nanotubes. Single-wall carbon nanotubes (SWCNs) provide an ideal atomically uniform one dimensional (1D) conductors, having a strong electronic confinement around its circumference, which can be retained up to room temperature[1]. This interesting property may lead one to consider SWCNs as 1D conductors for the development of nanoscale electronic devices. In this work the structural and electronic properties of the contact between a metallic (6,6) SWCN adsorbed on a silicon (001) surface are studied from first-principles total-energy calculations. We consider two adsorption sites for the tube on the Si(001) surface: on the top of the Si-dimer rows and on the surface 'trench' between two consecutive dimer rows. Our results show a chemical bond between the nanotube and Si(001) when the tube is located along the 'trench', which corresponds to the only bound structure. We find a binding energy per tube length of 0.21 eV/angstrom. We also verified that the binding energy depends on the rotation of the tube. Typically, a rotation of 15 deg can reduce the binding energy up to 0.07 eV/angstrom. Our calculated electronic properties indicate that the most stable structure shows a subband associated to the tube/surface bond that cross the Fermi level. This result indicates an enhanced metallic behavior along the tube/surface contact characterizing a 1D quantum wire. The charge transfer between the Si surface and the tube is also discussed. [1] Z. Yao, C. Dekker, and P. Avouris in Carbon Nanotubes, M. S. Dresselhaus, G. Dresselhaus, and P. Avouris Eds., (Springer, Berlin 2001), p. 147. (author)

Electron beam crosslinked PVC : structure property relationships

International Nuclear Information System (INIS)

Gupta, Neeraj K.; Sabharwal, Sunil

2001-01-01

PVC is used extensively for its insulating properties for the manufacture of wires and cables and for other applications. Its gradual degradation, oxidation and even dehydro chlorination restricts use for long lasting period in installations such as high temperature zones, underground cables, communication systems, electro-nuclear facilities, etc. The technological properties and performance characteristics of PVC based insulation can be improved via crosslinking by high-energy electrons. PVC is however a polymer, which on irradiation predominantly undergoes degradation. To avoid degradation, it needs to be compounded with sensitizing agents or multifunctional monomers so that crosslinking is the predominant reaction. Radiation cross linkable formulations are complex mixtures of resin and various additives incorporated for achieving desired technological and performance characteristics, ease of processing and improving quality. The proper choice of additives and sensitizing agents enable low dose requirements for efficient crosslinking and improvements in various technological properties. The purposes of this work was to investigate the effect of using a binary sensitizer blend of a trifunctional monomer and a rubber in PVC, and develop suitable electron beam cross linkable formulations for wire insulation. This paper presents some aspects of the investigations and development of insulation demonstrated at industrial scale

Investigation of Iron-based double perovskite oxides on the magnetic phase stability, mechanical, electronic and optical properties via first-principles calculation

Energy Technology Data Exchange (ETDEWEB)

Rached, H., E-mail: habib_rached@yahoo.fr [Laboratoire des Matériaux Magnétiques, Faculté des Sciences Exactes, Université Djillali Liabès de Sidi Bel-Abbès, Sidi Bel-Abbès, 22000 (Algeria); Département de Physique, Faculté des Sciences Exactes et Informatique, Université Hassiba BenBouali de Chlef, Chlef, 02000 (Algeria); Bendaoudia, S. [Laboratoire des Matériaux Magnétiques, Faculté des Sciences Exactes, Université Djillali Liabès de Sidi Bel-Abbès, Sidi Bel-Abbès, 22000 (Algeria); Rached, D., E-mail: rachdj@yahoo.fr [Laboratoire des Matériaux Magnétiques, Faculté des Sciences Exactes, Université Djillali Liabès de Sidi Bel-Abbès, Sidi Bel-Abbès, 22000 (Algeria)

2017-06-01

The main goal of the present work is to obtain report on the magnetic phase stability, mechanical, electronic and optical properties of double perovskite oxides Pb{sub 2}FeMO{sub 6} (M = Mo, Re and W) by employing the ab-initio plane-wave method, based on the density functional theory (DFT). The exchange-correlation (XC) energy of electrons was treated using the Perdew–Burke–Ernzerhof parametrization. The ground-state electronic properties for different magnetic configurations were calculated. The formation enthalpies has been evaluated in order to determinate the stability of our compounds. The independent elastic constants and the related mechanical properties are investigated. The electronic structure calculation reveal the half-metallic ferrimagnets (FiM-HM) for all investigated compounds. The optical constants as the dielectric function, refractive index, optical reflectivity and absorption coefficient were calculated and discussed in detail. Therefore, our compounds are identified as potential candidates for spintronic applications and high performance electronic devices. - Highlights: • Based on the DFT calculation, the Pb{sub 2}FeMO{sub 6} (M = Mo, Re and W) compounds have been investigated. • The ground-state properties are predicted. • The mechanical properties reveals that these compounds are stable against any elastic deformations. • The electronic structures reveals the half-metallic ferrimagnets (FiM-HM) for all investigated compounds.

Charge carrier mobility and electronic properties of Al(Op3: impact of excimer formation

Directory of Open Access Journals (Sweden)

Andrea Magri

2015-05-01

Full Text Available We have studied the electronic properties and the charge carrier mobility of the organic semiconductor tris(1-oxo-1H-phenalen-9-olatealuminium(III (Al(Op3 both experimentally and theoretically. We experimentally estimated the HOMO and LUMO energy levels to be −5.93 and −3.26 eV, respectively, which were close to the corresponding calculated values. Al(Op3 was successfully evaporated onto quartz substrates and was clearly identified in the absorption spectra of both the solution and the thin film. A structured steady state fluorescence emission was detected in solution, whereas a broad, red-shifted emission was observed in the thin film. This indicates the formation of excimers in the solid state, which is crucial for the transport properties. The incorporation of Al(Op3 into organic thin film transistors (TFTs was performed in order to measure the charge carrier mobility. The experimental setup detected no electron mobility, while a hole mobility between 0.6 × 10−6 and 2.1 × 10−6 cm2·V−1·s−1 was measured. Theoretical simulations, on the other hand, predicted an electron mobility of 9.5 × 10−6 cm2·V−1·s−1 and a hole mobility of 1.4 × 10−4 cm2·V−1·s−1. The theoretical simulation for the hole mobility predicted an approximately one order of magnitude higher hole mobility than was observed in the experiment, which is considered to be in good agreement. The result for the electron mobility was, on the other hand, unexpected, as both the calculated electron mobility and chemical common sense (based on the capability of extended aromatic structures to efficiently accept and delocalize additional electrons suggest more robust electron charge transport properties. This discrepancy is explained by the excimer formation, whose inclusion in the multiscale simulation workflow is expected to bring the theoretical simulation and experiment into agreement.

Electronic properties of single-molecule junction: Effect of the molecular distortion

International Nuclear Information System (INIS)

Gao, W.; Zhao, M.; Jiang, Q.

2009-01-01

For a model system consisting of a benzenedithio (BDT) molecule sandwiched between two Au plates, the electronic properties as a function of different BDT geometry are investigated using density functional theory. The distorted BDT structures are got through stretching the electrode distance. The corresponding electronic properties, including the spatial distribution of the frontier orbits, the gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital levels and density of states at the Fermi energy are determined. It reveals that the molecular distortion essentially determines electronic structures. The result should be beneficial to understand the stress-dependent or structure-dependent transport mechanism of electrons of the BDT junction.

Electronic and Optical Properties of Twisted Bilayer Graphene

Science.gov (United States)

Huang, Shengqiang

The ability to isolate single atomic layers of van der Waals materials has led to renewed interest in the electronic and optical properties of these materials as they can be fundamentally different at the monolayer limit. Moreover, these 2D crystals can be assembled together layer by layer, with controllable sequence and orientation, to form artificial materials that exhibit new features that are not found in monolayers nor bulk. Twisted bilayer graphene is one such prototype system formed by two monolayer graphene layers placed on top of each other with a twist angle between their lattices, whose electronic band structure depends on the twist angle. This thesis presents the efforts to explore the electronic and optical properties of twisted bilayer graphene by Raman spectroscopy and scanning tunneling microscopy measurements. We first synthesize twisted bilayer graphene with various twist angles via chemical vapor deposition. Using a combination of scanning tunneling microscopy and Raman spectroscopy, the twist angles are determined. The strength of the Raman G peak is sensitive to the electronic band structure of twisted bilayer graphene and therefore we use this peak to monitor changes upon doping. Our results demonstrate the ability to modify the electronic and optical properties of twisted bilayer graphene with doping. We also fabricate twisted bilayer graphene by controllable stacking of two graphene monolayers with a dry transfer technique. For twist angles smaller than one degree, many body interactions play an important role. It requires eight electrons per moire unit cell to fill up each band instead of four electrons in the case of a larger twist angle. For twist angles smaller than 0.4 degree, a network of domain walls separating AB and BA stacking regions forms, which are predicted to host topologically protected helical states. Using scanning tunneling microscopy and spectroscopy, these states are confirmed to appear on the domain walls when inversion

Structural and electronic properties of GaAsBi

International Nuclear Information System (INIS)

Achour, H.; Louhibi, S.; Amrani, B.; Tebboune, A.; Sekkal, N.

2008-05-01

The structural and electronic properties of the GaAs 1-x Bi x ternary alloy are investigated by means of two first principles and full potential methods, the linear augmented plane waves (FPLAPW) method and a recent version of the full potential linear muffin-tin orbitals method (FPLMTO) which enables an accurate treatment of the interstitial regions. In particular, we have found that the maximal GaBi mole fraction x for which GaBixAs 1-x remains a semiconductor is probably around x = 0.5. The electronic properties of (GaAs) m /(GaBi) n quantum well superlattices (SLs) have also been calculated and it is found that such SLs are semiconductors when m is larger or equal to n. (author)

First principles study of electronic properties, interband transitions and electron energy loss of α-graphyne

Science.gov (United States)

Behzad, Somayeh

2016-04-01

The electronic and optical properties of α-graphyne sheet are investigated by using density functional theory. The results confirm that α-graphyne sheet is a zero-gap semimetal. The optical properties of the α-graphyne sheet such as dielectric function, refraction index, electron energy loss function, reflectivity, absorption coefficient and extinction index are calculated for both parallel and perpendicular electric field polarizations. The optical spectra are strongly anisotropic along these two polarizations. For (E ∥ x), absorption edge is at 0 eV, while there is no absorption below 8 eV for (E ∥ z).

ELECTRONIC PUBLISHING AND THE EVOLVING INTERNATIONAL INTELLECTUAL PROPERTY REGIME

OpenAIRE

D. Langenberg

2000-01-01

As we leave the Industrial Age behind us and move into the Information Age, the transition from “bricks and mortar” commerce to electronic commerce and from paper to electronic publishing pose major challenges for international intellectual property regimes. Electronic commerce has taken off. Whatever concerns about consumer acceptance there were five years ago have given way to “click and mortar” business models where e-commerce has an established role complementing traditional commerce. The...

Electrical properties of gallium arsenide irradiated with electrons and neutrons

International Nuclear Information System (INIS)

Kol'chenko, T.I.; Lomako, V.M.

1975-01-01

A study was made of changes in the electrical properties of GaAs doped with Te, S, Se, Si, Ge, Sn (n 0 approximately 10 16 -10 18 cm -3 ) and irradiated either with 2.5-28 MeV electrons or with fast reactor neutrons. An analysis of changes in the electron density indicated that the rate of carrier removal by electron bombardment was independent of the dopant but was governed by isolated radiation defects. The change in the mobility due to irradiation with 2.5-10 MeV electrons was also governed by isolated defects. When the electron energy was increased to 28 MeV the main contribution to the change in the mobility was made by defect clusters. In the neutron-irradiation case the changes in the carrier density and mobility were mainly due to defect clusters and the nature of changes in the electrical properties was again independent of the dopant

The effect of impurities on the electronic properties of MgO

Energy Technology Data Exchange (ETDEWEB)

Jalili, Seifollah [Department of Chemistry, K.N. Toosi University of Technology, P.O. Box 16315-1618, Tehran (Iran, Islamic Republic of); Computational Physical Sciences Research Laboratory, Department of Nano-Science, Institute for Studies in Theoretical Physics and Mathematics (IPM), P.O. Box 19395-5531, Tehran (Iran, Islamic Republic of)], E-mail: sjalili@nano.ipm.ac.ir; Majidi, Roya [Department of Physics, Shahid Beheshti University, Tehran (Iran, Islamic Republic of)

2008-10-01

The effect of impurities on the electronic properties of MgO is investigated using the full potential linearized augmented plane-wave plus local-orbitals method based on density functional theory. The electronic band structures and density of states of MgO in the presence of Ca, Li, and Na impurities were calculated. It is found that increasing the amount of Ca impurity decreases the energy band gap and increases the width of the upper part of the valence band. Some of the considered impurities (Li and Na) change the electronic properties of MgO extensively.

The effect of impurities on the electronic properties of MgO

International Nuclear Information System (INIS)

Jalili, Seifollah; Majidi, Roya

2008-01-01

The effect of impurities on the electronic properties of MgO is investigated using the full potential linearized augmented plane-wave plus local-orbitals method based on density functional theory. The electronic band structures and density of states of MgO in the presence of Ca, Li, and Na impurities were calculated. It is found that increasing the amount of Ca impurity decreases the energy band gap and increases the width of the upper part of the valence band. Some of the considered impurities (Li and Na) change the electronic properties of MgO extensively

Density functional study of : Electronic and optical properties

Indian Academy of Sciences (India)

K C Bhamu

3Department of Physics, Swami Keshvanand Insitute of Technology, Management and Gramothan, ... Published online 20 June 2017. Abstract. This paper focusses on the electronic and optical properties of scandium-based silver delafossite.

Electronic and optical properties of lead iodide

DEFF Research Database (Denmark)

Ahuja, R.; Arwin, H.; Ferreira da Silva, A.

2002-01-01

The electronic properties and the optical absorption of lead iodide (PbI2) have been investigated experimentally by means of optical absorption and spectroscopic ellipsometry, and theoretically by a full-potential linear muffin-tin-orbital method. PbI2 has been recognized as a very promising...

Proton disorder in cubic ice: Effect on the electronic and optical properties

International Nuclear Information System (INIS)

Garbuio, Viviana; Pulci, Olivia; Cascella, Michele; Kupchak, Igor; Seitsonen, Ari Paavo

2015-01-01

The proton disorder in ice has a key role in several properties such as the growth mode, thermodynamical properties, and ferroelectricity. While structural phase transitions from proton disordered to proton ordered ices have been extensively studied, much less is known about their electronic and optical properties. Here, we present ab initio many body perturbation theory-based calculations of the electronic and optical properties of cubic ice at different levels of proton disorder. We compare our results with those from liquid water, that acts as an example of a fully (proton- and oxygen-)disordered system. We find that by increasing the proton disorder, a shrinking of the electronic gap occurs in ice, and it is smallest in the liquid water. Simultaneously, the excitonic binding energy decreases, so that the final optical gaps result to be almost independent on the degree of proton disorder. We explain these findings as an interplay between the local dipolar disorder and the electronic correlation

A new series of two-dimensional silicon crystals with versatile electronic properties

Science.gov (United States)

Chae, Kisung; Kim, Duck Young; Son, Young-Woo

2018-04-01

Silicon (Si) is one of the most extensively studied materials owing to its significance to semiconductor science and technology. While efforts to find a new three-dimensional (3D) Si crystal with unusual properties have made some progress, its two-dimensional (2D) phases have not yet been explored as much. Here, based on a newly developed systematic ab initio materials searching strategy, we report a series of novel 2D Si crystals with unprecedented structural and electronic properties. The new structures exhibit perfectly planar outermost surface layers of a distorted hexagonal network with their thicknesses varying with the atomic arrangement inside. Dramatic changes in electronic properties ranging from semimetal to semiconducting with indirect energy gaps and even to one with direct energy gaps are realized by varying thickness as well as by surface oxidation. Our predicted 2D Si crystals with flat surfaces and tunable electronic properties will shed light on the development of silicon-based 2D electronics technology.

Electronic Properties of Functional Biomolecules at Metal/Aqueous Solution Interfaces

DEFF Research Database (Denmark)

Zhang, Jingdong; Chi, Qijin; Kuznetsov, A.M.

2002-01-01

in electronic properties and stochastic single-molecule features and can be probed by new methods which approach the single-molecule level. Olle of these is in situ scanning tunneling microscopy (STM) in which single-molecule electronic properties directly in aqueous solution are probed. In situ STM combined...... with physical electrochemistry, single-crystal electrodes, and spectroscopic methods is now a new dimension in interfacial bioelectrochemistry. We overview first same approaches to spectroscopic single-molecule imaging, including fluorescence spectroscopy, chemical reaction dynamics, atomic force microscopy...

Electronic and optical properties of GaN under pressure: DFT calculations

Science.gov (United States)

Javaheri, Sahar; Boochani, Arash; Babaeipour, Manuchehr; Naderi, Sirvan

2017-12-01

Optical and electronic properties of ZB, RS and WZ structures of gallium nitride (GaN) are studied in equilibrium and under pressure using the first-principles calculation in the density functional theory (DFT) framework to obtain quantities like dielectric function, loss function, reflectance and absorption spectra, refractive index and their relation parameters. The electronic properties are studied using EV-GGA and GGA approximations and the results calculated by EV-GGA approximation were found to be much closer to the experimental results. The interband electron transitions are studied using the band structure and electron transition peaks in the imaginary part of the dielectric function; these transitions occur in three structures from N-2p orbital to Ga-4s and Ga-4p orbitals in the conduction band. Different optical properties of WZ structure were calculated in two polarization directions of (100) and (001) and the results were close to each other. Plasmon energy corresponding to the main peak of the energy-loss function in RS with the value of 26 eV was the highest one, which increased under pressure. In general, RS shows more different properties than WZ and ZB.

Electronic structures and magnetic/optical properties of metal phthalocyanine complexes

Energy Technology Data Exchange (ETDEWEB)

Baba, Shintaro; Suzuki, Atsushi, E-mail: suzuki@mat.usp.ac.jp; Oku, Takeo [Department of Materials Science, The University of Shiga Prefecture. 2500 Hassaka, Hikone, Shiga 522-8533 (Japan)

2016-02-01

Electronic structures and magnetic / optical properties of metal phthalocyanine complexes were studied by quantum calculations using density functional theory. Effects of central metal and expansion of π orbital on aromatic ring as conjugation system on the electronic structures, magnetic, optical properties and vibration modes of infrared and Raman spectra of metal phthalocyanines were investigated. Electron and charge density distribution and energy levels near frontier orbital and excited states were influenced by the deformed structures varied with central metal and charge. The magnetic parameters of chemical shifts in {sup 13}C-nuclear magnetic resonance ({sup 13}C-NMR), principle g-tensor, A-tensor, V-tensor of electric field gradient and asymmetry parameters derived from the deformed structures with magnetic interaction of nuclear quadruple interaction based on electron and charge density distribution with a bias of charge near ligand under crystal field.

Manganites in Perovskite Superlattices: Structural and Electronic Properties

KAUST Repository

Jiwuer, Jilili

2016-01-01

Perovskite manganites are widely investigated compounds due to the discovery of the colossal magnetoresistance effect in 1994. They have a broad range of structural, electronic, magnetic properties and potential device applications in sensors

Charge-transfer properties in the gas electron multiplier

International Nuclear Information System (INIS)

Han, Sanghyo; Kim, Yongkyun; Cho, Hyosung

2004-01-01

The charge transfer properties of a gas electron multiplier (GEM) were systematically investigated over a broad range of electric field configurations. The electron collection efficiency and the charge sharing were found to depend on the external fields, as well as on the GEM voltage. The electron collection efficiency increased with the collection field up to 90%, but was essentially independent of the drift field strength. A double conical GEM has a 10% gain increase with time due to surface charging by avalanche ions whereas this effect was eliminated with the cylindrical GEM. The positive-ion feedback is also estimated. (author)

Characterization of front-end electronics for CZT based handheld radioisotope identifier

Energy Technology Data Exchange (ETDEWEB)

Lombigit, L., E-mail: lojius@nm.gov.my [Malaysian Nuclear Agency, Bangi, 43000 Kajang, Selangor (Malaysia); Rahman, Nur Aira Abd; Mohamad, Glam Hadzir Patai; Ibrahim, Maslina Mohd; Yussup, Nolida; Yazid, Khairiah; Jaafar, Zainudin

2016-01-22

A radioisotope identifier device based on large volume Co-planar grid CZT detector is current under development at Malaysian Nuclear Agency. This device is planned to be used for in-situ identification of radioisotopes based on their unique energies. This work reports on electronics testing performed on the front-end electronics (FEE) analog section comprising charge sensitive preamplifier-pulse shaping amplifier chain. This test involves measurement of charge sensitivity, pulse parameters and electronics noise. This report also present some preliminary results on the spectral measurement obtained from gamma emitting radioisotopes.

Electronic properties of carbon nanotubes with polygonized cross sections

International Nuclear Information System (INIS)

Charlier, J.; Lambin, P.; Ebbesen, T.

1996-01-01

The electronic properties of carbon nanotubes having polygonized cross sections instead of purely circular ones, such as recently observed using transmission electron microscopy, are investigated with plane-wave ab initio pseudopotential local-density-functional calculations and simple tight-binding models. Strong σ * -π * hybridization effects occur in zigzag nanotubes due to the high curvature located near the edges of the polygonal cross-section prism. These effects, combined with a lowering of symmetry, dramatically affect the electronic properties of the nanotubes. It is found that modified low-lying conduction-band states are introduced either into the bandgap of insulating nanotubes, or below the degenerate states that form the top of the valence band of metallic nanotubes, leading the corresponding nanostructures to be metals, semimetals, or at least very-small-gap semiconductors. The degree of the polygon representing the cross section of the tube, and the sharpness of the edge angles, are found to be major factors in the hybridization effect, and consequently govern the electronic behavior at the Fermi level. copyright 1996 The American Physical Society

Optical properties and electron transport in low-dimensional nanostructures

Czech Academy of Sciences Publication Activity Database

Král, Karel; Menšík, Miroslav

2011-01-01

Roč. 54, 2-2 (2011), s. 4-13 ISSN 0021-3411 R&D Projects: GA MŠk(CZ) OC10007 Institutional research plan: CEZ:AV0Z10100520; CEZ:AV0Z40500505 Keywords : quantum dots * electron -photon interaction * optical properties * electron relaxation * DNA molecule Subject RIV: BE - The oretical Physics http://elibrary.ru/contents.asp?issueid=1010336

Theoretical study of electronic transport properties of a graphene-silicene bilayer

Energy Technology Data Exchange (ETDEWEB)

Berdiyorov, G. R. [Qatar Environment and Energy Research Institute, Qatar Foundation, P.O. Box 5825, Doha (Qatar); Bahlouli, H. [Department of Physics, King Fahd University of Petroleum and Minerals, 31261 Dhahran (Saudi Arabia); Saudi Center for Theoretical Physics, 31261 Dhahran (Saudi Arabia); Peeters, F. M. [Departement Fysica, Universiteit Antwerpen, Groenenborgerlaan 171, B-2020 Antwerpen (Belgium)

2015-06-14

Electronic transport properties of a graphene-silicene bilayer system are studied using density-functional theory in combination with the nonequilibrium Green's function formalism. Depending on the energy of the electrons, the transmission can be larger in this system as compared to the sum of the transmissions of separated graphene and silicene monolayers. This effect is related to the increased electron density of states in the bilayer sample. At some energies, the electronic states become localized in one of the layers, resulting in the suppression of the electron transmission. The effect of an applied voltage on the transmission becomes more pronounced in the layered sample as compared to graphene due to the larger variation of the electrostatic potential profile. Our findings will be useful when creating hybrid nanoscale devices where enhanced transport properties will be desirable.

Hydration effect on the electronic transport properties of oligomeric phenylene ethynylene molecular junctions

International Nuclear Information System (INIS)

Zong-Liang, Li; Huai-Zhi, Li; Yong, Ma; Guang-Ping, Zhang; Chuan-Kui, Wang

2010-01-01

A first-principles computational method based on the hybrid density functional theory is developed to simulate the electronic transport properties of oligomeric phenylene ethynylene molecular junctions with H 2 O molecules accumulated in the vicinity as recently reported by Na et al. [Nanotechnology 18 424001 (2007)]. The numerical results show that the hydrogen bonds between the oxygen atoms of the oligomeric phenylene ethynylene molecule and H 2 O molecules result in the localisation of the molecular orbitals and lead to the lower transition peaks. The H 2 O molecular chains accumulated in the vicinity of the molecular junction can not only change the electronic structure of the molecular junctions, but also open additional electronic transport pathways. The obvious influence of H 2 O molecules on the electronic structure of the molecular junction and its electronic transport properties is thus demonstrated. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

Modulation of electronic and magnetic properties in InSe nanoribbons: edge effect

Science.gov (United States)

Wu, Meng; Shi, Jun-jie; Zhang, Min; Ding, Yi-min; Wang, Hui; Cen, Yu-lang; Guo, Wen-hui; Pan, Shu-hang; Zhu, Yao-hui

2018-05-01

Quite recently, the two-dimensional (2D) InSe nanosheet has become a hot material with great promise for advanced functional nano-devices. In this work, for the first time, we perform first-principles calculations on the structural, electronic, magnetic and transport properties of 1D InSe nanoribbons with/without hydrogen or halogen saturation. We find that armchair ribbons, with various edges and distortions, are all nonmagnetic semiconductors, with a direct bandgap of 1.3 (1.4) eV for bare (H-saturated) ribbons, and have the same high electron mobility of about 103 cm2V‑1s‑1 as the 2D InSe nanosheet. Zigzag InSe nanoribbons exhibit metallic behavior and diverse intrinsic ferromagnetic properties, with the magnetic moment of 0.5–0.7 μ B per unit cell, especially for their single-edge spin polarization. The edge spin orientation, mainly dominated by the unpaired electrons of the edge atoms, depends sensitively on the edge chirality. Hydrogen or halogen saturation can effectively recover the structural distortion, and modulate the electronic and magnetic properties. The binding energy calculations show that the stability of InSe nanoribbons is analogous to that of graphene and better than in 2D InSe nanosheets. These InSe nanoribbons, with novel electronic and magnetic properties, are thus very promising for use in electronic, spintronic and magnetoresistive nano-devices.

State-specific transport properties of electronically excited Ar and C

Science.gov (United States)

Istomin, V. A.; Kustova, E. V.

2018-05-01

In the present study, a theoretical model of state-resolved transport properties in electronically excited atomic species developed earlier is applied to argon and carbon atomic species. It is shown that for Ar and C, similarly to the case of atomic nitrogen and oxygen, the Slater-like models can be applied to calculate diameters of electronically excited atoms. Using the Slater-like model it is shown that for half-filled N (2 px1py1pz1) and full-filled Ar (3 px2py2pz2) electronic shells the growth of atomic radius goes slowly compared to C (2 px1py1) and O (2 px2py1pz1). The effect of collision diameters on the transport properties of Ar and C is evaluated. The influence of accounted number of electronic levels on the transport coefficients is examined for the case of Boltzmann distributions over electronic energy levels. It is emphasized that in the temperature range 1000-14000 K, for Boltzmann-like distributions over electronic states the number of accounted electronic levels do not influence the transport coefficients. Contrary to this, for higher temperatures T > 14000 K this effect becomes of importance, especially for argon.

Electronic properties of T graphene-like C-BN sheets: A density functional theory study

Science.gov (United States)

Majidi, R.

2015-11-01

We have used density functional theory to study the electronic properties of T graphene-like C, C-BN and BN sheets. The planar T graphene with metallic property has been considered. The results show that the presence of BN has a considerable effect on the electronic properties of T graphene. The T graphene-like C-BN and BN sheets show semiconducting properties. The energy band gap is increased by enhancing the number of BN units. The possibility of opening and controlling band gap opens the door for T graphene in switchable electronic devices.

Intellectual property in consumer electronics, software and technology startups

CERN Document Server

Halt, Jr , Gerald B; Stiles, Amber R; Fesnak, Robert

2014-01-01

This book provides a comprehensive guide to procuring, utilizing and monetizing intellectual property rights, tailored for readers in the high-tech consumer electronics and software industries, as well as technology startups.  Numerous, real examples, case studies and scenarios are incorporated throughout the book to illustrate the topics discussed.  Readers will learn what to consider throughout the various creative phases of a product’s lifespan from initial research and development initiatives through post-production.  Readers will gain an understanding of the intellectual property protections afforded to U.S. corporations, methods to pro-actively reduce potential problems, and guidelines for future considerations to reduce legal spending, prevent IP theft, and allow for greater profitability from corporate innovation and inventiveness. • Offers a comprehensive guide to intellectual property for readers in high-tech consumer electronics, software and technology startups; • Uses real case studies...

Identifying patients with hypertension: a case for auditing electronic health record data.

Science.gov (United States)

Baus, Adam; Hendryx, Michael; Pollard, Cecil

2012-01-01

Problems in the structure, consistency, and completeness of electronic health record data are barriers to outcomes research, quality improvement, and practice redesign. This nonexperimental retrospective study examines the utility of importing de-identified electronic health record data into an external system to identify patients with and at risk for essential hypertension. We find a statistically significant increase in cases based on combined use of diagnostic and free-text coding (mean = 1,256.1, 95% CI 1,232.3-1,279.7) compared to diagnostic coding alone (mean = 1,174.5, 95% CI 1,150.5-1,198.3). While it is not surprising that significantly more patients are identified when broadening search criteria, the implications are critical for quality of care, the movement toward the National Committee for Quality Assurance's Patient-Centered Medical Home program, and meaningful use of electronic health records. Further, we find a statistically significant increase in potential cases based on the last two or more blood pressure readings greater than or equal to 140/90 mm Hg (mean = 1,353.9, 95% CI 1,329.9-1,377.9).

[Physical properties of f electron systems]: Progress report, February 1987-January 1988

International Nuclear Information System (INIS)

Riseborough, P.S.

1988-01-01

This paper discusses the progress in research on f electron systems. The major properties discussed in this paper are: magnetic properties, transport properties, heavy fermion superconductivity, and photo-emission spectroscopy

Properties of the electron cloud in a high-energy positron and electron storage ring

International Nuclear Information System (INIS)

Harkay, K.C.; Rosenberg, R.A.

2003-01-01

Low-energy, background electrons are ubiquitous in high-energy particle accelerators. Under certain conditions, interactions between this electron cloud and the high-energy beam can give rise to numerous effects that can seriously degrade the accelerator performance. These effects range from vacuum degradation to collective beam instabilities and emittance blowup. Although electron-cloud effects were first observed two decades ago in a few proton storage rings, they have in recent years been widely observed and intensely studied in positron and proton rings. Electron-cloud diagnostics developed at the Advanced Photon Source enabled for the first time detailed, direct characterization of the electron-cloud properties in a positron and electron storage ring. From in situ measurements of the electron flux and energy distribution at the vacuum chamber wall, electron-cloud production mechanisms and details of the beam-cloud interaction can be inferred. A significant longitudinal variation of the electron cloud is also observed, due primarily to geometrical details of the vacuum chamber. Such experimental data can be used to provide realistic limits on key input parameters in modeling efforts, leading ultimately to greater confidence in predicting electron-cloud effects in future accelerators.

Text mining electronic health records to identify hospital adverse events

DEFF Research Database (Denmark)

Gerdes, Lars Ulrik; Hardahl, Christian

2013-01-01

Manual reviews of health records to identify possible adverse events are time consuming. We are developing a method based on natural language processing to quickly search electronic health records for common triggers and adverse events. Our results agree fairly well with those obtained using manu...

Properties of short-range and long-range correlation energy density functionals from electron-electron coalescence

International Nuclear Information System (INIS)

Gori-Giorgi, Paola; Savin, Andreas

2006-01-01

The combination of density-functional theory with other approaches to the many-electron problem through the separation of the electron-electron interaction into a short-range and a long-range contribution is a promising method, which is raising more and more interest in recent years. In this work some properties of the corresponding correlation energy functionals are derived by studying the electron-electron coalescence condition for a modified (long-range-only) interaction. A general relation for the on-top (zero electron-electron distance) pair density is derived, and its usefulness is discussed with some examples. For the special case of the uniform electron gas, a simple parametrization of the on-top pair density for a long-range only interaction is presented and supported by calculations within the ''extended Overhauser model.'' The results of this work can be used to build self-interaction corrected short-range correlation energy functionals

Electron beam technology for modifying the functional properties of maize starch

International Nuclear Information System (INIS)

Nemtanu, M.R.; Minea, R.; Kahraman, K.; Koksel, H.; Ng, P.K.W.; Popescu, M.I.; Mitru, E.

2007-01-01

Maize starch is a versatile biopolymer with a wide field of applications (e.g. foods, pharmaceutical products, adhesives, etc.). Nowadays there is a continuous and intensive search for new methods and techniques to modify its functional properties due to the fact that native form of starch may exhibit some disadvantages in certain applications. Radiation technology is frequently used to change the properties of different polymeric materials. Thus, the goal of the work is to discuss the application of accelerated electron beams on maize starch in the view of changing some of its functional properties. Maize starch has been irradiated with doses up to 52.15 kGy by using electron beam technology and the modifications of differential scanning calorimetry (DSC) and pasting characteristics, paste clarity, freezing and thawing stability as well as colorimetric characteristics have been investigated. The results of the study revealed that the measured properties can be modified by electron beam treatment and, therefore, this method can be an efficient and ecological alternative to obtain modified maize starch

Electronic and magnetic properties of pristine and hydrogenated borophene nanoribbons

Science.gov (United States)

Meng, Fanchen; Chen, Xiangnan; Sun, Songsong; He, Jian

2017-07-01

The groundbreaking works in graphene and graphene nanoribbons (GNRs) over the past decade, and the very recent discovery of borophene naturally draw attention to the yet-to-be-explored borophene nanoribbons (BNRs). We herein report a density functional theory (DFT) study of the electronic and magnetic properties of BNRs. The foci are the impact of orientation (denoted as BxNRs and ByNRs with their respective periodic orientations along x- and y-axis), ribbon width (Nx, Ny=4-15), and hydrogenation effects on the geometric, electronic and magnetic properties of BNRs. We found that the anisotropic quasi-planar geometric structure of BNR and the edge states largely govern its electronic and magnetic properties. In particular, pristine ByNRs adopt a magnetic ground state, either anti-ferromagnetic (AFM) or ferromagnetic (FM) depending on the ribbon width, while pristine BxNRs are non-magnetic (NM). Upon hydrogenation, all BNRs exhibit NM. Interestingly, both pristine and hydrogenated ByNRs undergo a metal-semiconductor-metal transition at Ny=7, while all BxNRs remain metallic.

First principle study of structural, electronic and fermi surface properties of aluminum praseodymium

Science.gov (United States)

Shugani, Mani; Aynyas, Mahendra; Sanyal, S. P.

2018-05-01

We present a structural, Electronic and Fermi surface properties of Aluminum Praseodymium (AlPr) using First-principles density functional calculation by using full potential linearized augmented plane wave (FP-LAPW) method within generalized gradient approximation (GGA). The ground state properties along with electronic and Fermi surface properties are studied. It is found that AlPr is metallic and the bonding between Al and Pr is covalent.

Exploring high-pressure FeB{sub 2}: Structural and electronic properties predictions

Energy Technology Data Exchange (ETDEWEB)

Harran, Ismail [School of Physical Science and Technology, Key Laboratory of Advanced Technologies of Materials, Ministry of Education of China, Southwest Jiaotong University, Chengdu, 610031 (China); Al Fashir University (Sudan); Wang, Hongyan [School of Physical Science and Technology, Key Laboratory of Advanced Technologies of Materials, Ministry of Education of China, Southwest Jiaotong University, Chengdu, 610031 (China); Chen, Yuanzheng, E-mail: cyz@calypso.org.cn [School of Physical Science and Technology, Key Laboratory of Advanced Technologies of Materials, Ministry of Education of China, Southwest Jiaotong University, Chengdu, 610031 (China); Jia, Mingzhen [School of Physical Science and Technology, Key Laboratory of Advanced Technologies of Materials, Ministry of Education of China, Southwest Jiaotong University, Chengdu, 610031 (China); Wu, Nannan [School of Mathematics, Physics and Biological Engineering, Inner Mongolia University of Science & Technology, Baotou, 014010 (China)

2016-09-05

The high pressure (HP) structural phase of FeB{sub 2} compound is investigated by using first-principles crystal structure prediction based on the CALYPSO technique. A thermodynamically stable phase of FeB{sub 2} with space group Imma is predicted at pressure above 225 GPa, which is characterized by a layered orthorhombic structure containing puckered graphite-like boron layers. Its electronic and mechanical properties are identified and analyzed. The feature of band structures favors the occurrence of superconductivity, whereas, the calculated Pugh's ratio reveals that the HP Imma structure exhibits ductile mechanical property. - Highlights: • The high pressure structural phase of FeB{sub 2} compound is firstly investigated by the CALYPSO technique. • A thermodynamically stable Imma phase of FeB{sub 2} is predicted at pressure above 225 GPa. • The Imma structure is characterized by a 2D boron network containing puckered graphite-like boron layers. • The band feature of Imma structure favors the occurrence of superconductivity. • The calculated Pugh's ratio suggests that the Imma structure exhibits ductile mechanical property.

Electronic properties and mechanical strength of β-phosphorene nano-ribbons

Energy Technology Data Exchange (ETDEWEB)

Swaroop, Ram; Bhatia, Pradeep; Kumar, Ashok, E-mail: ashok@cup.ac.in [Centre for Physical Sciences, School of Basic and Applied Sciences, Central University of Punjab, Bathinda, India-151001 (India)

2016-05-06

We have performed first principles calculations to find out the effect of mechanical strain on the electronic properties of zig-zag edged nano ribbons of β-phosphorene. It is found that electronic band-gap get opened-up to 2.61 eV by passivation of the edges of ribbons. Similarly, the mechanical strength is found to be increase from 1.75 GPa to 2.65 GPa on going from unpassivated nano ribbons to passivated ones along with the 2% increase in ultimate tensile strain. The band-gap value of passivated ribbon gets decreased to 0.43 eV on applying strain up to which the ribbon does not break. These tunable properties of β-phospherene with passivation with H-atom and applying mechanical strain offer its use in tunable nano electronics.

All-electron study of ultra-incompressible superhard material ReB2: structural and electronic properties

International Nuclear Information System (INIS)

Yan-Ling, Li; Guo-Hua, Zhong; Zhi, Zeng

2009-01-01

This paper investigates the structural and electronic properties of rhenium diboride by first-principles calculation based on density functional theory. The obtained results show that the calculated equilibrium structural parameters of ReB 2 are in excellent agreement with experimental values. The calculated bulk modulus is 361 GPa in comparison with that of the experiment. The compressibility of ReB 2 is lower than that of well-known OsB 2 . The anisotropy of the bulk modulus is confirmed by c/a ratio as a function of pressure curve and the bulk modulus along different axes along with the electron density distribution. The high bulk modulus is attributed to the strong covalent bond between Re-d and B-p orbitals and the wider pseudogap near the Fermi level, which could be deduced from both electron charge density distribution and density of states. The band structure and density of states of ReB 2 exhibit that this material presents metallic behavior. The good metallicity and ultra-incompressibility of ReB 2 might suggest its potential application as pressure-proof conductors. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

Electronic and optical properties of diamond/organic semiconductor heterostructures

Energy Technology Data Exchange (ETDEWEB)

Gajewski, Wojciech; Garrido, Jose; Niedermeier, Martin; Stutzmann, Martin [Walter Schottky Institute, TU Muenchen, Am Coulombwall 3, 85748 Garching (Germany); Williams, Oliver; Haenen, Ken [Institute for Materials Research, University of Hasselt, Wetenschapspark 1, BE-3590 Diepenbeek (Belgium)

2007-07-01

Different diamond substrates (single crystalline: SCD, poly-crystalline: PCD and nano-crystalline: NCD) were used to investigate the electronic and optical properties of the diamond/organic semiconductor heterostructures. Layers of a poly[ethynyl-(2-decyloxy-5methoxy)benzene] - PEB, pentacene and 4-nitro-biphenyl-4-diazonium cations - Ph-Ph-NO{sub 2} were prepared by spin coating, thermal evaporation and grafting, respectively. The measurements of the electronic transport along the organic layer were performed using a Hg probe as well as Hall effect measurements in the temperature range 70-400 K. The I-V characteristics of the B-doped diamond/organic semiconductor heterostructures were measured at room temperature by means of the Hg probe. Undoped IIa and undoped PCD films were used for a study of the optical and optoelectronic properties of prepared heterostructures. The influence of the organic layer homogeneity and layer thickness on the optical properties will be discussed. Furthermore, preliminary data on perpendicular and parallel transport in the heterostructures layer will be reported.

One-Electron Theory of Metals. Cohesive and Structural Properties

DEFF Research Database (Denmark)

Skriver, Hans Lomholt

The work described in the report r.nd the 16 accompanying publications is based upon a one-electron theory obtained within the local approximation to density-functional theory, and deals with the ground state of metals as obtained from selfconsistent electronic-structure calculations performed...... by means of the Linear Muffin-Tin Orbital (LMTO) method. It has been the goal of the work to establish how well this one-electron approach describes physical properties such as the crystal structures of the transition metals, the structural phase transitions in the alkali, alkaline earth, and rare earth...

Formation, Energetics, and Electronic Properties of Graphene Monolayer and Bilayer Doped with Heteroatoms

Directory of Open Access Journals (Sweden)

Yoshitaka Fujimoto

2015-01-01

Full Text Available Doping with heteroatoms is one of the most effective methods to tailor the electronic properties of carbon nanomaterials such as graphene and carbon nanotubes, and such nanomaterials doped with heteroatom dopants might therefore provide not only new physical and chemical properties but also novel nanoelectronics/optoelectronics device applications. The boron and nitrogen are neighboring elements to carbon in the periodic table, and they are considered to be good dopants for carbon nanomaterials. We here review the recent work of boron and nitrogen doping effects into graphene monolayer as well as bilayer on the basis of the first-principles electronic structure calculations in the framework of the density-functional theory. We show the energetics and the electronic properties of boron and nitrogen defects in graphene monolayer and bilayer. As for the nitrogen doping, we further discuss the stabilities, the growth processes, and the electronic properties associated with the plausible nitrogen defect formation in graphene which is suggested by experimental observations.

Electronic properties of lithium titanate ceramic

International Nuclear Information System (INIS)

Padilla-Campos, Luis; Buljan, Antonio

2001-01-01

Research on tritium breeder material is fundamental to the development of deuterium-tritium type fusion reactors for producing clean, non contaminating, electrical energy, since only energy and helium, a harmless gas, are produced from the fusion reaction. Lithium titanate ceramic is one of the possible candidates for the tritium breeder material. This last material is thought to form part of the first wall of the nucleus of the reactor which will provide the necessary tritium for the fusion and will also serve as a shield. Lithium titanate has advantageous characteristics compared to other materials. Some of these are low activation under the irradiation of neutrons, good thermal stability, high density of lithium atoms and relatively fast tritium release at low temperatures. However, there are still several physical and chemical properties with respect to the tritium release mechanism and mechanical properties that have not been studied at all. This work presents a theoretical study of the electronic properties of lithium titanate ceramic and the corresponding tritiated material. Band calculations using the Extended H kel Tight-Binding approach were carried out. Results show that after substituting lithium for tritium atoms, the electronic states for the latter appear in the middle of prohibited band gap which it is an indication that the tritiated material should behave as a semiconductor, contrary to Li 2 TiO 3 which is a dielectric isolator. A study was also carried out to determine the energetically most favorable sites for the substitution of lithium for tritium atoms. Additionally, we analyzed possible pathways for the diffusion of a tritium atom within the crystalline structure of the Li 2 TiO 3

Electronic properties of rippled graphene

International Nuclear Information System (INIS)

Gui Gui; Ma Zhenqiang; Zhong Jianxin

2012-01-01

Short range periodic ripples in graphene have been modeled. The electronic properties of the rippled graphene have been investigated using first-principles calculations. Compared with flat graphene, there is a band gap opening in rippled graphene. Generally, the value of energy gaps increases as the height of ripples increase, but it decreases as the range of ripples enlarges. The maximum value of energy gaps in rippled graphene can reach several hundred meV, which turns rippled graphene into a good semiconductor. As a result, the magnitude of energy gaps can be tuned effectively by controlling the range and height of ripples in graphene.

Acoustic and electronic properties of one-dimensional quasicrystals

International Nuclear Information System (INIS)

Nori, F.; Rodriguez, J.P.

1986-01-01

We study the acoustic and electronic properties of one-dimensional quasicrystals. Both numerical (nonperturbative) and analytical (perturbative) results are shown. The phonon and electronic spectra exhibit a self-similar hierarchy of gaps and many localized states in the gaps. We study quasiperiodic structures with any number of layers and several types of boundary conditions. We discuss the connection between our phonon model and recent experiments on quasiperiodic GaAs-AlAs superlattices. We predict the existence of many gap states localized at the surfaces

Electronic and optical properties of 2D graphene-like ZnS: DFT calculations

International Nuclear Information System (INIS)

Lashgari, Hamed; Boochani, Arash; Shekaari, Ashkan; Solaymani, Shahram; Sartipi, Elmira; Mendi, Rohollah Taghavi

2016-01-01

Graphical abstract: - Highlights: • DFT has been applied to investigate the optical properties of 2D-ZnS and 3D-ZnS. • The electronic and the optical properties of 3D-ZnS and 2D-ZnS are compared. • At visible range of energies the transparency of 2D-ZnS is more than the 3D. - Abstract: Density-functional theory has been applied to investigate the electronic and optical properties of graphene-like two-dimensional ZnS in the (0001) direction of its Wurtzite phase. A comparison with 3D-ZnS has been carried out within the PBE- and EV-GGA. The electronic properties of 2D- and 3D-ZnS have been derived by the examination of the electronic band structures and density of states. The optical properties have been determined through the study of the dielectric function, reflectivity, electron loss function, refractive and extinction indices, the absorption index and optical conductivity. It is found that the transparency of 2D-ZnS is greater than the 3D over the visible range. A thorough study of the dielectric function has been performed so that the peaks and the transition bands have been specified. The electron loss function demonstrates that the plasmonic frequency for 2D- and 3D-ZnS is accrued at 11.22 and 19.93 eV within the PBE-GGA, respectively.

Investigation of the electronic, magnetic and optical properties of newest carbon allotrope

Science.gov (United States)

Kazemi, Samira; Moradian, Rostam

2018-05-01

We investigate triple properties of monolayer pentagon graphene that include electronic, magnetic and optical properties based on density functional theory (DFT). Our results show that in the electronic and magnetic properties this structure with a direct energy gap of about 2.2 eV along Γ - Γ direction and total magnetic moment of 0.0013 μB per unit cell is almost a non-magnetic semiconductor. Also, its optical properties show that if this allotrope used in solar cell technology, its efficiency in the low energy will be better, because, in the range of energy, its loss energy function and reflectivity will be minimum.

Correlation properties of surface and percolation transfer of electrons

International Nuclear Information System (INIS)

Bakunin, O.G.

2002-01-01

In this work was received equation, connecting correlatively properties of surface with electrons distribution function. Usually for equilibrium is necessary a large number of collisions. Collisions are 'destroying' correlations. In case rare collisions large importance have correlations and 'memory' effects. Non-Markov's character of emitting particles by surface lead to strongly nonequilibrium condition of 'gas'. Here kinetic equation of diffusive form does not apply. Classical kinetic equation are described only conditions near to equilibrium. This work offers to use ideas anomal diffusion in phase-space. The correlation properties of surface describe by correlations of velocities of emitting electrons: B(t). We offer to use functional equation for probability collision instead of kinetic equation: ∫ 0 ν 0 W noncoll F(ν) dv = 1 - B(t). This functional allow to consider 'memory' effects. It is important for consideration of electrons and clusters near surfaces. Distribution function become direct connected with correlations. In classical Kubo-Mory theory of transfer is necessary to get nondivergences integral: D ∝ ∫ 0 ∞ B(t). In considering case we can use even 'power function'. It was used 'slow' correlation function as Kohlraush in calculations. The information about kinetics and correlations properties are containing in one functional equation. It was received solution of this equation in form Levy function: F(ν) ∝ 1/ν α exp(-1/ν). The solution of this form can not be get with help asymptotic methods of kinetic theory. Asymptotics of solution have scale-invariant character F(V) ∝ 1/V α . This indicate on fractal properties phase-space. (author)

Properties of Trapped Electron Bunches in a Plasma Wakefield Accelerator

Energy Technology Data Exchange (ETDEWEB)

Kirby, Neil; /SLAC

2009-10-30

Plasma-based accelerators use the propagation of a drive bunch through plasma to create large electric fields. Recent plasma wakefield accelerator (PWFA) experiments, carried out at the Stanford Linear Accelerator Center (SLAC), successfully doubled the energy for some of the 42 GeV drive bunch electrons in less than a meter; this feat would have required 3 km in the SLAC linac. This dissertation covers one phenomenon associated with the PWFA, electron trapping. Recently it was shown that PWFAs, operated in the nonlinear bubble regime, can trap electrons that are released by ionization inside the plasma wake and accelerate them to high energies. These trapped electrons occupy and can degrade the accelerating portion of the plasma wake, so it is important to understand their origins and how to remove them. Here, the onset of electron trapping is connected to the drive bunch properties. Additionally, the trapped electron bunches are observed with normalized transverse emittance divided by peak current, {epsilon}{sub N,x}/I{sub t}, below the level of 0.2 {micro}m/kA. A theoretical model of the trapped electron emittance, developed here, indicates that the emittance scales inversely with the square root of the plasma density in the non-linear 'bubble' regime of the PWFA. This model and simulations indicate that the observed values of {epsilon}{sub N,x}/I{sub t} result from multi-GeV trapped electron bunches with emittances of a few {micro}m and multi-kA peak currents. These properties make the trapped electrons a possible particle source for next generation light sources. This dissertation is organized as follows. The first chapter is an overview of the PWFA, which includes a review of the accelerating and focusing fields and a survey of the remaining issues for a plasma-based particle collider. Then, the second chapter examines the physics of electron trapping in the PWFA. The third chapter uses theory and simulations to analyze the properties of the trapped

Mechanical and electronic properties of Janus monolayer transition metal dichalcogenides

Science.gov (United States)

Shi, Wenwu; Wang, Zhiguo

2018-05-01

The mechanical and electronic properties of Janus monolayer transition metal dichalcogenides MXY (M  =  Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, W; X/Y  =  S, Se, Te) were investigated using density functional theory. Results show that breaking the out-of-plane structural symmetry can be used to tune the electronic and mechanical behavior of monolayer transition metal dichalcogenides. The band gaps of monolayer WXY and MoXY are in the ranges of 0.16–1.91 and 0.94–1.69 eV, respectively. A semiconductor to metallic phase transition occurred in Janus monolayer MXY (M  =  Ti, Zr and Hf). The monolayers MXY (M  =  V, Nb, Ta and Cr) show metallic characteristics, which show no dependence on the structural symmetry breaking. The mechanical properties of MXY depended on the composition. Monolayer MXY (M  =  Mo, Ti, Zr, Hf and W) showed brittle characteristic, whereas monolayer CrXY and VXY are with ductile characteristic. The in-plane stiffness of pristine and Janus monolayer MXY are in the range between 22 and 158 N m‑1. The tunable electronic and mechanical properties of these 2D materials would advance the development of ultra-sensitive detectors, nanogenerators, low-power electronics, and energy harvesting and electromechanical systems.

influence of the substitution on the electronic properties of perylene ...

African Journals Online (AJOL)

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The higher performance found in single crystal OFETs compared to thin-film. OFETs is related to the high ... Influence of substitution on electronic properties of perylene-3,4:9,10-bis(dicarboximides). Bull. Chem. Soc. .... be good n-type materials for OFETs due to the efficient electron injection from common gold electrode, ca.

Electronic properties and Compton profiles of silver iodide

Indian Academy of Sciences (India)

We have carried out an extensive study of electronic properties of silver iodide in - and -phases. The theoretical Compton profiles, energy bands, density of states and anisotropies in momentum densities are computed using density functional theories. We have also employed full-potential linearized augmented ...

Electronic structure and magnetic properties of Pd sub(3)Fe

International Nuclear Information System (INIS)

Kuhnen, C.A.

1988-01-01

In this work we study the electronic and magnetic properties of the Pd sub(3)Fe alloy. For the ordered phase of Pd sub(3)Fe we employed the Linear Muffin-Tin Orbitals Method, with the atomic sphere approximation, which is a first principles method and includes spin polarization. The theoretical results for the thermal and magnetic properties show good agreement with experience. Here we explain the formation of the localized magnetic moments from completely itinerant electrons. We investigate the influence of the hydrogen in the physical properties of the compound Pd sub(3)Fe, where we obtain a drastic reduction in the magnetic moments at the Pd and Fe sites. This reduction is confirmed by experience. The self consistent potentials of the Pd sub(3)Fe compound were used for an analysis of the influence of the disorder in the electronic structure of Pd sub(3)Fe alloy. To this end, we employ a spin polarized version of the Green's Function Method with the Coherent Potential Approximation (or KKR-CPA). The results obtained show that in random ferromagnetic alloys different degrees of disorder occurs for the different spin directions. The formation of the magnetic moments in these alloys were explained from the existence of 'virtual crystal' states for spin up electrons and 'split band' states for spin down electrons. Finally we employ the muffin-tin orbitals to calculate the X-ray photoemission spectra of the Pd sub(3)Fe and Pd sub(3)FeH compounds, which allows us a direct comparison between theory and experiment. (author)

Modulating the electronic and magnetic properties of bilayer borophene via transition metal atoms intercalation: from metal to half metal and semiconductor.

Science.gov (United States)

Zhang, Xiuyun; Sun, Yi; Ma, Liang; Zhao, Xinli; Yao, Xiaojing

2018-07-27

Borophene, a two-dimensional monolayer made of boron atoms, has attracted wide attention due to its appealing properties. Great efforts have been devoted to fine tuning its electronic and magnetic properties for desired applications. Herein, we theoretically investigate the versatile electronic and magnetic properties of bilayer borophene (BLB) intercalated by 3d transition metal (TM) atoms, TM@BLBs (TM = Ti-Fe), using ab initio calculations. Four allotropes of AA-stacking (α 1 -, β-, β 12 - and χ 3 -) BLBs with different intercalation concentrations of TM atoms are considered. Our results show that the TM atoms are strongly bonded to the borophene layers with fairly large binding energies, around 6.31 ∼ 15.44 eV per TM atom. The BLBs with Cr and Mn intercalation have robust ferromagnetism, while for the systems decorated with Fe atoms, fruitful magnetic properties, such as nonmagnetic, ferromagnetic or antiferromagnetic, are identified. In particular, the α 1 - and β-BLBs intercalated by Mn or Fe atom can be transformed into a semiconductor, half metal or graphene-like semimetal. Moreover, some heavily doped TM@BLBs expose high Curie temperatures above room temperature. The attractive properties of TM@BLBs entail an efficient way to modulate the electronic and magnetic properties of borophene sheets for advanced applications.

Effects of deformation on the electronic properties of B-C-N nanotubes

Energy Technology Data Exchange (ETDEWEB)

Azevedo, S., E-mail: sazevedo@fisica.ufpb.br [Departamento de Fisica, Universidade Federal da Paraiba, Caixa Postal 5008, 58059-900 Joao Pessoa-PB (Brazil); Rosas, A. [Departamento de Fisica, Universidade Federal da Paraiba, Caixa Postal 5008, 58059-900 Joao Pessoa-PB (Brazil); Machado, M. [Departamento de Fisica, Universidade Federal de Pelotas, Caixa Postal 354, 96010-900 Pelotas-RS (Brazil); Kaschny, J.R. [Instituto Federal da Bahia-Campus Vitoria da Conquista, Av. Amazonas 3150, 45030-220 Vitoria da Conquista-BA (Brazil); Chacham, H. [Departamento de Fisica, ICEX, Universidade Federal de Minas Gerais, Caixa Postal 702, 30123-970 Belo Horizonte-MG (Brazil)

2013-01-15

We apply first-principles methods, using density functional theory, to investigate the effects of flattening deformation on the electronic properties of BC{sub 2}N and C-doped BNNTs. Four different types of BC{sub 2}N structures are considered. Two of them are semiconductors, and the radial compression produces a significant reduction of the energy band gap. The other two types of structures are metallic, and the effect of radial compression is quite distinct. For one of them it is found the opening of a small band gap, and for the other one no changes are observed. For C-doped tubes, it is also found that the electronic properties undergo significant modifications when subjected to radial compression. - Graphical Abstract: We apply first-principles methods, using density functional theory, to investigate the effects of flattening deformation on the electronic properties of BC{sub 2}N and C-doped BNNTs. Four different types of BC{sub 2}N structures are considered. Two of them are semiconductors, and the radial compression produces a significant reduction of the energy band gap. The other two types of structures are metallic, and the effect of radial compression is quite distinct. For one of them it is found the opening of a small band gap, and for the other one no changes are observed. For C-doped tubes, it is also found that the electronic properties undergo significant modifications when subjected to radial compression. Highlights: Black-Right-Pointing-Pointer We investigated electronic properties of flattened BC{sub 2}N nanotubes. Black-Right-Pointing-Pointer The electronic states depend strongly on compression. Black-Right-Pointing-Pointer It is studied flattened BN nanotubes doped with a carbon atom. Black-Right-Pointing-Pointer The flattened C-doped structures, presents a significant reduction of the gap.

Theoretical investigation of structural and electronic properties of ultrathin nickle nanowire

Energy Technology Data Exchange (ETDEWEB)

Sing, Deobrat; Sonvane, Y. A. [Department of Applied Physics, S. V. National Institute of Technology, Surat, 395007 (India)

2016-04-13

We have performed first principles calculations for structural and electronic properties of ultrathin Nickle nanowire. We have systematically investigated the equilibrium structure and electronic properties of 4-Ni square, 5-Ni pentagonal, 5- Ni Pyramidal, 6- Ni pentagonal, 6-Ni Hexagonal and 7-Ni Hexagonal structure nanowires having different cross-sections with 4-7 Ni atoms per unit cell. The structural properties of the studied Ni nanowires were greatly different from those of face centered cubic bulk Ni. For each wire the equilibrium lattice constant was obtained. In the present result all the nanowires are found to be metallic. The density of charge revealed delocalized metallic bonding for all studied Ni nanowires.

Electronic structure and optical properties of thorium monopnictides

Indian Academy of Sciences (India)

Unknown

Indian Academy of Sciences. 165. Electronic structure and optical properties of thorium monopnictides. S KUMAR* and S AULUCK†. Physics Department, Institute of Engineering and Technology, M.J.P. Rohilkhand University, Bareilly 243 006,. India. †Department of Physics, Indian Institute of Technology, Roorkee 247 667, ...

Measurements of Lunar Dust Charging Properties by Electron Impact

Science.gov (United States)

Abbas, Mian M.; Tankosic, Dragana; Craven, Paul D.; Schneider, Todd A.; Vaughn, Jason A.; LeClair, Andre; Spann, James F.; Norwood, Joseph K.

2009-01-01

Dust grains in the lunar environment are believed to be electrostatically charged predominantly by photoelectric emissions resulting from solar UV radiation on the dayside, and on the nightside by interaction with electrons in the solar wind plasma. In the high vacuum environment on the lunar surface with virtually no atmosphere, the positive and negative charge states of micron/submicron dust grains lead to some unusual physical and dynamical dust phenomena. Knowledge of the electrostatic charging properties of dust grains in the lunar environment is required for addressing their hazardous effect on the humans and mechanical systems. It is well recognized that the charging properties of individual small micron size dust grains are substantially different from the measurements on bulk materials. In this paper we present the results of measurements on charging of individual Apollo 11 and Apollo 17 dust grains by exposing them to mono-energetic electron beams in the 10-100 eV energy range. The charging/discharging rates of positively and negatively charged particles of approx. 0.1 to 5 micron radii are discussed in terms of the sticking efficiencies and secondary electron yields. The secondary electron emission process is found to be a complex and effective charging/discharging mechanism for incident electron energies as low as 10-25 eV, with a strong dependence on particle size. Implications of the laboratory measurements on the nature of dust grain charging in the lunar environment are discussed.

Electron-irradiation induced changes in structural and magnetic properties of Fe and Co based metallic glasses

Energy Technology Data Exchange (ETDEWEB)

Kane, S.N., E-mail: kane_sn@yahoo.com [School of Physics, D.A. University, Khandwa Road Campus, Indore 452001 (India); Satalkar, M., E-mail: satalkar.manvi@gmail.com [School of Physics, D.A. University, Khandwa Road Campus, Indore 452001 (India); Ghosh, A.; Shah, M. [School of Physics, D.A. University, Khandwa Road Campus, Indore 452001 (India); Ghodke, N. [UGC-DAE CSR, University Campus, Khandwa Road, Indore 452001 (India); Pramod, R.; Sinha, A.K.; Singh, M.N.; Dwivedi, J. [Raja Ramanna Centre for Advanced Technology, P.O. CAT, Indore 452013 (India); Coisson, M.; Celegato, F.; Vinai, F.; Tiberto, P. [INRIM, Electromagnetism Division, Strada Delle Cacce 91, I-10135 TO (Italy); Varga, L.K. [RISSPO, Hungarian Academy of Sciences, P.O. Box 49, 1525 Budapest (Hungary)

2014-12-05

Highlights: • Enhancement of Ms by low electron irradiation dose in Fe-based alloy. • Variation of magnetic properties by electron irradiation induced ordered phase. • Electron irradiation alters TM-TM distance and, magnetic properties. - Abstract: Electron-irradiation induced changes in structural and, magnetic properties of Co{sub 57.6}Fe{sub 14.4}Si{sub 4.8}B{sub 19.2}Nb{sub 4}, Fe{sub 72}Si{sub 4.8}B{sub 19.2}Nb{sub 4} and, Co{sub 72}Si{sub 4.8}B{sub 19.2}Nb{sub 4} metallic glasses were studied using magnetic hysteresis and, synchrotron X-ray diffraction measurements. Results reveal composition dependent changes of magnetic properties in electron irradiated metallic glasses. A low electron irradiation dose (15 kGy) enhances saturation magnetization (up to 62%) in Fe-based alloy (Fe{sub 72}Si{sub 4.8}B{sub 19.2}Nb{sub 4}). Synchrotron XRD measurements reveal that electron irradiation transforms the amorphous matrix to a more ordered phase, accountable for changes in magnetic properties.

γ-irradiation effect on electronic properties in hydrogenated amorphous silicon

International Nuclear Information System (INIS)

Shirafuji, J.; Nagata, S.; Shirakawa, K.

1986-01-01

γ-irradiation effect on electron transport and photoelectric properties in glow-discharge hydrogenated amorphous silicon is investigated mainly by means of time-of-flight measurement. Although the electron transport changes from non-dispersive to dispersive when the total dose on γ-rays is increased, the electron mobility at room temperature is affected only slightly by γ-irradiation. The γ-irradiation introduces dominantly Si dangling bonds, allowing to study the recombination characteristic as a function of dangling bond density under controllable conditions. It is found that the electron recombination lifetime is inversely proportional to the dangling bond density. (author)

Electronic properties of diphenyl-s-tetrazine and some related oligomers. An spectroscopic and theoretical study

Science.gov (United States)

Moral, Mónica; García, Gregorio; Peñas, Antonio; Garzón, Andrés; Granadino-Roldán, José M.; Melguizo, Manuel; Fernández-Gómez, Manuel

2012-10-01

This work presents a theoretical and spectroscopic study on the electronic and structural properties of the diphenyl-s-tetrazine molecule (Ph2Tz) and some oligomeric derivatives. Ph2Tz was synthesized through a variation of Pinner-type reaction which uses N-acetylcysteine as catalyst. Insight into the structure and electronic properties of the title compound was obtained through IR, Raman, UV-Vis spectra in different solvents, and theoretical calculations. Theoretical studies have been extended to different n-mers derivatives up to an ideal molecular wire through the oligomeric approximation, predicting this way electronic properties such as LUMO energy levels, electron affinity and reorganization energy in order to assess their possible applications in molecular electronics.

Polyimide-Epoxy Composites with Superior Bendable Properties for Application in Flexible Electronics

Science.gov (United States)

Lee, Sangyoup; Yoo, Taewon; Han, Youngyu; Kim, Hanglim; Han, Haksoo

2017-08-01

The need for flexible electronics with outstanding bending properties is increasing due to the demand for wearable devices and next-generation flexible or rollable smartphones. In addition, the requirements for flexible or rigid-flexible electronics are sharply increasing to achieve the design of space-saving electronic devices. In this regard, coverlay (CL) film is a key material used in the bending area of flexible electronics, albeit infrequently. Because flexible electronics undergo folding and unfolding numerous times, CL films with superior mechanical and bending properties are required so that the bending area can endure such severe stress. However, because current CL films are only used for a designated bending area in the flexible electronics panel, their highly complicated and expensive manufacturing procedure is a disadvantage. In addition, the thickness of CL films must be decreased to satisfy the ongoing requirement for increasingly thin products. However, due to the limitations of the two-layer structure of existing CL films, the manufacturing process cannot be made more cost effective by simply applying more thin film onto the board. To address this problem, we have developed liquid coverlay inks (LCIs) with superior bendable properties, in comparison with CL films, when applied onto flexible electronics using a screen-printing method. The results show that LCIs have the potential to become one of the leading candidates to replace existing CL films because of their lower cost and faster manufacturing process.

Elasticity, electronic properties and hardness of MoC investigated by first principles calculations

International Nuclear Information System (INIS)

Liu, YangZhen; Jiang, YeHua; Feng, Jing; Zhou, Rong

2013-01-01

The crystal structure, cohesive energy, formation enthalpy, mechanical anisotropy, electronic properties and hardness of α−MoC, β−MoC and γ−MoC are investigated by the first-principles calculations. The elastic constants and the bulk moduli, shear moduli, Young's moduli are calculated. The Young's modulus values of α−MoC, β−MoC and γ−MoC are 395.6 GPa, 551.2 GPa and 399.5 GPa, respectively. The surface constructions of Young's moduli identify the mechanical anisotropy of molybdenum carbide, and the results show that anisotropy of α−MoC is stronger than others. The electronic structure indicates that the bonding behaviors of MoC are the combinations of covalent and metallic bonds. The hardness of β−MoC is obviously higher than those of α−MoC and γ−MoC

Five- and six-electron harmonium atoms: Highly accurate electronic properties and their application to benchmarking of approximate 1-matrix functionals

Science.gov (United States)

Cioslowski, Jerzy; Strasburger, Krzysztof

2018-04-01

Electronic properties of several states of the five- and six-electron harmonium atoms are obtained from large-scale calculations employing explicitly correlated basis functions. The high accuracy of the computed energies (including their components), natural spinorbitals, and their occupation numbers makes them suitable for testing, calibration, and benchmarking of approximate formalisms of quantum chemistry and solid state physics. In the case of the five-electron species, the availability of the new data for a wide range of the confinement strengths ω allows for confirmation and generalization of the previously reached conclusions concerning the performance of the presently known approximations for the electron-electron repulsion energy in terms of the 1-matrix that are at heart of the density matrix functional theory (DMFT). On the other hand, the properties of the three low-lying states of the six-electron harmonium atom, computed at ω = 500 and ω = 1000, uncover deficiencies of the 1-matrix functionals not revealed by previous studies. In general, the previously published assessment of the present implementations of DMFT being of poor accuracy is found to hold. Extending the present work to harmonically confined systems with even more electrons is most likely counterproductive as the steep increase in computational cost required to maintain sufficient accuracy of the calculated properties is not expected to be matched by the benefits of additional information gathered from the resulting benchmarks.

Noncovalent Intermolecular Interactions in Organic Electronic Materials: Implications for the Molecular Packing vs Electronic Properties of Acenes

KAUST Repository

Sutton, Christopher

2015-10-30

Noncovalent intermolecular interactions, which can be tuned through the toolbox of synthetic chemistry, determine not only the molecular packing but also the resulting electronic, optical, and mechanical properties of materials derived from π-conjugated molecules, oligomers, and polymers. Here, we provide an overview of the theoretical underpinnings of noncovalent intermolecular interactions and briefly discuss the computational chemistry approaches used to understand the magnitude of these interactions. These methodologies are then exploited to illustrate how noncovalent intermolecular interactions impact important electronic properties-such as the electronic coupling between adjacent molecules, a key parameter for charge-carrier transport-through a comparison between the prototype organic semiconductor pentacene with a series of N-substituted heteropentacenes. Incorporating an understanding of these interactions into the design of organic semiconductors can assist in developing novel materials systems from this fascinating molecular class. © 2015 American Chemical Society.

Structural, energetic and electronic properties of intercalated boron ...

Indian Academy of Sciences (India)

2National Institute for R&D of Isotopic and Molecular Technologies, Cluj-Napoca 400 293, Romania. MS received 8 November 2010; revised 28 March 2012. Abstract. The effects of chirality and the intercalation of transitional metal atoms inside single walled BN nano- tubes on structural, energetic and electronic properties ...

First principles and Debye model study of the thermodynamic, electronic and optical properties of MgO under high-temperature and pressure

Science.gov (United States)

Miao, Yurun; Li, Huayang; Wang, Hongjuan; He, Kaihua; Wang, Qingbo

2018-02-01

First principles and quasi-harmonic Debye model have been used to study the thermodynamic properties, enthalpies, electronic and optical properties of MgO up to the core-mantle boundary (CMB) condition (137 GPa and 3700 K). Thermodynamic properties calculation includes thermal expansion coefficient and capacity, which have been studied up to the CMB pressure (137 GPa) and temperature (3700 K) by the Debye model with generalized gradient approximation (GGA) and local-density approximation (LDA). First principles with hybrid functional method (PBE0) has been used to calculate the electronic and optical properties under pressure up to 137 GPa and 0 K. Our results show the Debye model with LDA and first principles with PBE0 can provide accurate thermodynamic properties, enthalpies, electronic and optical properties. Calculated enthalpies show that MgO keep NaCl (B1) structure up to 137 GPa. And MgO is a direct bandgap insulator with a 7.23 eV calculated bandgap. The bandgap increased with increasing pressure, which will induce a blue shift of optical properties. We also calculated the density of states (DOS) and discussed the relation between DOS and band, optical properties. Equations were used to fit the relations between pressure and bandgaps, absorption coefficient (α(ω)) of MgO. The equations can be used to evaluate pressure after careful calibration. Our calculations can not only be used to identify some geological processes, but also offer a reference to the applications of MgO in the future.

Research of the Electron Cyclotron Emission with Vortex Property excited by high power high frequency Gyrotron

Science.gov (United States)

Goto, Yuki; Kubo, Shin; Tsujimura, Tohru; Takubo, Hidenori

2017-10-01

Recently, it has been shown that the radiation from a single electron in cyclotron motion has vortex property. Although the cyclotron emission exists universally in nature, the vortex property has not been featured because this property is normally cancelled out due to the randomness in gyro-phase of electrons and the development of detection of the vortex property has not been well motivated. In this research, we are developing a method to generate the vortex radiation from electrons in cyclotron motion with controlled gyro-phase. Electron that rotates around the uniform static magnetic field is accelerated by right-hand circular polarized (RHCP) radiation resonantly when the cyclotron frequency coincides with the applied RHCP radiation frequency. A large number of electrons can be coherently accelerated in gyro-phase by a RHCP high power radiation so that these electrons can radiate coherent emission with vortex feature. We will show that vortex radiation created by purely rotating electrons for the first time.

Electronic, structural, and optical properties of host materials for inorganic phosphors

International Nuclear Information System (INIS)

Alemany, Pere; Moreira, Ibério de P.R.; Castillo, Rodrigo; Llanos, Jaime

2012-01-01

Highlights: ► We performed a first-principles DFT study of the electronic structures of several wide band gap insulators (La 2 O 3 , La 2 O 2 S, Y 2 O 3 Y 2 O 2 S, La 2 TeO 6 , and Y 2 TeO 6 ) used as host materials for inorganic phosphors. ► The electronic, structural, and optical properties calculated for these compounds are in good agreement with the available experimental data. ► The electronic structure of the M 2 TeO 6 phases exhibits distinct features that could allow a fine tuning of the optical properties of luminescent materials obtained by doping with rare earth metals. - Abstract: A family of large gap insulators used as host materials for inorganic phosphors (La 2 O 3 , La 2 O 2 S, Y 2 O 3 , Y 2 O 2 S, La 2 TeO 6 , and Y 2 TeO 6 ) have been studied by first-principles DFT based calculations. We have determined electronic, structural, and optical properties for all these compounds both at the LDA and GGA levels obtaining, in general, a good agreement with available experimental data and previous theoretical studies. The electronic structure for the M 2 TeO 6 phases, addressed in this work for the first time, reveals some significant differences with respect to the other compounds, especially in the region of the lower conduction band, where the appearance of a group of four isolated oxygen/tellurium based bands below the main part of the La (Y) centered conduction band is predicted to lead to significant changes in the optical properties of the two tellurium containing compounds with respect to the rest of compounds in the series.

Interpolation of property-values between electron numbers is inconsistent with ensemble averaging

Energy Technology Data Exchange (ETDEWEB)

Miranda-Quintana, Ramón Alain [Laboratory of Computational and Theoretical Chemistry, Faculty of Chemistry, University of Havana, Havana (Cuba); Department of Chemistry and Chemical Biology, McMaster University, Hamilton, Ontario L8S 4M1 (Canada); Ayers, Paul W. [Department of Chemistry and Chemical Biology, McMaster University, Hamilton, Ontario L8S 4M1 (Canada)

2016-06-28

In this work we explore the physical foundations of models that study the variation of the ground state energy with respect to the number of electrons (E vs. N models), in terms of general grand-canonical (GC) ensemble formulations. In particular, we focus on E vs. N models that interpolate the energy between states with integer number of electrons. We show that if the interpolation of the energy corresponds to a GC ensemble, it is not differentiable. Conversely, if the interpolation is smooth, then it cannot be formulated as any GC ensemble. This proves that interpolation of electronic properties between integer electron numbers is inconsistent with any form of ensemble averaging. This emphasizes the role of derivative discontinuities and the critical role of a subsystem’s surroundings in determining its properties.

Microscopical Studies of Structural and Electronic Properties of Semiconductors

CERN Multimedia

2002-01-01

The electronic and structural properties of point defects in semiconductors, e.g. radiation defects, impurities or passivating defects can excellently be studied by the hyperfine technique of Perturbed Angular Correlation (PAC). The serious limitation of this method, the small number of chemically different radioactive PAC probe atoms can be widely overcome by means of ISOLDE. Providing shortliving isotopes, which represent common dopants as well as suitable PAC probe atoms, the ISOLDE facility enables a much broader application of PAC to problems in semiconductor physics.\\\\ Using the probe atom $^{111m}$ Cd , the whole class of III-V compounds becomes accessible for PAC investigations. First successful experiments in GaAs, InP and GaP have been performed, concerning impurity complex formation and plasma induced defects. In Si and Ge, the electronic properties~-~especially their influence on acceptor-donor interaction~-~could be exemplarily st...

Anomalous optical and electronic properties of dense sodium

International Nuclear Information System (INIS)

Li Dafang; Liu Hanyu; Wang Baotian; Shi Hongliang; Zhu Shaoping; Yan Jun; Zhang Ping

2010-01-01

Based on the density functional theory, we systematically study the optical and electronic properties of the insulating dense sodium phase (Na-hp4) reported recently (Ma et al., 2009). The structure is found optically anisotropic. Through Bader analysis, we conclude that ionicity exists in the structure and becomes stronger with increasing pressure.

Electron transport properties in InAs four-terminal ballistic junctions under weak magnetic fields

International Nuclear Information System (INIS)

Koyama, M.; Fujiwara, K.; Amano, N.; Maemoto, T.; Sasa, S.; Inoue, M.

2009-01-01

We report on the electron transport properties based on ballistic electrons under magnetic fields in four-terminal ballistic junctions fabricated on an InAs/AlGaSb heterostructure. The four-terminal junction structure is composed of two longitudinal stems with two narrow wires slanted with 30 degree from the perpendicular axis. The electron focusing peak was obtained with the bend resistance measurement. Then it was investigated the nonlinear electron transport property of potential difference between longitudinal stems due to ballistic electrons with applying direct current from narrow wires. Observed nonlinearity showed clear rectification effects which have negative polarity regardless of input voltage polarity. Although this nonlinearity was qualitatively changed due to the Lorentz force under magnetic fields, the degradation of ballistic effects on nonlinear properties were observed when the current increased to higher strength. (copyright 2009 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

Enhanced Electronic Properties of SnO2 via Electron Transfer from Graphene Quantum Dots for Efficient Perovskite Solar Cells.

Science.gov (United States)

Xie, Jiangsheng; Huang, Kun; Yu, Xuegong; Yang, Zhengrui; Xiao, Ke; Qiang, Yaping; Zhu, Xiaodong; Xu, Lingbo; Wang, Peng; Cui, Can; Yang, Deren

2017-09-26

Tin dioxide (SnO 2 ) has been demonstrated as an effective electron-transporting layer (ETL) for attaining high-performance perovskite solar cells (PSCs). However, the numerous trap states in low-temperature solution processed SnO 2 will reduce the PSCs performance and result in serious hysteresis. Here, we report a strategy to improve the electronic properties in SnO 2 through a facile treatment of the films with adding a small amount of graphene quantum dots (GQDs). We demonstrate that the photogenerated electrons in GQDs can transfer to the conduction band of SnO 2 . The transferred electrons from the GQDs will effectively fill the electron traps as well as improve the conductivity of SnO 2 , which is beneficial for improving the electron extraction efficiency and reducing the recombination at the ETLs/perovskite interface. The device fabricated with SnO 2 :GQDs could reach an average power conversion efficiency (PCE) of 19.2 ± 1.0% and a highest steady-state PCE of 20.23% with very little hysteresis. Our study provides an effective way to enhance the performance of perovskite solar cells through improving the electronic properties of SnO 2 .

Electronic properties of diphenyl-s-tetrazine and some related oligomers. An spectroscopic and theoretical study

International Nuclear Information System (INIS)

Moral, Mónica; García, Gregorio; Peñas, Antonio; Garzón, Andrés; Granadino-Roldán, José M.; Melguizo, Manuel; Fernández-Gómez, Manuel

2012-01-01

Highlights: ► We study properties of Ph 2 Tz and (PhTz) n Ph as candidates for organic electronics. ► The synthesis of Ph 2 Tz was performed through a modified Pinner-type reaction. ► IR/Raman spectra allowed to conclude that Ph 2 Tz is nearly planar in liquid phase. ► Electronic structure was studied by UV–Vis/TD-DFT methods in different solvents. ► Bandgap, E LUMO , electron mobility predict some n-type character for limit polymer. -- Abstract: This work presents a theoretical and spectroscopic study on the electronic and structural properties of the diphenyl-s-tetrazine molecule (Ph 2 Tz) and some oligomeric derivatives. Ph 2 Tz was synthesized through a variation of Pinner-type reaction which uses N-acetylcysteine as catalyst. Insight into the structure and electronic properties of the title compound was obtained through IR, Raman, UV–Vis spectra in different solvents, and theoretical calculations. Theoretical studies have been extended to different n-mers derivatives up to an ideal molecular wire through the oligomeric approximation, predicting this way electronic properties such as LUMO energy levels, electron affinity and reorganization energy in order to assess their possible applications in molecular electronics.

Effects of interfacial Fe electronic structures on magnetic and electronic transport properties in oxide/NiFe/oxide heterostructures

International Nuclear Information System (INIS)

Liu, Qianqian; Chen, Xi; Zhang, Jing-Yan; Yang, Meiyin; Li, Xu-Jing; Jiang, Shao-Long; Liu, Yi-Wei; Cao, Yi; Wu, Zheng-Long; Feng, Chun; Ding, Lei; Yu, Guang-Hua

2015-01-01

Highlights: • The magnetic and transport properties of oxide/NiFe/oxide films were studied. • The oxide (SiO 2 , MgO and HfO 2 ) has different elemental electronegativity. • Redox reaction at different NiFe/oxide interface is dependent on the oxide layer. • Different interfacial electronic structures shown by XPS influence the properties. - Abstract: We report that the magnetic and electronic transport properties in oxide/NiFe(2 nm)/oxide film (oxide = SiO 2 , MgO or HfO 2 ) are strongly influenced by the electronic structure of NiFe/oxide interface. Magnetic measurements show that there exist magnetic dead layers in the SiO 2 sandwiched film and MgO sandwiched film, whereas there is no magnetic dead layer in the HfO 2 sandwiched film. Furthermore, in the ultrathin SiO 2 sandwiched film no magnetoresistance (MR) is detected, while in the ultrathin MgO sandwiched film and HfO 2 sandwiched film the MR ratios reach 0.35% and 0.88%, respectively. The investigation by X-ray photoelectron spectroscopy reveals that the distinct interfacial redox reactions, which are dependent on the oxide layers, lead to the variation of magnetic and transport properties in different oxide/NiFe/oxide heterostructures

Stability and electronic properties of low-dimensional nanostructures

Science.gov (United States)

Guan, Jie

As the devices used in daily life become smaller and more concentrated, traditional three-dimensional (3D) bulk materials have reached their limit in size. Low-dimensional nanomaterials have been attracting more attention in research and getting widely applied in many industrial fields because of their atomic-level size, unique advanced properties, and varied nanostructures. In this thesis, I have studied the stability and mechanical and electronic properties of zero-dimensional (0D) structures including carbon fullerenes, nanotori, metallofullerenes and phosphorus fullerenes, one-dimensional (1D) structures including carbon nanotubes and phosphorus nanotubes, as well as two-dimensional (2D) structures including layered transition metal dichalcogenides (TMDs), phosphorene and phosphorus carbide (PC). I first briefly introduce the scientific background and the motivation of all the work in this thesis. Then the computational techniques, mainly density functional theory (DFT), are reviewed in Chapter 2. In Chapter 3, I investigate the stability and electronic structure of endohedral rare-earth metallofullerene La C60 and the trifluoromethylized La C60(CF3)n with n ≤ 5. Odd n is preferred due to the closed-shell electronic configuration or large HOMO-LUMO gap, which is also meaningful for the separation of C 60-based metallofullerenes. Mechanical and electronic properties of layered materials including TMDs and black phosphorus are studied in Chapter 4 and 5. In Chapter 4, a metallic NbSe2/semiconducting WSe2 bilayer is investigated and besides a rigid band shift associated with charge transfer, the presence of NbSe2 does not modify the electronic structure of WSe2. Structural similarity and small lattice mismatch results in the heterojunction being capable of efficiently transferring charge acrossthe interface. In Chapter 5, I investigate the dependence of stability and electronic band structure on the in-layer strain in bulk black phosphorus. In Chapters 6, 7 and

Structural and electronic properties of GaAs and GaP semiconductors

Energy Technology Data Exchange (ETDEWEB)

Rani, Anita [Guru Nanak College for girls, Sri Muktsar Sahib, Punjab (India); Kumar, Ranjan [Department of Physics, Panjab University, Chandigarh-160014 (India)

2015-05-15

The Structural and Electronic properties of Zinc Blende phase of GaAs and GaP compounds are studied using self consistent SIESTA-code, pseudopotentials and Density Functional Theory (DFT) in Local Density Approximation (LDA). The Lattice Constant, Equillibrium Volume, Cohesive Energy per pair, Compressibility and Band Gap are calculated. The band gaps calcultated with DFT using LDA is smaller than the experimental values. The P-V data fitted to third order Birch Murnaghan equation of state provide the Bulk Modulus and its pressure derivatives. Our Structural and Electronic properties estimations are in agreement with available experimental and theoretical data.

Electronic properties and orbital-filling mechanism in Rb-intercalated copper phthalocyanine

NARCIS (Netherlands)

Evangelista, F.; Gotter, R.; Mahne, N.; Nannarone, S.; Ruocco, A.; Rudolf, P.

2008-01-01

The evolution of the electronic properties of a thin film of copper phthalocyanine deposited on Al(100) and progressively intercalated with rubidium atoms was followed by photoemission and X-ray absorption spectroscopies. Electron donation from the Rb atoms to the C32H16N8Cu molecules results in the

Electronic structure and magnetic properties of the ThCo4B compound

International Nuclear Information System (INIS)

Benea, D.; Pop, V.; Isnard, O.

2008-01-01

Detailed theoretical investigations of the electronic and magnetic properties of the newly discovered ThCo 4 B compound have been performed. The influence of the local environment on the magnitude of the Co magnetic moments is discussed by comparing the magnetic and electronic properties in the ThCo 4 B, YCo 4 B and ThCo 5 systems. All theoretical investigations of the electronic and magnetic properties have been done using the Korringa-Kohn-Rostoker (KKR) band-structure method in the ferromagnetic state. Very good agreement of the calculated and the experimental magnetic moments is obtained. Larger exchange-splitting is observed on the 2c site which carries by far the largest magnetic moment. Comparison of the band structure calculation for ThCo 5 and ThCo 4 B reveals that the presence of boron in the Co 6i site environment induces a broadening of the electronic bands as well as a significant reduction of the exchange-splitting and a diminution of the DOS at the Fermi level. These differences are attributed to the hybridization of the boron electronic states to the cobalt 3d ones. The calculated magnetic moment is 1.94μ B /formula unit. A large difference on the magnetic moment magnitude of the two Co sites is observed since 1.30 and 0.27μ B /atom are calculated for the 2c and 6i sites, respectively. The orbital contribution is found to differ by almost an order of magnitude on both cobalt sites. The Co magnetic moment is much smaller in the ThCo 4 B than in the YCo 4 B or RCo 4 B (where R is a rare earth) isotypes evidencing the major role played by the Th-Co bands on the electronic properties

The influence of oxidation properties on the electron emission characteristics of porous silicon

International Nuclear Information System (INIS)

He, Li; Zhang, Xiaoning; Wang, Wenjiang; Wei, Haicheng

2016-01-01

Highlights: • Evaluated the oxidation properties of porous silicon from semi-quantitative methods. • Discovered the relationship between oxidation properties and emission characteristics. • Revealed the micro-essence of the electron emission of the porous silicon. - Abstract: In order to investigate the influence of oxidation properties such as oxygen content and its distribution gradient on the electron emission characteristics of porous silicon (PS) emitters, emitters with PS thickness of 8 μm, 5 μm, and 3 μm were prepared and then oxidized by electrochemical oxidation (ECO) and ECO-RTO (rapid thermal oxidation) to get different oxidation properties. The experimental results indicated that the emission current density, efficiency, and stability of the PS emitters are mainly determined by oxidation properties. The higher oxygen content and the smaller oxygen distribution gradient in the PS layer, the larger emission current density and efficiency we noted. The most favorable results occurred for the PS emitter with the smallest oxygen distribution gradient and the highest level of oxygen content, with an emission current density of 212.25 μA/cm"2 and efficiency of 59.21‰. Additionally, it also demonstrates that thick PS layer benefits to the emission stability due to its longer electron acceleration tunnel. The FN fitting plots indicated that the effective emission areas of PS emitters can be enlarged and electron emission thresholds is decreased because of the higher oxygen content and smaller distribution gradient, which were approved by the optical micrographs of top electrode of PS emitters before and after electron emission.

The influence of oxidation properties on the electron emission characteristics of porous silicon

Energy Technology Data Exchange (ETDEWEB)

He, Li [Key Laboratory of Physical Electronics and Devices of the Ministry of Education, Xi’an Jiaotong University, Xi’an 710049 (China); Zhang, Xiaoning, E-mail: znn@mail.xjtu.edu.cn [Key Laboratory of Physical Electronics and Devices of the Ministry of Education, Xi’an Jiaotong University, Xi’an 710049 (China); Wang, Wenjiang [Key Laboratory of Physical Electronics and Devices of the Ministry of Education, Xi’an Jiaotong University, Xi’an 710049 (China); Wei, Haicheng [School of Electrical and Information Engineering, Beifang University of Nationalities, Yinchuan750021 (China)

2016-09-30

Highlights: • Evaluated the oxidation properties of porous silicon from semi-quantitative methods. • Discovered the relationship between oxidation properties and emission characteristics. • Revealed the micro-essence of the electron emission of the porous silicon. - Abstract: In order to investigate the influence of oxidation properties such as oxygen content and its distribution gradient on the electron emission characteristics of porous silicon (PS) emitters, emitters with PS thickness of 8 μm, 5 μm, and 3 μm were prepared and then oxidized by electrochemical oxidation (ECO) and ECO-RTO (rapid thermal oxidation) to get different oxidation properties. The experimental results indicated that the emission current density, efficiency, and stability of the PS emitters are mainly determined by oxidation properties. The higher oxygen content and the smaller oxygen distribution gradient in the PS layer, the larger emission current density and efficiency we noted. The most favorable results occurred for the PS emitter with the smallest oxygen distribution gradient and the highest level of oxygen content, with an emission current density of 212.25 μA/cm{sup 2} and efficiency of 59.21‰. Additionally, it also demonstrates that thick PS layer benefits to the emission stability due to its longer electron acceleration tunnel. The FN fitting plots indicated that the effective emission areas of PS emitters can be enlarged and electron emission thresholds is decreased because of the higher oxygen content and smaller distribution gradient, which were approved by the optical micrographs of top electrode of PS emitters before and after electron emission.

Electronic and Optical Properties of CuO Based on DFT+U and GW Approximation

International Nuclear Information System (INIS)

Ahmad, F; Agusta, M K; Dipojono, H K

2016-01-01

We report ab initio calculations of electronic structure and optical properties of monoclinic CuO based on DFT+U and GW approximation. CuO is an antiferromagnetic material with strong electron correlations. Our calculation shows that DFT+U and GW approximation sufficiently reliable to investigate the material properties of CuO. The calculated band gap of DFT+U for reasonable value of U slightly underestimates. The use of GW approximation requires adjustment of U value to get realistic result. Hybridization Cu 3dxz, 3dyz with O 2p plays an important role in the formation of band gap. The calculated optical properties based on DFT+U and GW corrections by solving Bethe-Salpeter are in good agreement with the calculated electronic properties and the experimental result. (paper)

Electron transport properties of indium oxide - indium nitride metal-oxide-semiconductor heterostructures

International Nuclear Information System (INIS)

Wang, C.Y.; Hauguth, S.; Polyakov, V.; Schwierz, F.; Cimalla, V.; Kups, T.; Himmerlich, M.; Schaefer, J.A.; Krischok, S.; Ambacher, O.; Morales, F.M.; Lozano, J.G.; Gonzalez, D.; Lebedev, V.

2008-01-01

The structural, chemical and electron transport properties of In 2 O 3 /InN heterostructures and oxidized InN epilayers are reported. It is shown that the accumulation of electrons at the InN surface can be manipulated by the formation of a thin surface oxide layer. The epitaxial In 2 O 3 /InN heterojunctions show an increase in the electron concentration due to the increasing band banding at the heterointerface. The oxidation of InN results in improved transport properties and in a reduction of the sheet carrier concentration of the InN epilayer very likely caused by a passivation of surface donors. (copyright 2008 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

Electronic, Optical, and Thermal Properties of Reduced-Dimensional Semiconductors

Science.gov (United States)

Huang, Shouting

size of Si/Ge core-shell NWs and corresponding quantum confinement is shown to be efficient for modifying both valence and conduction band offsets simultaneously. Our proposed approaches to control band offsets in nano-sized heterojunctions may be of practical interest for nanoelectronic and photovoltaic applications. Additionally, I also studied the lattice vibrational modes of Si/Ge core-shell N-Ws. Our calculations show that the internal strain induced by the lattice mismatch between core and shell plays an important role in significantly shifting the frequency of characteristic optical modes of core-shell NWs. In particular, our simulation demonstrates that these frequency shifts can be detected by Raman-scattering experiments, giving rise to a convenient and nondestructive way to obtain structural information of core-shell materials. Meanwhile, another type of collective modes, the radial breathing modes (RBM), is identified in Si-core/Ge-shell NWs and their frequency dependence is explained by an elastic media model. Our studied vibrational modes and their frequency evolution are useful for thermoelectric applications based on core-shell nanostructures. Then I studied optical properties and exciton spectra of 2D semiconducting carbon structures. The energy spectra and wavefunctions of excitons in the 2D graphene derivatives, i.e., graphyne and graphane, are found to be strongly modified by quantum confinement, making them qualitatively different from the usual Rydberg series. However, their parity and optical selection rules are preserved. Thus a one-parameter hydrogenic model is applied to quantitatively explain the ab initio exciton spectra, and allows one to extrapolate the electron-hole binding energy from optical spectroscopies of 2D semiconductors without costly simulations. Meanwhile, our calculated optical absorption spectrum and enhanced spin singlet-triplet splitting project graphyne, an allotrope of graphene, as a good candidate for intriguing energy

Electronic structure and transport properties of quasi-one-dimensional carbon nanomaterials

Directory of Open Access Journals (Sweden)

Y. N. Wu

2017-09-01

Full Text Available Based on the density functional theory combined with the nonequilibrium Green’s function, the influence of the wrinkle on the electronic structures and transport properties of quasi-one-dimensional carbon nanomaterials have been investigated, in which the wrinkled armchair graphene nanoribbons (wAGNRs and the composite of AGNRs and single walled carbon nanotubes (SWCNTs were considered with different connection of ripples. The wrinkle adjusts the electronic structures and transport properties of AGNRs. With the change of the strain, the wAGNRs for three width families reveal different electrical behavior. The band gap of AGNR(6 increases in the presence of the wrinkle, which is opposite to that of AGNR(5 and AGNR(7. The transport of AGNRs with the widths 6 or 7 has been modified by the wrinkle, especially by the number of isolated ripples, but it is insensitive to the strain. The nanojunctions constructed by AGNRs and SWCNTs can form the quantum wells, and some specific states are confined in wAGNRs. Although these nanojunctions exhibit the metallic, they have poor conductance due to the wrinkle. The filling of C20 into SWCNT has less influence on the electronic structure and transport of the junctions. The width and connection type of ripples have greatly influenced on the electronic structures and transport properties of quasi-one-dimensional nanomaterials.

Electronic structure and transport properties of quasi-one-dimensional carbon nanomaterials

Science.gov (United States)

Wu, Y. N.; Cheng, P.; Wu, M. J.; Zhu, H.; Xiang, Q.; Ni, J.

2017-09-01

Based on the density functional theory combined with the nonequilibrium Green's function, the influence of the wrinkle on the electronic structures and transport properties of quasi-one-dimensional carbon nanomaterials have been investigated, in which the wrinkled armchair graphene nanoribbons (wAGNRs) and the composite of AGNRs and single walled carbon nanotubes (SWCNTs) were considered with different connection of ripples. The wrinkle adjusts the electronic structures and transport properties of AGNRs. With the change of the strain, the wAGNRs for three width families reveal different electrical behavior. The band gap of AGNR(6) increases in the presence of the wrinkle, which is opposite to that of AGNR(5) and AGNR(7). The transport of AGNRs with the widths 6 or 7 has been modified by the wrinkle, especially by the number of isolated ripples, but it is insensitive to the strain. The nanojunctions constructed by AGNRs and SWCNTs can form the quantum wells, and some specific states are confined in wAGNRs. Although these nanojunctions exhibit the metallic, they have poor conductance due to the wrinkle. The filling of C20 into SWCNT has less influence on the electronic structure and transport of the junctions. The width and connection type of ripples have greatly influenced on the electronic structures and transport properties of quasi-one-dimensional nanomaterials.

Electronic properties of Mn-phthalocyanine–C60 bulk heterojunctions: Combining photoemission and electron energy-loss spectroscopy

International Nuclear Information System (INIS)

Roth, Friedrich; Herzig, Melanie; Knupfer, Martin; Lupulescu, Cosmin; Darlatt, Erik; Gottwald, Alexander; Eberhardt, Wolfgang

2015-01-01

The electronic properties of co-evaporated mixtures (blends) of manganese phthalocyanine and the fullerene C 60 (MnPc:C 60 ) have been studied as a function of the concentration of the two constituents using two supplementary electron spectroscopic methods, photoemission spectroscopy (PES) and electron energy-loss spectroscopy (EELS) in transmission. Our PES measurements provide a detailed picture of the electronic structure measured with different excitation energies as well as different mixing ratios between MnPc and C 60 . Besides a relative energy shift, the occupied electronic states of the two materials remain essentially unchanged. The observed energy level alignment is different compared to that of the related CuPc:C 60 bulk heterojunction. Moreover, the results from our EELS investigations show that, despite the rather small interface interaction, the MnPc related electronic excitation spectrum changes significantly by admixing C 60 to MnPc thin films

Study of electronic and structural properties of CaS

International Nuclear Information System (INIS)

Mirfenderski, M.; Akbarzdeh, H.; Mokhtari, A.

2003-01-01

The electronic and structural properties of CaS are calculated using full potential linearized augmented plane wave method within the local density approximation and generalized gradient approximation for the exchange -correlation energy. For both structures, NaCl structure (B1) and CsCl structure (B2), the obtained values for lattice parameters, bulk modulus and its pressure derivative and transition pressure are in reasonable agreement with the experimental values. For electronic properties, the obtained value for band gap is smaller than the experimental value as well as other calculated results based on density functional theory. Engel and Vosko calculated an exchange potential for some atoms within the so-called optimize-potential model and then used the virial relation and constructed a new exchange-correlation functional. We used that functional and obtained reasonable results for band gap. Finally we investigated the possibility for a third phase ( Zinc Blend structure) for this crystal

Electronic and transport properties of kinked graphene

DEFF Research Database (Denmark)

Rasmussen, Jesper Toft; Gunst, Tue; Bøggild, Peter

2013-01-01

Local curvature, or bending, of a graphene sheet is known to increase the chemical reactivity presenting an opportunity for templated chemical functionalisation. Using first-principles calculations based on density functional theory (DFT), we investigate the reaction barrier reduction for the ads......Local curvature, or bending, of a graphene sheet is known to increase the chemical reactivity presenting an opportunity for templated chemical functionalisation. Using first-principles calculations based on density functional theory (DFT), we investigate the reaction barrier reduction...... for the adsorption of atomic hydrogen at linear bends in graphene. We find a significant barrier lowering (≈15%) for realistic radii of curvature (≈20 Å) and that adsorption along the linear bend leads to a stable linear kink. We compute the electronic transport properties of individual and multiple kink lines......, and demonstrate how these act as efficient barriers for electron transport. In particular, two parallel kink lines form a graphene pseudo-nanoribbon structure with a semimetallic/semiconducting electronic structure closely related to the corresponding isolated ribbons; the ribbon band gap translates...

Design of materials configurations for enhanced phononic and electronic properties

Science.gov (United States)

Daraio, Chiara

The discovery of novel nonlinear dynamic and electronic phenomena is presented for the specific cases of granular materials and carbon nanotubes. This research was conducted for designing and constructing optimized macro-, micro- and nano-scale structural configurations of materials, and for studying their phononic and electronic behavior. Variation of composite arrangements of granular elements with different elastic properties in a linear chain-of-sphere, Y-junction or 3-D configurations led to a variety of novel phononic phenomena and interesting physical properties, which can be potentially useful for security, communications, mechanical and biomedical engineering applications. Mechanical and electronic properties of carbon nanotubes with different atomic arrangements and microstructures were also investigated. Electronic properties of Y-junction configured carbon nanotubes exhibit an exciting transistor switch behavior which is not seen in linear configuration nanotubes. Strongly nonlinear materials were designed and fabricated using novel and innovative concepts. Due to their unique strongly nonlinear and anisotropic nature, novel wave phenomena have been discovered. Specifically, violations of Snell's law were detected and a new mechanism of wave interaction with interfaces between NTPCs (Nonlinear Tunable Phononic Crystals) was established. Polymer-based systems were tested for the first time, and the tunability of the solitary waves speed was demonstrated. New materials with transformed signal propagation speed in the manageable range of 10-100 m/s and signal amplitude typical for audible speech have been developed. The enhancing of the mitigation of solitary and shock waves in 1-D chains were demonstrated and a new protective medium was designed for practical applications. 1-D, 2-D and 3-D strongly nonlinear system have been investigated providing a broad impact on the whole area of strongly nonlinear wave dynamics and creating experimental basis for new

A first principles study of the mechanical, electronic, and vibrational properties of lead oxide

Science.gov (United States)

Zhuravlev, Yu. N.; Korabel'nikov, D. V.

2017-11-01

The first principles study of the crystal structure, chemical bonds, elastic and mechanical properties, electron energy band structure and density, and normal long-wave vibrations of nine phases of lead monoxide, dioxide, and tetraoxide has been performed under normal and external pressure within the framework of density functional theory (DFT) with the Perdew-Becke-Ernzerhof (PBE) gradient exchange-correlation functional and its hybrid version with a 25-% Hartree-Fock (HF) exchange contribution in the basis of localized atom orbitals. The behavior of physical parameters has been studied using the cold four- and threeparameter equations of state. The parameters of the crystal structures are in satisfactory agreement with experimental data, and elastic constants indicate their mechanical stability and anisotropy in the elastic properties. The elasticity, shear, and Young moduli, hardness, acoustic velocities, and Debye temperature of dioxide on the one hand and monoxide and tetraoxide on the other hand appreciably differ from each other. The difference between electron properties may be explained by the character of hybridization in the upper filled and lower empty energy bands as evident from the density of states. In monoxide, the indirect band gap width decreases with increasing pressure at a rate of 0.16 eV/GPa, and the direct band gap width increases at a rate of 0.13 eV/GPa. To identify crystalline phases, the frequencies and intensities of long-wave modes active in IR and Raman spectra have been calculated.

New pbysical methods used in the study of composition, electronic properties and surface phenomena of solid substances. I. Electronic spectroscopies

International Nuclear Information System (INIS)

Toderean, A; Ilonca, Gh.

1981-01-01

The discovery of different kinds of interactions between solids and fotonic, respectively electronic and ionic beams, leads to the development of many new, very sensitive, physical methods for the study of solids. This monograph tries to present some of these methods, useful in compositional analysis, in the study of electronic properties and of the surface processes of solid substances. This is done from the point of view both of physical phenomena underlying them and of the information obtainable with such methods. But the whole monograph is limited only to the methods based on the electronic properties of the elements existing in the solid probes studied and this paper presents only those of them in which the detected beam is an electronic one, like: ELS, DAPS, ILS, AES, AEAPS, INS, TSS, XPS and UPS. (authors)

Electronic Structure Approach to Tunable Electronic Properties of Hybrid Organic-Inorganic Perovskites

Science.gov (United States)

Liu, Garnett; Huhn, William; Mitzi, David B.; Kanai, Yosuke; Blum, Volker

We present a study of the electronic structure of layered hybrid organic-inorganic perovskite (HOIP) materials using all-electron density-functional theory. Varying the nature of the organic and inorganic layers should enable systematically fine-tuning the carrier properties of each component. Using the HSE06 hybrid density functional including spin-orbit coupling (SOC), we validate the principle of tuning subsystem-specific parts of the electron band structures and densities of states in CH3NH3PbX3 (X=Cl, Br, I) compared to a modified organic component in layered (C6H5C2H4NH3) 2PbX4 (X=Cl, Br, I) and C20H22S4N2PbX4 (X=Cl, Br, I). We show that tunable shifts of electronic levels indeed arise by varying Cl, Br, I as the inorganic components, and CH3NH3+ , C6H5C2H4NH3+ , C20H22S4N22 + as the organic components. SOC is found to play an important role in splitting the conduction bands of the HOIP compounds investigated here. The frontier orbitals of the halide shift, increasing the gap, when Cl is substituted for Br and I.

Quantitative analysis of reflection electron energy loss spectra to determine electronic and optical properties of Fe–Ni alloy thin films

International Nuclear Information System (INIS)

Tahir, Dahlang; Oh, Sukh Kun; Kang, Hee Jae; Tougaard, Sven

2016-01-01

Highlights: • Electronic and optical properties of Fe-Ni alloy thin films grown on Si (1 0 0) were studied via quantitative analyses of reflection electron energy loss spectra (REELS). • The energy loss functions (ELF) are dominated by a plasmon peak at 23.6 eV for Fe and moves gradually to lower energies in Fe-Ni alloys towards the bulk plasmon energy of Ni at 20.5 eV. • Fe has a strong effect on the dielectric and optical properties of Fe-Ni alloy thin films even for an alloy with 72% Ni. Electronic and optical properties of Fe-Ni alloy thin films grown on Si (1 0 0) were studied via quantitative analyses of reflection electron energy loss spectra (REELS). - Abstract: Electronic and optical properties of Fe–Ni alloy thin films grown on Si (1 0 0) by ion beam sputter deposition were studied via quantitative analyses of reflection electron energy loss spectra (REELS). The analysis was carried out by using the QUASES-XS-REELS and QUEELS-ε(k,ω)-REELS softwares to determine the energy loss function (ELF) and the dielectric functions and optical properties by analyzing the experimental spectra. For Ni, the ELF shows peaks around 3.6, 7.5, 11.7, 20.5, 27.5, 67 and 78 eV. The peak positions of the ELF for Fe_2_8Ni_7_2 are similar to those of Fe_5_1Ni_4_9, even though there is a small peak shift from 18.5 eV for Fe_5_1Ni_4_9 to 18.7 eV for Fe_2_8Ni_7_2. A plot of n, k, ε_1, and ε_2 shows that the QUEELS-ε(k,ω)-REELS software for analysis of REELS spectra is useful for the study of optical properties of transition metal alloys. For Fe–Ni alloy with high Ni concentration (Fe_2_8Ni_7_2), ε_1, and ε_2 have strong similarities with those of Fe. This indicates that the presence of Fe in the Fe–Ni alloy thin films has a strong effect.

Electronic properties of diphenyl-s-tetrazine and some related oligomers. An spectroscopic and theoretical study

Energy Technology Data Exchange (ETDEWEB)

Moral, Monica; Garcia, Gregorio [Departamento de Quimica Fisica y Analitica, Facultad de Ciencias Experimentales, Universidad de Jaen, Campus las Lagunillas, E23071 Jaen (Spain); Penas, Antonio [Departamento de Quimica Inorganica y Organica, Facultad de Ciencias Experimentales, Universidad de Jaen, Campus las Lagunillas, E23071 Jaen (Spain); Garzon, Andres; Granadino-Roldan, Jose M. [Departamento de Quimica Fisica y Analitica, Facultad de Ciencias Experimentales, Universidad de Jaen, Campus las Lagunillas, E23071 Jaen (Spain); Melguizo, Manuel [Departamento de Quimica Inorganica y Organica, Facultad de Ciencias Experimentales, Universidad de Jaen, Campus las Lagunillas, E23071 Jaen (Spain); Fernandez-Gomez, Manuel, E-mail: mfg@ujaen.es [Departamento de Quimica Fisica y Analitica, Facultad de Ciencias Experimentales, Universidad de Jaen, Campus las Lagunillas, E23071 Jaen (Spain)

2012-10-26

Highlights: Black-Right-Pointing-Pointer We study properties of Ph{sub 2}Tz and (PhTz){sub n}Ph as candidates for organic electronics. Black-Right-Pointing-Pointer The synthesis of Ph{sub 2}Tz was performed through a modified Pinner-type reaction. Black-Right-Pointing-Pointer IR/Raman spectra allowed to conclude that Ph{sub 2}Tz is nearly planar in liquid phase. Black-Right-Pointing-Pointer Electronic structure was studied by UV-Vis/TD-DFT methods in different solvents. Black-Right-Pointing-Pointer Bandgap, E{sub LUMO}, electron mobility predict some n-type character for limit polymer. -- Abstract: This work presents a theoretical and spectroscopic study on the electronic and structural properties of the diphenyl-s-tetrazine molecule (Ph{sub 2}Tz) and some oligomeric derivatives. Ph{sub 2}Tz was synthesized through a variation of Pinner-type reaction which uses N-acetylcysteine as catalyst. Insight into the structure and electronic properties of the title compound was obtained through IR, Raman, UV-Vis spectra in different solvents, and theoretical calculations. Theoretical studies have been extended to different n-mers derivatives up to an ideal molecular wire through the oligomeric approximation, predicting this way electronic properties such as LUMO energy levels, electron affinity and reorganization energy in order to assess their possible applications in molecular electronics.

Electronic and optical properties of Fe, Pd, and Ti studied by reflection electron energy loss spectroscopy

International Nuclear Information System (INIS)

Tahir, Dahlang; Kraaer, Jens; Tougaard, Sven

2014-01-01

We have studied the electronic and optical properties of Fe, Pd, and Ti by reflection electron energy-loss spectroscopy (REELS). REELS spectra recorded for primary energies in the range from 300 eV to 10 keV were corrected for multiple inelastically scattered electrons to determine the effective inelastic-scattering cross section. The dielectric functions and optical properties were determined by comparing the experimental inelastic-electron scattering cross section with a simulated cross section calculated within the semi-classical dielectric response model in which the only input is Im(−1/ε) by using the QUEELS-ε(k,ω)-REELS software package. The complex dielectric functions ε(k,ω), in the 0–100 eV energy range, for Fe, Pd, and Ti were determined from the derived Im(−1/ε) by Kramers-Kronig transformation and then the refractive index n and extinction coefficient k. The validity of the applied model was previously tested and found to give consistent results when applied to REELS spectra at energies between 300 and 1000 eV taken at widely different experimental geometries. In the present paper, we provide, for the first time, a further test on its validity and find that the model also gives consistent results when applied to REELS spectra in the full range of primary electron energies from 300 eV to 10000 eV. This gives confidence in the validity of the applied method.

Effects of moiré lattice structure on electronic properties of graphene

Science.gov (United States)

Huang, Lunan; Wu, Yun; Hershberger, M. T.; Mou, Daixiang; Schrunk, Benjamin; Tringides, Michael C.; Hupalo, Myron; Kaminski, Adam

2017-07-01

We study structural and electronic properties of graphene grown on silicone carbide (SiC) substrate using a scanning tunneling microscope, spot-profile-analysis low-energy electron diffraction, and angle-resolved photoemission spectroscopy. We find several new replicas of Dirac cones in the Brillouin zone. Their locations can be understood in terms of a combination of basis vectors linked to SiC 6 × 6 and graphene 6 √{3 }×6 √{3 } reconstruction. Therefore, these new features originate from the moiré caused by the lattice mismatch between SiC and graphene. More specifically, Dirac cone replicas are caused by underlying weak modulation of the ionic potential by the substrate that is then experienced by the electrons in the graphene. We also demonstrate that this effect is equally strong in single- and trilayer graphene; therefore, the additional Dirac cones are intrinsic features rather than the result of photoelectron diffraction. These new features in the electronic structure are very important for the interpretation of recent transport measurements and can assist in tuning the properties of graphene for practical applications.

Influence of electron irradiation on the structural and thermal properties of silk fibroin films

Energy Technology Data Exchange (ETDEWEB)

Asha, S.; Sangappa,; Sanjeev, Ganesh, E-mail: ganeshanjeev@rediffmail.com [Department of Studies in Physics, Mangalore University, Mangalagangotri, Mangalore - 574 199 (India)

2015-06-24

Radiation-induced changes in Bombyx mori silk fibroin (SF) films under electron irradiation were investigated and correlated with dose. SF films were irradiated in air at room temperature using 8 MeV electron beam in the range 0-150 kGy. Various properties of the irradiated SF films were studied using X-ray diffraction (XRD), Differential Scanning Calorimetry (DSC) and Thermogravimetric Analysis (TGA). Electron irradiation was found to induce changes in the physical and thermal properties, depending on the radiation dose.

Correlating substituent parameter values to electron transport properties of molecules

International Nuclear Information System (INIS)

Vedova-Brook, Natalie; Matsunaga, Nikita; Sohlberg, Karl

2004-01-01

There are a vast number of organic compounds that could be considered for use in molecular electronics. Because of this, the need for efficient and economical screening tools has emerged. We demonstrate that the substituent parameter values (σ), commonly found in advanced organic chemistry textbooks, correlate strongly with features of the charge migration process, establishing them as useful indicators of electronic properties. Specifically, we report that ab initio derived electronic charge transfer values for 16 different substituted aromatic molecules for molecular junctions correlate to the σ values with a correlation coefficient squared (R 2 ) of 0.863

Electronic structure and physicochemical properties of selected penicillins

Science.gov (United States)

Soriano-Correa, Catalina; Ruiz, Juan F. Sánchez; Raya, A.; Esquivel, Rodolfo O.

Traditionally, penicillins have been used as antibacterial agents due to their characteristics and widespread applications with few collateral effects, which have motivated several theoretical and experimental studies. Despite the latter, their mechanism of biological action has not been completely elucidated. We present a theoretical study at the Hartree-Fock and density functional theory (DFT) levels of theory of a selected group of penicillins such as the penicillin-G, amoxicillin, ampicillin, dicloxacillin, and carbenicillin molecules, to systematically determine the electron structure of full ?-lactam antibiotics. Our results allow us to analyze the electronic properties of the pharmacophore group, the aminoacyl side-chain, and the influence of the substituents (R and X) attached to the aminoacyl side-chain at 6? (in contrast with previous studies focused at the 3? substituents), and to corroborate the results of previous studies performed at the semiempirical level, solely on the ?-lactam ring of penicillins. Besides, several density descriptors are determined with the purpose of analyzing their link to the antibacterial activity of these penicillin compounds. Our results for the atomic charges (fitted to the electrostatic potential), the bond orders, and several global reactivity descriptors, such as the dipole moments, ionization potential, hardness, and the electrophilicity index, led us to characterize: the active sites, the effect of the electron-attracting substituent properties and their physicochemical features, which altogether, might be important to understand the biological activity of these type of molecules.

Electronic Properties of Disclinations in Carbon Nanostructures

International Nuclear Information System (INIS)

Sitenko, Yu.A.; Vlasii, N.D.; Sitenko, Yu.A.; Vlasii, N.D.

2007-01-01

The recent synthesis of strictly two-dimensional atomic crystals (monolayers of carbon atoms) is promising a wealth of new phenomena and possible applications in technology and industry. Such materials are characterized by the Dirac-type spectrum of quasiparticle excitations, yielding a unique example of the truly two-dimensional 'relativistic' electronic system which, in the presence of disclinations, possesses rather unusual properties. We consider the influence of disclinations on densities of states and induced vacuum quantum numbers in grapheme

Size-dependent electronic properties of metal nanostructures

Indian Academy of Sciences (India)

Table of contents. Size-dependent electronic properties of metal nanostructures · Slide 2 · Slide 3 · Slide 4 · Slide 5 · Slide 6 · Slide 7 · Slide 8 · Slide 9 · Slide 10 · Slide 11 · Slide 12 · Slide 13 · Slide 14 · Slide 15 · Slide 16 · Slide 17 · Slide 18 · Slide 19 · Nanocrystalline film at liquid-liquid interface · Slide 21 · Slide 22.

Structural and electronic properties of L-amino acids

Science.gov (United States)

Tulip, P. R.; Clark, S. J.

2005-05-01

The structural and electronic properties of four L-amino acids alanine, leucine, isoleucine, and valine have been investigated using density functional theory (DFT) and the generalized gradient approximation. Within the crystals, it is found that the constituent molecules adopt zwitterionic configurations, in agreement with experimental work. Lattice constants are found to be in good agreement with experimentally determined values, although certain discrepancies do exist due to the description of van der Waals interactions. We find that these materials possess wide DFT band gaps in the region of 5 eV, with electrons highly localized to the constituent molecules. It is found that the main mechanisms behind crystal formation are dipolar interactions and hydrogen bonding of a primarily electrostatic character, in agreement with current biochemical understanding of these systems. The electronic structure suggests that the amine and carboxy functional groups are dominant in determining band structure.

Exploring the morphological and electronic properties of silicene superstructures

International Nuclear Information System (INIS)

Grazianetti, Carlo; Chiappe, Daniele; Cinquanta, Eugenio; Tallarida, Grazia; Fanciulli, Marco; Molle, Alessandro

2014-01-01

Silicene, the Si counterpart of graphene, grows on Ag(111) forming domains. Investigation, by means of scanning tunneling microscopy, of morphological properties is carried out by considering post-deposition process. Particular attention is here addressed to the post-deposition annealing temperature, which plays an important role in determining the resulting morphology. On the other hand, electronic properties are probed by scanning tunneling spectroscopy and a position-dependent local density of states results, which can be understood in terms of symmetry breaking in the honeycomb lattice.

Exploring the morphological and electronic properties of silicene superstructures

Energy Technology Data Exchange (ETDEWEB)

Grazianetti, Carlo, E-mail: carlo.grazianetti@mdm.imm.cnr.it [Laboratorio MDM, IMM-CNR, via C. Olivetti 2, I-20864 Agrate Brianza, MB (Italy); Dipartimento di Scienza dei Materiali, Università degli Studi di Milano Bicocca, via R. Cozzi 53, I-20126 Milano, MI (Italy); Chiappe, Daniele; Cinquanta, Eugenio; Tallarida, Grazia [Laboratorio MDM, IMM-CNR, via C. Olivetti 2, I-20864 Agrate Brianza, MB (Italy); Fanciulli, Marco [Laboratorio MDM, IMM-CNR, via C. Olivetti 2, I-20864 Agrate Brianza, MB (Italy); Dipartimento di Scienza dei Materiali, Università degli Studi di Milano Bicocca, via R. Cozzi 53, I-20126 Milano, MI (Italy); Molle, Alessandro, E-mail: alessandro.molle@mdm.imm.cnr.it [Laboratorio MDM, IMM-CNR, via C. Olivetti 2, I-20864 Agrate Brianza, MB (Italy)

2014-02-01

Silicene, the Si counterpart of graphene, grows on Ag(111) forming domains. Investigation, by means of scanning tunneling microscopy, of morphological properties is carried out by considering post-deposition process. Particular attention is here addressed to the post-deposition annealing temperature, which plays an important role in determining the resulting morphology. On the other hand, electronic properties are probed by scanning tunneling spectroscopy and a position-dependent local density of states results, which can be understood in terms of symmetry breaking in the honeycomb lattice.

Morphological and electronic properties of epitaxial graphene on SiC

International Nuclear Information System (INIS)

Yakimova, R.; Iakimov, T.; Yazdi, G.R.; Bouhafs, C.; Eriksson, J.; Zakharov, A.; Boosalis, A.; Schubert, M.; Darakchieva, V.

2014-01-01

We report on the structural and electronic properties of graphene grown on SiC by high-temperature sublimation. We have studied thickness uniformity of graphene grown on 4H–SiC (0 0 0 1), 6H–SiC (0 0 0 1), and 3C–SiC (1 1 1) substrates and investigated in detail graphene surface morphology and electronic properties. Differences in the thickness uniformity of the graphene layers on different SiC polytypes is related mainly to the minimization of the terrace surface energy during the step bunching process. It is also shown that a lower substrate surface roughness results in more uniform step bunching and consequently better quality of the grown graphene. We have compared the three SiC polytypes with a clear conclusion in favor of 3C–SiC. Localized lateral variations in the Fermi energy of graphene are mapped by scanning Kelvin probe microscopy. It is found that the overall single-layer graphene coverage depends strongly on the surface terrace width, where a more homogeneous coverage is favored by wider terraces. It is observed that the step distance is a dominating, factor in determining the unintentional doping of graphene from the SiC substrate. Microfocal spectroscopic ellipsometry mapping of the electronic properties and thickness of epitaxial graphene on 3C–SiC (1 1 1) is also reported. Growth of one monolayer graphene is demonstrated on both Si- and C-polarity of the 3C–SiC substrates and it is shown that large area homogeneous single monolayer graphene can be achieved on the Si-face substrates. Correlations between the number of graphene monolayers on one hand and the main transition associated with an exciton enhanced van Hove singularity at ∼4.5 eV and the free-charge carrier scattering time, on the other are established. It is shown that the interface structure on the Si- and C-polarity of the 3C–SiC (1 1 1) differs and has a determining role for the thickness and electronic properties homogeneity of the epitaxial graphene.

Recent Advancements in Liquid Metal Flexible Printed Electronics: Properties, Technologies, and Applications

Directory of Open Access Journals (Sweden)

Xuelin Wang

2016-11-01

Full Text Available This article presents an overview on typical properties, technologies, and applications of liquid metal based flexible printed electronics. The core manufacturing material—room-temperature liquid metal, currently mainly represented by gallium and its alloys with the properties of excellent resistivity, enormous bendability, low adhesion, and large surface tension, was focused on in particular. In addition, a series of recently developed printing technologies spanning from personal electronic circuit printing (direct painting or writing, mechanical system printing, mask layer based printing, high-resolution nanoimprinting, etc. to 3D room temperature liquid metal printing is comprehensively reviewed. Applications of these planar or three-dimensional printing technologies and the related liquid metal alloy inks in making flexible electronics, such as electronical components, health care sensors, and other functional devices were discussed. The significantly different adhesions of liquid metal inks on various substrates under different oxidation degrees, weakness of circuits, difficulty of fabricating high-accuracy devices, and low rate of good product—all of which are challenges faced by current liquid metal flexible printed electronics—are discussed. Prospects for liquid metal flexible printed electronics to develop ending user electronics and more extensive applications in the future are given.

Electronic and magnetic properties of modified silicene/graphene hybrid: Ab initio study

Energy Technology Data Exchange (ETDEWEB)

Chowdhury, Suman; Jana, Debnarayan, E-mail: cujanad@yahoo.com

2016-11-01

Among other two-dimensional (2D) novel materials, graphene and silicene both have drawn intense research interest among the researchers because they possess some unique intriguing properties which can change the scenario of the current electronic industry. In this work we have studied the electronic and the magnetic properties of a new kind of materials which is the hybrid of these two materials. Density functional theory (DFT) has been employed to calculate the relevant electronic and magnetic properties of this hybrid material. The pristine structure is modified by substitutional doping or by creating vacancy (Y-X, where one Y atom (Si or C) has been replaced by one X atom (B, N, Al, P or void)). The calculations have revealed that void systems are unstable while Si-B and Si-N are most stable ones. It has been noticed that some of these doped structures are magnetic in nature having induced mid-gap states in the system. In particular, Si-void structure is unstable yet it possess the highest magnetic moment of the order of 4 μ{sub B} (μ{sub B} being the Bohr magneton). The estimated band gaps of modified silicene/graphene hybrid from spin polarized partial density of states (PDOS) vary between 1.43–2.38 eV and 1.58–2.50 eV for spin-up and spin-down channel respectively. The implication of midgap states has been critically analysed in the light of magnetic nature. This study may be useful to build hybrid spintronic devices with controllable gap for spin up and spin down states. - Graphical abstract: We have studied the electronic and magnetic properties of silicene/graphene hybrid by employing density functional theory (DFT). - Highlights: • Electronic and magnetic properties of two dimensional graphene/silicene hybrid have been explored. • There is no magnetism in the system for a single carbon atom vacancy. • A net magnetic moment of 4.0 Bohr magneton is observed for a single silicon atom vacancy. • Unpaired electrons introduce mid-gap states which

Outline of irradiation service equipment and properties of its electron beam

International Nuclear Information System (INIS)

Kagehira, K.; Shakudo, T.

2002-01-01

Current ethylene oxide sterilization becomes a subject of discussion on the safety for workers' health. On the other hand, demands for sterilization of disposable health care products and food packaging materials are increasing. On this situation, it is progressing to switch to radiation sterilization witch is easy to adapt to requirements of ISO validation, in particular to electron beam sterilization using electron accelerator, which is safer and easier to control. Our company started electron beam treatment service such as pasteurization, disinfestation, and improvement of polymers as well as sterilization, with introducing a high energy and high power electron accelerator. In this paper, basics of e-beam sterilization, outline of the irradiation service plant and the electron accelerator, and the properties of its electron beam are described. (author)

Electronic properties of a new structured Sin/O superlattice

Directory of Open Access Journals (Sweden)

S. Yu

2016-11-01

Full Text Available Silicon is a material which dominants the semiconductor industry and has a well-established processing technology based on it. However, silicon has an indirect-bandgap and is not efficient in light emitting. This limits its applications in optoelectronics. In this paper, we proposed a new structural model for the silicon-based superlattice, i.e., the Sin/O one. The model consists of alternating films of n-layers of Si and a monolayer of oxygen along z-direction, together with a surface cell of Si(001 (2×1 reconstruction in the x-y plane. The importance of employing such a Si(001 (2×1 reconstruction is that all the electrons at interface can be strongly bonded. Our results showed interesting electronic properties, e.g., the band folding and large band gap of bulk Si, when the thickness of the silicon layers was increased (but still thin. Our structure might also offer other interesting properties.

Structural, Electronic, Magnetic, and Vibrational Properties of Graphene and Silicene: A First-Principles Perspective

KAUST Repository

Kaloni, Thaneshwor P.

2013-11-01

This thesis covers the structural, electronic, magnetic, and vibrational properties of graphene and silicene. In Chapter I, we will start with an introduction to graphene and silicene. In Chapter II, we will briefly discuss about the methodology (i. e. density functional theory)In Chapter III, we will introduce band gap opening in graphene either by introducing defects/doping or by creating superlattices with h-BN substrate. In Chapter IV, we will focus on the structural and electronic properties of K and Ge-intercalated graphene on SiC(0001). In addition, the enhancement of the superconducting transition temperature in Li-decorated graphene supported by h-BN substrate will be discussed. In Chapter V, we will discuss the vibrational properties of free-standing silicene. In addition, superlattices of silicene with h-BN as well as the phase transition in silicene by applying an external electric field will be discussed. The electronic and magnetic properties transition metal decorated silicene will be discussed, in particular the realization of the quantum anomalous Hall effect will be addressed. Furthermore, the structural, electronic, and magnetic properties of Mn decorated silicene supported by h-BN substrate will be discussed. The conclusion is included in Chapters VI. Finally, we will end with references and a list of publications for this thesis.

Using an Educational Electronic Documentation System to Help Nursing Students Accurately Identify Nursing Diagnoses

Science.gov (United States)

Pobocik, Tamara J.

2013-01-01

The use of technology and electronic medical records in healthcare has exponentially increased. This quantitative research project used a pretest/posttest design, and reviewed how an educational electronic documentation system helped nursing students to identify the accurate related to statement of the nursing diagnosis for the patient in the case…

Electronic transport properties of (fluorinated) metal phthalocyanine

KAUST Repository

Fadlallah, M M; Eckern, U; Romero, A H; Schwingenschlö gl, Udo

2015-01-01

The magnetic and transport properties of the metal phthalocyanine (MPc) and F16MPc (M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn and Ag) families of molecules in contact with S–Au wires are investigated by density functional theory within the local density approximation, including local electronic correlations on the central metal atom. The magnetic moments are found to be considerably modified under fluorination. In addition, they do not depend exclusively on the configuration of the outer electronic shell of the central metal atom (as in isolated MPc and F16MPc) but also on the interaction with the leads. Good agreement between the calculated conductance and experimental results is obtained. For M = Ag, a high spin filter efficiency and conductance is observed, giving rise to a potentially high sensitivity for chemical sensor applications.

Electronic transport properties of (fluorinated) metal phthalocyanine

KAUST Repository

Fadlallah, M M

2015-12-21

The magnetic and transport properties of the metal phthalocyanine (MPc) and F16MPc (M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn and Ag) families of molecules in contact with S–Au wires are investigated by density functional theory within the local density approximation, including local electronic correlations on the central metal atom. The magnetic moments are found to be considerably modified under fluorination. In addition, they do not depend exclusively on the configuration of the outer electronic shell of the central metal atom (as in isolated MPc and F16MPc) but also on the interaction with the leads. Good agreement between the calculated conductance and experimental results is obtained. For M = Ag, a high spin filter efficiency and conductance is observed, giving rise to a potentially high sensitivity for chemical sensor applications.

Structural, electronic and transport properties of armorphous/crystalline silicon heterojunctions

Energy Technology Data Exchange (ETDEWEB)

Schulze, Tim Ferdinand

2011-06-15

The present dissertation is concerned with the physical aspects of the a-Si:H/c-Si heterojunction in the context of PV research. In a first step, the technological development which took place in the framework of the thesis is summarized. Its main constituent was the development and implementation of ultrathin ({<=}10 nm) undoped a-Si:H[(i)a-Si:H] layers to improve the passivation of the c-Si surface with the goal of increasing the open-circuit voltage of the solar cell. It is shown that the effect of (i)a-Si:H interlayers depends on the c-Si substrate doping type, and that challenges exist particularly on the technologically more relevant (n)c-Si substrate. A precise optimization of (i)a-Si:H thickness and the doping level of the following a-Si:H top layers is required to realize an efficiency gain in the solar cell. In this chapter, the key scientific questions to be tackled in the main part of the thesis are brought up by the technological development. In the next chapter, the charge carrier transport through a-Si:H/c-Si heterojunctions is investigated making use of current-voltage (I/V) characteristics taken at different temperatures. The dominant transport mechanisms in a-Si:H/c-Si heterojunctions are identified, and the relevance for solar cell operation is discussed. It is found that in the bias regime relevant for solar cell operation, the theoretical framework for the description of carrier transport in classical c-Si solar cells applies as well, which enables to use I/V curves for a simple characterization of a-Si:H/c-Si structures. The next chapter deals with the microscopic characterization of ultrathin a-Si:H layers. Employing infrared spectroscopy, spectroscopic ellipsometry, photoelectron spectroscopy and secondary ion mass spectroscopy, the structural, electronic and optical properties of (i)a-Si:H are analyzed. It is found that ultrathin a-Si:H essentially behaves like layers of 10..100 times the thickness. This represents the basis for the

Electronic and magnetic properties of MnAu nanoparticles

Energy Technology Data Exchange (ETDEWEB)

Masrour, R., E-mail: rachidmasrour@hotmail.com [Laboratory of Materials, Processes, Environment and Quality, Cady Ayyed University, National School of Applied Sciences, Safi 46000 (Morocco); LMPHE (URAC 12), Faculty of Science, Mohammed V-Agdal University, Rabat (Morocco); Hlil, E.K. [Institut Néel, CNRS et Université Joseph Fourier, BP 166, F-38042 Grenoble Cedex 9 (France); Hamedoun, M. [Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco); Benyoussef, A. [LMPHE (URAC 12), Faculty of Science, Mohammed V-Agdal University, Rabat (Morocco); Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco); Hassan II Academy of Science and Technology, Rabat (Morocco); Mounkachi, O; El moussaoui, H. [Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco)

2014-03-15

Self-consistent ab initio calculations, based on DFT (Density Functional Theory) approach and using FLAPW (Full potential Linear Augmented Plane Wave) method, are performed to investigate both electronic and magnetic properties of the MnAu nanoparticles. Polarized spin is included in calculations within the framework of the antiferromagnetic. The Mn magnetic moments where considered to be along c axes. Obtained data from ab initio calculations are used as input for the high temperature series expansions (HTSEs) calculations to compute other magnetic parameters. The zero-field high temperature static susceptibility series of the magnetic moment (m) and nearest-neighbour Heisenberg and XY models on a MnAu nanoparticles is thoroughly analyzed by means of a power series coherent anomaly method (CAM) for different nanoparticles. The exchanges interactions between the magnetic atoms are obtained for MnAu nanoparticles. - Highlights: • The electronic properties of the MnAu nanoparticles are studied using the DFT and FLAPW. • Magnetic moment is computed. • The ab initio calculations are used as input for HTSEs to compute other magnetic parameters. • The exchanges interactions and blocking temperature are obtained for MnAu nanoparticles.

Electronic and magnetic properties of MnAu nanoparticles

International Nuclear Information System (INIS)

Masrour, R.; Hlil, E.K.; Hamedoun, M.; Benyoussef, A.; Mounkachi, O; El moussaoui, H.

2014-01-01

Self-consistent ab initio calculations, based on DFT (Density Functional Theory) approach and using FLAPW (Full potential Linear Augmented Plane Wave) method, are performed to investigate both electronic and magnetic properties of the MnAu nanoparticles. Polarized spin is included in calculations within the framework of the antiferromagnetic. The Mn magnetic moments where considered to be along c axes. Obtained data from ab initio calculations are used as input for the high temperature series expansions (HTSEs) calculations to compute other magnetic parameters. The zero-field high temperature static susceptibility series of the magnetic moment (m) and nearest-neighbour Heisenberg and XY models on a MnAu nanoparticles is thoroughly analyzed by means of a power series coherent anomaly method (CAM) for different nanoparticles. The exchanges interactions between the magnetic atoms are obtained for MnAu nanoparticles. - Highlights: • The electronic properties of the MnAu nanoparticles are studied using the DFT and FLAPW. • Magnetic moment is computed. • The ab initio calculations are used as input for HTSEs to compute other magnetic parameters. • The exchanges interactions and blocking temperature are obtained for MnAu nanoparticles

Electronic and chemical properties of barium and indium clusters

International Nuclear Information System (INIS)

Onwuagba, B.N.

1992-11-01

The ground state electronic and chemical properties of divalent barium and trivalent indium are investigated in a self-consistent manner using the spin-polarized local density approximation in the framework of Density Functional Theory. A jellium model is adopted in the spirit of Gunnarsson and Lundqvist exchange and correlation energies and the calculated properties primarily associated with the s-p orbitals in barium and p orbitals in indium provide deepened insight towards the understanding of the mechanisms to the magic numbers in both clusters. (author). 21 refs, 5 figs

Electronic and optical properties of AgAlO_2: A first-principles study

International Nuclear Information System (INIS)

Bhamu, K.C.; Priolkar, K.R.

2017-01-01

In this paper, we present electronic and optical properties of silver-based delafossite compound AgAlO_2 (AAO). For the electronic properties, we have computed band structure and density of states. The origin of band structure is elucidated in terms of density of states. A significant contribution in band structure comes from Ag-4d and O-2p states around the Fermi level. The estimated band gap shows the indirect semiconducting nature of AAO having the band gap value of 2.34 eV. For the optical properties, we have calculated frequency dependent dielectric functions. The peaks in the imaginary component of dielectric function are explained by electronic transitions in the dispersion relation. Our computed results are in agreement with those available in the literature. The wide band gap and hence transparency for the UV and visible incident light photons makes AAO a precious material for transparent electronics. - Highlights: • Applied different-different types of exchange-correlations and potentials. • Becke–Johnson with Hubbard potential (BJ + U) is better for 2H-AgAlO_2. • Band gap is in reasonable agreement with experimentally reported. • Origin of energy bands is elucidated in terms of density of states. • 2H-AgAlO_2 is a promising candidate for transparent electronics.

Dielectric properties of electron irradiated PbZrO 3 thin films

Indian Academy of Sciences (India)

The present paper deals with the study of the effects of electron (8 MeV) irradiation on the dielectric and ferroelectric properties of PbZrO3 thin films grown by sol–gel technique. The films were (0.62 m thick) subjected to electron irradiation using Microtron accelerator (delivered dose 80, 100, 120 kGy). The films were well ...

Electronic transport properties of 4f shell elements of liquid metal using hard sphere Yukawa system

Science.gov (United States)

Patel, H. P.; Sonvane, Y. A.; Thakor, P. B.

2018-04-01

The electronic transport properties are analyzed for 4f shell elements of liquid metals. To examine the electronic transport properties like electrical resistivity (ρ), thermal conductivity (σ) and thermo electrical power (Q), we used our own parameter free model potential with the Hard Sphere Yukawa (HSY) reference system. The screening effect on aforesaid properties has been examined by using different screening functions like Hartree (H), Taylor (T) and Sarkar (S). The correlations of our resultsand other data with available experimental values are intensely promising. Also, we conclude that our newly constructed parameter free model potential is capable of explaining the above mentioned electronic transport properties.

Semiconductor interfaces of polycrystalline CdTe thin-film solar cells. Characterization and modification of electronic properties

International Nuclear Information System (INIS)

Fritsche, J.

2003-01-01

In this thesis for the first time the electronic properties of the semiconductor interfaces in polycrystalline CdTe thin-film solar cells, as well as the morphological and electronic properties of the single semiconductor surfaces were systematically characterized by surface-sensitive measuring methods. The morphological surface properties were analyzed by scanning force microscopy. As substrate materials with SnO 2 /ITO covered glass was applied, where the CdS and CdTe layers were deposited. Furthermore the electronic and morphological material properties of differently treated SnO 2 surfaces were characterized. Beside the studies with scanning force microscopy sputtering depth profiles and X-ray photoelectron spectroscopy were measured

Identification of conduction and hot electron property in ZnS, ZnO and SiO2

International Nuclear Information System (INIS)

Huang Jinzhao; Xu Zheng; Zhao Suling; Li Yuan; Yuan Guangcai; Wang Yongsheng; Xu Xurong

2007-01-01

The impact excitation and ionization is the most important process in layered optimization scheme and solid state cathodoluminescence. The conduction property (semiconductor property) of SiO 2 , ZnS and ZnO is studied based on organic/inorganic electroluminescence. The hot electron property (acceleration and multiplication property) of SiO 2 and ZnS is investigated based on the solid state cathodoluminescence. The results show that the SiO 2 has the fine hot electron property and the conduction property is not as good as ZnO and ZnS

Electronic and transport properties of Cobalt-based valence tautomeric molecules and polymers

Science.gov (United States)

Chen, Yifeng; Calzolari, Arrigo; Buongiorno Nardelli, Marco

2011-03-01

The advancement of molecular spintronics requires further understandings of the fundamental electronic structures and transport properties of prototypical spintronics molecules and polymers. Here we present a density functional based theoretical study of the electronic structures of Cobalt-based valence tautomeric molecules Co III (SQ)(Cat)L Co II (SQ)2 L and their polymers, where SQ refers to the semiquinone ligand, and Cat the catecholate ligand, while L is a redox innocent backbone ligand. The conversion from low-spin Co III ground state to high-spin Co II excited state is realized by imposing an on-site potential U on the Co atom and elongating the Co-N bond. Transport properties are subsequently calculated by extracting electronic Wannier functions from these systems and computing the charge transport in the ballistic regime using a Non-Equilibrium Green's Function (NEGF) approach. Our transport results show distinct charge transport properties between low-spin ground state and high-spin excited state, hence suggesting potential spintronics devices from these molecules and polymers such as spin valves.

First-principles investigation on structural and electronic properties of antimonene nanoribbons and nanotubes

Science.gov (United States)

Nagarajan, V.; Chandiramouli, R.

2018-03-01

The electronic properties of antimonene nanotubes and nanoribbons hydrogenated along the zigzag and armchair borders are investigated with the help of density functional theory (DFT) method. The structural stability of antimonene nanostructures is confirmed with the formation energy. The electronic properties of hydrogenated zigzag and armchair antimonene nanostructures are studied in terms of highest occupied molecular orbital (HOMO) & lowest unoccupied molecular orbital (LUMO) gap and density of states (DOS) spectrum. Moreover, due to the influence of buckled orientation, hydrogen passivation and width of antimonene nanostructures, the HOMO-LUMO gap widens in the range of 0.15-0.41 eV. The findings of the present study confirm that the electronic properties of antimonene nanostructures can be tailored with the influence of width, orientation of the edges, passivation with hydrogen and morphology of antimonene nanostructures (nanoribbons, nanotubes), which can be used as chemical sensor and for spintronic devices.

Surface properties and microporosity of polyhydroxybutyrate under scanning electron microscopy

International Nuclear Information System (INIS)

Raouf, A.A.; Samsudin, A.R.; Samian, R.; Akool, K.; Abdullah, N.

2004-01-01

This study was designed to investigate the surface properties especially surface porosity of polyhydroxybutyrate (PHB) using scanning electron microscopy. PHB granules were sprinkled on the double-sided sticky tape attached on a SEM aluminium stub and sputtered with gold (10nm thickness) in a Polaron SC515 Coater, following which the samples were placed into the SEM specimen chamber for viewing and recording. Scanning electron micrographs with different magnification of PHB surface revealed multiple pores with different sizes. (Author)

Fine-tuning of electronic properties in donor-acceptor conjugated polymers based on oligothiophenes

Science.gov (United States)

Imae, Ichiro; Sagawa, Hitoshi; Harima, Yutaka

2018-03-01

A novel series of donor-acceptor conjugated polymers having oligothiophenes with well-defined structures were synthesized and their optical, electrochemical, and photovoltaic properties were investigated. It was found that the absorption bands of polymers were red-shifted with increasing number of ethylenedioxy groups added to each oligothiophene unit and that their band edges reached over 1000 nm. The systematical fine-tuning of the electronic properties was achieved using the chemical structures of oligothiophene units. Photovoltaic cells based on polymer/(6,6)-phenyl C61 butyric acid methyl ester (PC61BM) exhibited power conversion efficiencies in the range from 0.004 to 1.10%, reflecting the electronic properties of the polymers.

Structural and electronic properties of hydrosilylated silicon surfaces

Energy Technology Data Exchange (ETDEWEB)

Baumer, A.

2005-11-15

The structural and electronic properties of alkyl-terminated Si surfaces prepared by thermallyinduced hydrosilylation have been studied in detail in the preceding chapters. Various surfaces have been used for the functionalization ranging from crystalline Si over amorphous hydrogenated Si to nanoscaled materials such as Si nanowires and nanoparticles. In each case, the alkyl-terminated surfaces have been compared to the native oxidized and H-terminated surfaces. (orig.)

Properties of Inconel 625 mesh structures grown by electron beam additive manufacturing

Energy Technology Data Exchange (ETDEWEB)

List, F.A., E-mail: listfaiii@ornl.gov [Oak Ridge National Laboratory, 1 Bethel Valley Rd., Oak Ridge, TN (United States); Dehoff, R.R.; Lowe, L.E. [Oak Ridge National Laboratory, 1 Bethel Valley Rd., Oak Ridge, TN (United States); Sames, W.J. [Texas A and M University, College Station, TX (United States)

2014-10-06

Relationships between electron beam parameters (beam current, beam speed, and beam focus) and physical properties (mass, diameter, elastic modulus, and yield strength) have been investigated for Inconel 625 mesh cubes fabricated using an additive manufacturing technology based on electron beam melting. The elastic modulus and yield strength of the mesh cubes have been systematically varied by approximately a factor of ten by changing the electron beam parameters. Simple models have been used to understand these relationships. Structural anisotropies of the mesh associated with the layered build architecture have been observed and may contribute, along with microstructural anisotropies, to the anisotropic mechanical properties of the mesh. Knowledge of this kind is likely applicable to other metal and alloy systems and is essential to rapidly realize the full potential of this burgeoning technology.

Properties of Inconel 625 mesh structures grown by electron beam additive manufacturing

International Nuclear Information System (INIS)

List, F.A.; Dehoff, R.R.; Lowe, L.E.; Sames, W.J.

2014-01-01

Relationships between electron beam parameters (beam current, beam speed, and beam focus) and physical properties (mass, diameter, elastic modulus, and yield strength) have been investigated for Inconel 625 mesh cubes fabricated using an additive manufacturing technology based on electron beam melting. The elastic modulus and yield strength of the mesh cubes have been systematically varied by approximately a factor of ten by changing the electron beam parameters. Simple models have been used to understand these relationships. Structural anisotropies of the mesh associated with the layered build architecture have been observed and may contribute, along with microstructural anisotropies, to the anisotropic mechanical properties of the mesh. Knowledge of this kind is likely applicable to other metal and alloy systems and is essential to rapidly realize the full potential of this burgeoning technology

Electronic structure properties of UO2 as a Mott insulator

Science.gov (United States)

Sheykhi, Samira; Payami, Mahmoud

2018-06-01

In this work using the density functional theory (DFT), we have studied the structural, electronic and magnetic properties of uranium dioxide with antiferromagnetic 1k-, 2k-, and 3k-order structures. Ordinary approximations in DFT, such as the local density approximation (LDA) or generalized gradient approximation (GGA), usually predict incorrect metallic behaviors for this strongly correlated electron system. Using Hubbard term correction for f-electrons, LDA+U method, as well as using the screened Heyd-Scuseria-Ernzerhof (HSE) hybrid functional for the exchange-correlation (XC), we have obtained the correct ground-state behavior as an insulator, with band gaps in good agreement with experiment.

Outline of irradiation service equipment and properties of its electron beam

Energy Technology Data Exchange (ETDEWEB)

Kagehira, K.; Shakudo, T. [Nuclear Fuel Industries, Ltd., Osaka (Japan)

2002-10-01

Current ethylene oxide sterilization becomes a subject of discussion on the safety for workers' health. On the other hand, demands for sterilization of disposable health care products and food packaging materials are increasing. On this situation, it is progressing to switch to radiation sterilization witch is easy to adapt to requirements of ISO validation, in particular to electron beam sterilization using electron accelerator, which is safer and easier to control. Our company started electron beam treatment service such as pasteurization, disinfestation, and improvement of polymers as well as sterilization, with introducing a high energy and high power electron accelerator. In this paper, basics of e-beam sterilization, outline of the irradiation service plant and the electron accelerator, and the properties of its electron beam are described. (author)

Synthesis and electronic properties of chemically functionalized graphene on metal surfaces

International Nuclear Information System (INIS)

Grüneis, Alexander

2013-01-01

A review on the electronic properties, growth and functionalization of graphene on metals is presented. Starting from the derivation of the electronic properties of an isolated graphene layer using the nearest neighbor tight-binding (TB) approximation for π and σ electrons, the TB model is then extended to third-nearest neighbors and interlayer coupling. The latter is relevant to few-layer graphene and graphite. Next, the conditions under which epitaxial graphene can be obtained by chemical vapor deposition are reviewed with a particular emphasis on the Ni(111) surface. Regarding functionalization, I first discuss the intercalation of monolayer Au into the graphene/Ni(111) interface, which renders graphene quasi-free-standing. The Au intercalated quasi-free-standing graphene is then the basis for chemical functionalization. Functionalization of graphene is classified into covalent, ionic and substitutional functionalization. As archetypical examples for these three possibilities I discuss covalent functionalization by hydrogen, ionic functionalization by alkali metals and substitutional functionalization by nitrogen heteroatoms.

Noncovalent Intermolecular Interactions in Organic Electronic Materials: Implications for the Molecular Packing vs Electronic Properties of Acenes

KAUST Repository

Sutton, Christopher; Risko, Chad; Bredas, Jean-Luc

2015-01-01

Noncovalent intermolecular interactions, which can be tuned through the toolbox of synthetic chemistry, determine not only the molecular packing but also the resulting electronic, optical, and mechanical properties of materials derived from π

Ionic liquids influence on the surface properties of electron beam irradiated wood

Energy Technology Data Exchange (ETDEWEB)

Croitoru, Catalin [“Transilvania” University of Brasov, Product Design and Environment Department, 29 Eroilor Str., 500036, Brasov (Romania); Patachia, Silvia, E-mail: st.patachia@unitbv.ro [“Transilvania” University of Brasov, Product Design and Environment Department, 29 Eroilor Str., 500036, Brasov (Romania); Doroftei, Florica; Parparita, Elena; Vasile, Cornelia [“Petru Poni” Institute of Macromolecular Chemistry, Physical Chemistry of Polymers Department, 41A Gr. Ghica Voda Alley, Iasi (Romania)

2014-09-30

Highlights: • Wood veneers impregnated with three imidazolium-based ionic liquids and irradiated with electron beam were studied by FTIR-ATR, SEM/EDX, AFM, contact angle and image analysis. • ILs preserve the surface properties of the wood (surface energy, roughness, color) upon irradiation, in comparison with the reference wood, but the surface composition is changed by treatment with IL-s, mainly with 1-butyl-3-methylimidazolium tetrafluoroborate. • Under electron beam irradiation covalent bonding of the imidazolium moiety to wood determines a higher resistance to water penetration and spreading on the surface. - Abstract: In this paper, the influence of three imidazolium-based ionic liquids (1-butyl-3-methylimidazolium tetrafluoroborate, 1-butyl-3-methylimidazolium hexafluorophosphate and 1-hexyl-3-methylimidazolium chloride) on the structure and surface properties of sycamore maple (Acer pseudoplatanus) veneers submitted to electron beam irradiation with a dose of 50 kGy has been studied by using Fourier transform infrared spectroscopy, as well as image, scanning electron microscopy/SEM/EDX, atomic force microscopy and contact angle analysis. The experimental results have proven that the studied ionic liquids determine a better preservation of the structural features of wood (cellulose crystallinity index and lignin concentration on the surface) as well as some of surface properties such as surface energy, roughness, color upon irradiation with electron beam, in comparison with the reference wood, but surface composition is changed by treatment with imidazolium-based ionic liquids mainly with 1-butyl-3-methylimidazolium tetrafluoroborate. Also, under electron beam irradiation covalent bonding of the imidazolium moiety to wood determines a higher resistance to water penetration and spreading on the surface.

Structural and optical properties of electron beam evaporated CdSe ...

Indian Academy of Sciences (India)

electronic applications such as photo detection or solar energy conversion, due to its optical and electrical properties, as well as its good chemical and mechanical stability. In order to explore the possibility of using this in optoelectronics, ...

Rheological and mechanical properties of polyamide 6 modified by electron-beam initiated mediation process

International Nuclear Information System (INIS)

Shin, Boo Young; Kim, Jae Hong

2015-01-01

Polyamide (PA6) has been modified by electron-beam initiated mediator process to improve drawbacks of PA6. Glycidyl methacrylate (GMA) was chosen as a reactive mediator for modification process of PA6. The mixture of the PA6 and GMA was prepared by using a twin-screw extruder, and then the mixture was exposed to electron-beam irradiation at various doses at room temperature. The modified PA6 were characterized by observing rheological and mechanical properties and compared virgin PA6. Thermal properties, water absorption, and gel fraction were also investigated. Tight gel was not found even when PA6 was irradiated at 200 kGy. Complex viscosity and storage modulus of PA6 were remarkably increased by electron-beam irradiation with medium of GMA. Maximum increase in complex viscosity was 75 times higher than virgin PA6 at 0.1 rad/s when it was irradiated at 200 kGy with the GMA. Mechanical properties were also improved without scarifying of processability. The reaction mechanisms for the mediation process with the reactive mediator of GMA were estimated to elucidate the cause of significantly enhanced rheological and mechanical properties without loss of thermoplasticity. - Highlights: • PA6 was modified by the electron-beam initiated mediation process. • Maximum increase in complex viscosity of modified PA6 was 75 times higher than virgin PA6 at 0.1 rad/s. • Mechanical properties were improved without scarifying of processability. • The GMA as a mediator played a key role in the electron-beam initiated mediation process

Interplay of electronic and geometry shell effects in properties of neutral and charged Sr clusters

DEFF Research Database (Denmark)

Lyalin, Andrey; Solov'yov, Ilia; Solov'yov, Andrey V.

2007-01-01

that the size evolution of structural and electronic properties of strontium clusters is governed by an interplay of the electronic and geometry shell closures. Influence of the electronic shell effects on structural rearrangements can lead to violation of the icosahedral growth motif of strontium clusters......The optimized structure and electronic properties of neutral, singly, and doubly charged strontium clusters have been investigated using ab initio theoretical methods based on density-functional theory. We have systematically calculated the optimized geometries of neutral, singly, and doubly...... charged strontium clusters consisting of up to 14 atoms, average bonding distances, electronic shell closures, binding energies per atom, the gap between the highest occupied and the lowest unoccupied molecular orbitals, and spectra of the density of electronic states (DOS). It is demonstrated...

Hydration effects on the electronic properties of eumelanin building blocks

International Nuclear Information System (INIS)

Assis Oliveira, Leonardo Bruno; Fonseca, Tertius L.; Costa Cabral, Benedito J.; Coutinho, Kaline; Canuto, Sylvio

2016-01-01

Theoretical results for the electronic properties of eumelanin building blocks in the gas phase and water are presented. The building blocks presently investigated include the monomeric species DHI (5,6-dihydroxyindole) or hydroquinone (HQ), DHICA (5,6-dihydroxyindole-2-carboxylic acid), indolequinone (IQ), quinone methide (MQ), two covalently bonded dimers [HM ≡ HQ + MQ and IM ≡ IQ + MQ], and two tetramers [HMIM ≡ HQ + IM, IMIM ≡ IM + IM]. The electronic properties in water were determined by carrying out sequential Monte Carlo/time dependent density functional theory calculations. The results illustrate the role played by hydrogen bonding and electrostatic interactions in the electronic properties of eumelanin building blocks in a polar environment. In water, the dipole moments of monomeric species are significantly increased ([54–79]%) relative to their gas phase values. Recently, it has been proposed that the observed enhancement of the higher-energy absorption intensity in eumelanin can be explained by excitonic coupling among eumelanin protomolecules [C.-T. Chen et al., Nat. Commun. 5, 3859 (2014)]. Here, we are providing evidence that for DHICA, IQ, and HMIM, the electronic absorption toward the higher-energy end of the spectrum ([180–220] nm) is enhanced by long-range Coulombic interactions with the water environment. It was verified that by superposing the absorption spectra of different eumelanin building blocks corresponding to the monomers, dimers, and tetramers in liquid water, the behaviour of the experimental spectrum, which is characterised by a nearly monotonic decay from the ultraviolet to the infrared, is qualitatively reproduced. This result is in keeping with a “chemical disorder model,” where the broadband absorption of eumelanin pigments is determined by the superposition of the spectra associated with the monomeric and oligomeric building blocks.

Hydration effects on the electronic properties of eumelanin building blocks

Energy Technology Data Exchange (ETDEWEB)

Assis Oliveira, Leonardo Bruno [Instituto de Física da Universidade Federal de Goiás, 74690-900 Goiânia, GO (Brazil); Departamento de Física - CEPAE, Universidade Federal de Goiás, 74690-900 Goiânia, GO (Brazil); Escola de Ciências Exatas e da Computação, Pontifícia Universidade Católica de Goiás, 74605-010 Goiânia, GO (Brazil); Fonseca, Tertius L. [Instituto de Física da Universidade Federal de Goiás, 74690-900 Goiânia, GO (Brazil); Costa Cabral, Benedito J., E-mail: ben@cii.fc.ul.pt [Grupo de Física Matemática da Universidade de Lisboa and Departamento de Química e Bioquímica, Faculdade de Ciências, Universidade de Lisboa, 1749-016 Lisboa (Portugal); Coutinho, Kaline; Canuto, Sylvio [Instituto de Física da Universidade de São Paulo, CP 66318, 05314-970 São Paulo, SP (Brazil)

2016-08-28

Theoretical results for the electronic properties of eumelanin building blocks in the gas phase and water are presented. The building blocks presently investigated include the monomeric species DHI (5,6-dihydroxyindole) or hydroquinone (HQ), DHICA (5,6-dihydroxyindole-2-carboxylic acid), indolequinone (IQ), quinone methide (MQ), two covalently bonded dimers [HM ≡ HQ + MQ and IM ≡ IQ + MQ], and two tetramers [HMIM ≡ HQ + IM, IMIM ≡ IM + IM]. The electronic properties in water were determined by carrying out sequential Monte Carlo/time dependent density functional theory calculations. The results illustrate the role played by hydrogen bonding and electrostatic interactions in the electronic properties of eumelanin building blocks in a polar environment. In water, the dipole moments of monomeric species are significantly increased ([54–79]%) relative to their gas phase values. Recently, it has been proposed that the observed enhancement of the higher-energy absorption intensity in eumelanin can be explained by excitonic coupling among eumelanin protomolecules [C.-T. Chen et al., Nat. Commun. 5, 3859 (2014)]. Here, we are providing evidence that for DHICA, IQ, and HMIM, the electronic absorption toward the higher-energy end of the spectrum ([180–220] nm) is enhanced by long-range Coulombic interactions with the water environment. It was verified that by superposing the absorption spectra of different eumelanin building blocks corresponding to the monomers, dimers, and tetramers in liquid water, the behaviour of the experimental spectrum, which is characterised by a nearly monotonic decay from the ultraviolet to the infrared, is qualitatively reproduced. This result is in keeping with a “chemical disorder model,” where the broadband absorption of eumelanin pigments is determined by the superposition of the spectra associated with the monomeric and oligomeric building blocks.

Electronic properties of iron impurity in hcp metals from Moessbauer studies

International Nuclear Information System (INIS)

Janot, C.; Delcroix, P.

1975-01-01

Moessbauer spectroscopy was used in quantitative investigating the electronic properties of iron impurities in hexagonal close-packed metals. Beryllium of the highest commercially obtainable purity containing about 300 ppm residual impurities was used as a host element. Experimental evidence is given for the existence of localized electronic states which have non-spherical distribution and obviously contribute especially to the electric field gradient. Iron impurity seems to retain the same electronic behaviour as long as the host hcp metal is a normal one (Mg, Cd, Zn), but the localized electronic states seem to disappear when the host is a transition hcp metal (Co, Ti, Sc, Zr, etc.). (Z.S.)

Study of optical and electronic properties of nickel from reflection electron energy loss spectra

Science.gov (United States)

Xu, H.; Yang, L. H.; Da, B.; Tóth, J.; Tőkési, K.; Ding, Z. J.

2017-09-01

We use the classical Monte Carlo transport model of electrons moving near the surface and inside solids to reproduce the measured reflection electron energy-loss spectroscopy (REELS) spectra. With the combination of the classical transport model and the Markov chain Monte Carlo (MCMC) sampling of oscillator parameters the so-called reverse Monte Carlo (RMC) method was developed, and used to obtain optical constants of Ni in this work. A systematic study of the electronic and optical properties of Ni has been performed in an energy loss range of 0-200 eV from the measured REELS spectra at primary energies of 1000 eV, 2000 eV and 3000 eV. The reliability of our method was tested by comparing our results with the previous data. Moreover, the accuracy of our optical data has been confirmed by applying oscillator strength-sum rule and perfect-screening-sum rule.

Spinel ferrite nanocrystals embedded inside ZnO: magnetic, electronic andmagneto-transport properties

Energy Technology Data Exchange (ETDEWEB)

Zhou, Shengqiang; Potzger, K.; Xu, Qingyu; Kuepper, K.; Talut, G.; Marko, D.; Mucklich, A.; Helm, M.; Fassbender, J.; Arenholz, E.; Schmidt, H.

2009-08-21

In this paper we show that spinel ferrite nanocrystals (NiFe{sub 2}O{sub 4}, and CoFe{sub 2}O{sub 4}) can be texturally embedded inside a ZnO matrix by ion implantation and post-annealing. The two kinds of ferrites show different magnetic properties, e.g. coercivity and magnetization. Anomalous Hall effect and positive magnetoresistance have been observed. Our study suggests a ferrimagnet/semiconductor hybrid system for potential applications in magneto-electronics. This hybrid system can be tuned by selecting different transition metal ions (from Mn to Zn) to obtain various magnetic and electronic properties.

Novel spin-electronic properties of BC7 sheets induced by strain

International Nuclear Information System (INIS)

Xu, Lei; Dai, ZhenHong; Sui, PengFei; Sun, YuMing; Wang, WeiTian

2014-01-01

Based on first-principles calculations, the authors have investigated the electronic and magnetic properties of BC 7 sheets with different planar strains. It is found that metal–semiconductor transition appears at the biaxial strain of 15.5%, and the sheets are characteristic of spin-polarized semiconductor with a zero band-gap. The band-gap rapidly increases with strain, and reaches a maximum value of 0.60 eV at the strain of 20%. Subsequently, the band-gap decreases until the strain reaches up to 22% and shows a semiconductor-half metal transformation. It will further present metal properties until the strain is up to the maximum value of 35%. The magnetic moments also have some changes induced by biaxial strain. The numerical analysis shows that the two-dimensional distortions have great influences on the magnetic moments. The novel spin-electronic properties make BC 7 sheets have potential applications in future spintronic nanodevices

Properties of magnetized Coulomb crystals of ions with polarizable electron background

Science.gov (United States)

Kozhberov, A. A.

2018-06-01

We have studied phonon and thermodynamic properties of a body-centered cubic (bcc) Coulomb crystal of ions with weakly polarized electron background in a uniform magnetic field B. At B = 0, the difference between phonon moments calculated using the Thomas-Fermi (TF) and random phase approximations is always less than 1% and for description of phonon properties of a crystal, TF formalism was used. This formalism was successfully applied to investigate thermodynamic properties of magnetized Coulomb crystals. It was shown that the influence of the polarization of the electron background is significant only at κ TF a > 0.1 and T ≪ T p ( 1 + h2 ) - 1 / 2 , where κTF is the Thomas-Fermi wavenumber, a is the ion sphere radius, T p ≡ ℏ ω p is the ion plasma temperature, h ≡ ω B / ω p , ωB is the ion cyclotron frequency, and ωp is the ion plasma frequency.

First principles electronic and thermal properties of some AlRE intermetallics

Science.gov (United States)

Srivastava, Vipul; Sanyal, Sankar P.; Rajagopalan, M.

2008-10-01

A study on structural and electronic properties of non-magnetic cubic B 2-type AlRE (RE=Sc, Y, La, Ce, Pr and Lu) intermetallics has been done theoretically. The self-consistent tight binding linear muffin tin orbital method is used to describe the electronic properties of these intermetallics at ambient and at high pressure. These compounds show metallic behavior under ambient conditions. The variation of density of states under compression indicates some possibility of structural phase transformation in AlLa, AlCe and AlPr. Thermal properties like Debye temperature and Grüneisen constant are calculated at T=0 K and at ambient pressure within the Debye-Grüneisen model and compared with the others’ theoretical results. Our results are in good agreement. We have also performed a pressure-induced variation of Debye temperature and have found a decrease in Debye temperature around 40 kbar in AlRE (RE=La, Ce, Pr) intermetallics.

First principles electronic and thermal properties of some AlRE intermetallics

Energy Technology Data Exchange (ETDEWEB)

Srivastava, Vipul [Department of Physics, Barkatullah University, Hoshangabad Road, Bhopal, Madhya Pradesh 462 026 (India)], E-mail: vips73@yahoo.com; Sanyal, Sankar P. [Department of Physics, Barkatullah University, Hoshangabad Road, Bhopal, Madhya Pradesh 462 026 (India); Rajagopalan, M. [Department of Physics, Anna University, Chennai-600 025 (India)

2008-10-01

A study on structural and electronic properties of non-magnetic cubic B{sub 2}-type AlRE (RE=Sc, Y, La, Ce, Pr and Lu) intermetallics has been done theoretically. The self-consistent tight binding linear muffin tin orbital method is used to describe the electronic properties of these intermetallics at ambient and at high pressure. These compounds show metallic behavior under ambient conditions. The variation of density of states under compression indicates some possibility of structural phase transformation in AlLa, AlCe and AlPr. Thermal properties like Debye temperature and Grueneisen constant are calculated at T=0 K and at ambient pressure within the Debye-Grueneisen model and compared with the others' theoretical results. Our results are in good agreement. We have also performed a pressure-induced variation of Debye temperature and have found a decrease in Debye temperature around 40 kbar in AlRE (RE=La, Ce, Pr) intermetallics.

First principles electronic and thermal properties of some AlRE intermetallics

International Nuclear Information System (INIS)

Srivastava, Vipul; Sanyal, Sankar P.; Rajagopalan, M.

2008-01-01

A study on structural and electronic properties of non-magnetic cubic B 2 -type AlRE (RE=Sc, Y, La, Ce, Pr and Lu) intermetallics has been done theoretically. The self-consistent tight binding linear muffin tin orbital method is used to describe the electronic properties of these intermetallics at ambient and at high pressure. These compounds show metallic behavior under ambient conditions. The variation of density of states under compression indicates some possibility of structural phase transformation in AlLa, AlCe and AlPr. Thermal properties like Debye temperature and Grueneisen constant are calculated at T=0 K and at ambient pressure within the Debye-Grueneisen model and compared with the others' theoretical results. Our results are in good agreement. We have also performed a pressure-induced variation of Debye temperature and have found a decrease in Debye temperature around 40 kbar in AlRE (RE=La, Ce, Pr) intermetallics

A biosensor for hydrogen peroxide detection based on electronic properties of carbon nanotubes

Science.gov (United States)

Majidi, Roya

2013-01-01

Density functional theory has been used to study the effect of hydrogen peroxide on the electronic properties of single walled carbon nanotubes. The metallic and semiconducting carbon nanotubes have been considered in the presence of different number of hydrogen peroxide. The results indicate that hydrogen peroxide has no significant effect on the metallic nanotube and these nanotubes remain to be metallic. In contrast, the electronic properties of the semiconducting nanotubes are so sensitive to hydrogen peroxide. The energy band gap of these nanotubes is decreased by increasing the number of hydrogen peroxide. The electronic sensivity of the carbon nanotubes to hydrogen peroxide opens new insights into developing biosensors based on the single walled carbon nanotubes.

Effect of doping on electronic properties of double-walled carbon and boron nitride hetero-nanotubes

International Nuclear Information System (INIS)

Majidi, R.; Ghafoori Tabrizi, K.; Jalili, S.

2009-01-01

The effect of boron nitride (BN) doping on electronic properties of armchair double-walled carbon and hetero-nanotubes is studied using ab initio molecular dynamics method. The armchair double-walled hetero-nanotubes are predicted to be semiconductor and their electronic structures depend strongly on the electronic properties of the single-walled carbon nanotube. It is found that electronic structures of BN-doped double-walled hetero-nanotubes are intermediate between those of double-walled boron nitride nanotubes and double-walled carbon and boron nitride hetero-nanotubes. Increasing the amount of doping leads to a stronger intertube interaction and also increases the energy gap.

Effect of doping on electronic properties of double-walled carbon and boron nitride hetero-nanotubes

Energy Technology Data Exchange (ETDEWEB)

Majidi, R. [Department of Physics, Shahid Beheshti University, Evin, Tehran 19839-63113 (Iran, Islamic Republic of); Ghafoori Tabrizi, K., E-mail: K-TABRIZI@sbu.ac.i [Department of Physics, Shahid Beheshti University, Evin, Tehran 19839-63113 (Iran, Islamic Republic of); Jalili, S. [Department of Chemistry, K.N. Toosi University of Technology, Tehran 16315-1618 (Iran, Islamic Republic of)

2009-11-01

The effect of boron nitride (BN) doping on electronic properties of armchair double-walled carbon and hetero-nanotubes is studied using ab initio molecular dynamics method. The armchair double-walled hetero-nanotubes are predicted to be semiconductor and their electronic structures depend strongly on the electronic properties of the single-walled carbon nanotube. It is found that electronic structures of BN-doped double-walled hetero-nanotubes are intermediate between those of double-walled boron nitride nanotubes and double-walled carbon and boron nitride hetero-nanotubes. Increasing the amount of doping leads to a stronger intertube interaction and also increases the energy gap.

Tailoring the Electronic and Magnetic Properties of Two-Dimensional Silicon Carbide Sheets and Ribbons by Fluorination

KAUST Repository

Shi, Zhiming

2016-07-12

Fluorination has been instrumental for tuning the properties of several two-dimensional (2D) materials, including graphene, h-BN, and MoS2. However, its potential application has not yet been explored in 2D silicon carbide (SiC), a promising material for nanoelectronic devices. We investigate the structural, electronic, and magnetic properties of fully and partially fluorinated 2D SiC sheets and nanoribbons by means of density functional theory combined with cluster expansion calculations. We find that fully fluorinated 2D SiC exhibits chair configurations and a nonmagnetic semiconducting behavior. Fluorination is shown to be an efficient approach for tuning the band gap. Four ground states of partially fluorinated SiC, SiCF2x with x = 0.0625, 0.25, 0.5, 0.75, are obtained by cluster expansion calculations. All of them exhibit nanoroad patterns, with the x = 0.5 structure identified as the most stable one. The x = 0.0625 structure is a nonmagnetic metal, while the other three are all ferromagnetic half-metals, whose properties are not affected by the edge states. We propose an effective approach for modulating the electronic and magnetic behavior of 2D SiC, paving the way to applications of SiC nanostructures in integrated multifunctional and spintronic nanodevices. © 2016 American Chemical Society.

Tailoring the Electronic and Magnetic Properties of Two-Dimensional Silicon Carbide Sheets and Ribbons by Fluorination

KAUST Repository

Shi, Zhiming; Kutana, Alex; Yu, Guangtao; Chen, Wei; Yakobson, Boris I.; Schwingenschlö gl, Udo; Huang, Xuri

2016-01-01

Fluorination has been instrumental for tuning the properties of several two-dimensional (2D) materials, including graphene, h-BN, and MoS2. However, its potential application has not yet been explored in 2D silicon carbide (SiC), a promising material for nanoelectronic devices. We investigate the structural, electronic, and magnetic properties of fully and partially fluorinated 2D SiC sheets and nanoribbons by means of density functional theory combined with cluster expansion calculations. We find that fully fluorinated 2D SiC exhibits chair configurations and a nonmagnetic semiconducting behavior. Fluorination is shown to be an efficient approach for tuning the band gap. Four ground states of partially fluorinated SiC, SiCF2x with x = 0.0625, 0.25, 0.5, 0.75, are obtained by cluster expansion calculations. All of them exhibit nanoroad patterns, with the x = 0.5 structure identified as the most stable one. The x = 0.0625 structure is a nonmagnetic metal, while the other three are all ferromagnetic half-metals, whose properties are not affected by the edge states. We propose an effective approach for modulating the electronic and magnetic behavior of 2D SiC, paving the way to applications of SiC nanostructures in integrated multifunctional and spintronic nanodevices. © 2016 American Chemical Society.

Electronic, phononic, and thermoelectric properties of graphyne sheets

International Nuclear Information System (INIS)

Sevinçli, Hâldun; Sevik, Cem

2014-01-01

Electron, phonon, and thermoelectric transport properties of α-, β-, γ-, and 6,6,12-graphyne sheets are compared and contrasted with those of graphene. α-, β-, and 6,6,12-graphynes, with direction dependent Dirac dispersions, have higher electronic transmittance than graphene. γ-graphyne also attains better electrical conduction than graphene except at its band gap. Vibrationally, graphene conducts heat much more efficiently than graphynes, a behavior beyond an atomic density differences explanation. Seebeck coefficients of the considered Dirac materials are similar but thermoelectric power factors decrease with increasing effective speeds of light. γ-graphyne yields the highest thermoelectric efficiency with a thermoelectric figure of merit as high as ZT = 0.45, almost an order of magnitude higher than that of graphene

Realization of a universal patient identifier for electronic medical records through biometric technology.

Science.gov (United States)

Leonard, D C; Pons, Alexander P; Asfour, Shihab S

2009-07-01

The technology exists for the migration of healthcare data from its archaic paper-based system to an electronic one, and, once in digital form, to be transported anywhere in the world in a matter of seconds. The advent of universally accessible healthcare data has benefited all participants, but one of the outstanding problems that must be addressed is how the creation of a standardized nationwide electronic healthcare record system in the United States would uniquely identify and match a composite of an individual's recorded healthcare information to an identified individual patients out of approximately 300 million people to a 1:1 match. To date, a few solutions to this problem have been proposed that are limited in their effectiveness. We propose the use of biometric technology within our fingerprint, iris, retina scan, and DNA (FIRD) framework, which is a multiphase system whose primary phase is a multilayer consisting of these four types of biometric identifiers: 1) fingerprint; 2) iris; 3) retina scan; and 4) DNA. In addition, it also consists of additional phases of integration, consolidation, and data discrepancy functions to solve the unique association of a patient to their medical data distinctively. This would allow a patient to have real-time access to all of their recorded healthcare information electronically whenever it is necessary, securely with minimal effort, greater effectiveness, and ease.

Humidity effects on the electronic transport properties in carbon based nanoscale device

International Nuclear Information System (INIS)

He, Jun; Chen, Ke-Qiu

2012-01-01

By applying nonequilibrium Green's functions in combination with the density functional theory, we investigate the effect of humidity on the electronic transport properties in carbon based nanoscale device. The results show that different humidity may form varied localized potential barrier, which is a very important factor to affect the stability of electronic transport in the nanoscale system. A mechanism for the humidity effect is suggested. -- Highlights: ► Electronic transport in carbon based nanoscale device. ► Humidity affects the stability of electronic transport. ► Different humidity may form varied localized potential barrier.

Electronic and magnetic properties of Mn{sub 12} single-molecule magnets on the Au(111) surface

Energy Technology Data Exchange (ETDEWEB)

Voss, Soenke; Burgert, Michael; Fonin, Mikhail; Groth, Ulrich; Ruediger, Ulrich [Universitaet Konstanz (Germany); Michaelis, Christian; Brihuega, Ivan; Kern, Klaus [Max-Planck-Institut fuer Festkoerperforschung, Stuttgart (Germany); Dedkov, Yury S. [Institut fuer Festkoerperphysik, Technische Universitaet Dresden (Germany)

2008-07-01

The paramount interest in single-molecule magnets (SMMs) like Mn{sub 12}-acetate and its derivatives was inspired by numerous experimental and theoretical insights indicating the feasibility of addressing quantum effects of magnetism on a molecular scale. Due to its relatively high blocking temperature ({proportional_to}3 K) combined with the ability to identify well-defined spin states, Mn{sub 12} still remains the most favoured SMM possibly allowing the detection of magnetic fingerprints in transport properties of a single molecule. In this work, the electronic properties of Mn{sub 12} molecules chemically grafted on Au(111) surfaces have been studied by means of low temperature as well as room temperature scanning tunneling microscopy and spectroscopy (STS), X-ray absorption spectroscopy and photoelectron spectroscopy. The results revealed signatures from most probably intact Mn{sub 12} molecules while STS measurements in magnetic fields indicate the possibility to identify magnetic fingerprints in scanning tunneling spectra. The results will be discussed with respect to previous attempts to perform transport measurements on Mn{sub 12} SMMs.

A computational study on the electronic and nonlinear optical properties of graphyne subunit

Energy Technology Data Exchange (ETDEWEB)

Bahat, Mehmet, E-mail: bahat@gazi.edu.tr; Güney, Merve Nurhan, E-mail: merveng87@gmail.com; Özbay, Akif, E-mail: aozbay@gazi.edu.tr [Department of Physics, Gazi University, Ankara, 06500 (Turkey)

2016-03-25

After discovery of graphene, it has been considered as basic material for the future nanoelectronic devices. Graphyne is a two- dimensional carbon allotropes as graphene which expected that its electronic properties is potentialy superior to graphene. The compound C{sub 24}H{sub 12} (tribenzocyclyne; TBC) is a substructure of graphyne. The electronic, and nonlinear optical properties of the C{sub 24}H{sub 12} and its some fluoro derivatives were calculated. The calculated properties are electric dipole moment, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energies, polarizability and first hyperpolarizability. All calculations were performed at the B3LYP/6-31+G(d,p) level.

Strain, stabilities and electronic properties of hexagonal BN bilayers

Science.gov (United States)

Fujimoto, Yoshitaka; Saito, Susumu

Hexagonal boron nitride (h-BN) atomic layers have been regarded as fascinating materials both scientifically and technologically due to the sizable band gap. This sizable band-gap nature of the h-BN atomic layers would provide not only new physical properties but also novel nano- and/or opto-electronics applications. Here, we study the first-principles density-functional study that clarifies the biaxial strain effects on the energetics and the electronic properties of h-BN bilayers. We show that the band gaps of the h-BN bilayers are tunable by applying strains. Furthermore, we show that the biaxial strains can produce a transition from indirect to direct band gaps of the h-BN bilayer. We also discuss that both AA and AB stacking patterns of h-BN bilayer become feasible structures because h-BN bilayers possess two different directions in the stacking patterns. Supported by MEXT Elements Strategy Initiative to Form Core Research Center through Tokodai Institute for Element Strategy, JSPS KAKENHI Grant Numbers JP26390062 and JP25107005.

Electronic and Optical Properties of Two-Dimensional GaN from First-Principles.

Science.gov (United States)

Sanders, Nocona; Bayerl, Dylan; Shi, Guangsha; Mengle, Kelsey A; Kioupakis, Emmanouil

2017-12-13

Gallium nitride (GaN) is an important commercial semiconductor for solid-state lighting applications. Atomically thin GaN, a recently synthesized two-dimensional material, is of particular interest because the extreme quantum confinement enables additional control of its light-emitting properties. We performed first-principles calculations based on density functional and many-body perturbation theory to investigate the electronic, optical, and excitonic properties of monolayer and bilayer two-dimensional (2D) GaN as a function of strain. Our results demonstrate that light emission from monolayer 2D GaN is blueshifted into the deep ultraviolet range, which is promising for sterilization and water-purification applications. Light emission from bilayer 2D GaN occurs at a similar wavelength to its bulk counterpart due to the cancellation of the effect of quantum confinement on the optical gap by the quantum-confined Stark shift. Polarized light emission at room temperature is possible via uniaxial in-plane strain, which is desirable for energy-efficient display applications. We compare the electronic and optical properties of freestanding two-dimensional GaN to atomically thin GaN wells embedded within AlN barriers in order to understand how the functional properties are influenced by the presence of barriers. Our results provide microscopic understanding of the electronic and optical characteristics of GaN at the few-layer regime.

Origin of electronic properties of PbGa2Se4 crystal: Experimental and theoretical investigations

International Nuclear Information System (INIS)

Babuka, T.; Kityk, I.V.; Parasyuk, O.V.; Myronchuk, G.; Khyzhun, O.Y.; Fedorchuk, A.O.; Makowska-Janusik, M.

2015-01-01

Graphical abstract: In the presented work the structural and electronic properties of the PbGa 2 Se 4 single crystal were investigated experimentally as well as theoretically. The XPS spectra, Urbach’s rule and steepness parameters of PbGa 2 Se 4 single crystal have been investigated for the first time. The quantum chemical calculations were also never performed before for the studied structure. The theoretically obtained data help to explain the properties of material. - Highlights: • Urbach’s rule and steepness parameters for PbGa 2 Se 4 crystals explored for the first time. • Non-reactivity of the PbGa 2 Se 4 surface was established by XPS. • DFT approach shows its efficiency to describe electronic properties of PbGa 2 Se 4 . • Electronic parameters are affected by existence of electron–phonon interaction. - Abstract: The PbGa 2 Se 4 crystal is a promising material for optoelectronic applications. It is caused by coexistence of the large polarized Pb cations and a huge contribution of anharmonic phonon subsystem caused by chalcogenide anions. In the present work the electronic and optical properties of the mentioned material were studied theoretically as well as experimentally by optical and X-ray photoelectron spectroscopy methods. The DFT approach has been used for the quantum chemical electronic properties calculations. Urbach rule and steepness parameters of the PbGa 2 Se 4 crystal have been evaluated for the first time. These parameters and Urbach energies increase with increasing temperature of the samples that is typical for the semiconducting materials. The XPS measurements of the investigated crystal reveal that all the spectral features are originated from core-level states of the constituent elements. Simultaneously these results also confirm non-reactivity of the PbGa 2 Se 4 surface. However, the titled single crystal possesses a number of intrinsic structural defects and vacancies thereby affecting its electronic properties. The

Ab-initio investigations of the electronic properties of bulk wurtzite Beryllia and its derived nanofilms

International Nuclear Information System (INIS)

Goumri-Said, Souraya; Kanoun, Mohammed Benali

2010-01-01

In this Letter we investigate the electronic properties of the bulk and the nanofilm BeO in wurtzite structure. We performed a first-principles pseudo-potential method within the generalized gradient approximation. We will give more importance to the changes in band structure and density of states between the bulk structure and its derived nanofilms. The bonding characterization will be investigated via the analysis Mulliken population and charge density contours. It is found that the nanofilm retains the same properties as its bulk structure with slight changes in electronic properties and band structure which may offer some unusual transport properties.

Properties of Commercial PVC Films with Respect to Electron Dosimetry

DEFF Research Database (Denmark)

Miller, Arne; Liqing, Xie

The properties of three commercially available polyvinyl chloride (PVC) film supplies and one made without additives were tested with respect to their application as routine dose monitors at electron accelerators. Dose fractionation was found to increase the response and the post-irradiation heat...

Morphology and electronic properties of the pentacene on cobalt interface

NARCIS (Netherlands)

Tiba, M. V.; Koopmans, B.; Jonkman, Harry; de Jonge, W.J.M.

2006-01-01

In this paper, we report the structural and electronic properties of pentacene thin films grown on a polycrystalline Co film using atomic force microscopy and ultraviolet photoemission spectroscopy (UPS), respectively. Investigation of this type of interface is of importance for the engineering of

A computational study of the electronic properties of one-dimensional armchair phosphorene nanotubes

Energy Technology Data Exchange (ETDEWEB)

Yu, Sheng; Zhu, Hao; Eshun, Kwesi; Arab, Abbas; Badwan, Ahmad; Li, Qiliang [Department of Electrical and Computer Engineering, George Mason University, Fairfax, Virginia 22033 (United States)

2015-10-28

We have performed a comprehensive first-principle computational study of the electronic properties of one-dimensional phosphorene nanotubes (PNTs), and the strain effect on the mechanical and electrical properties of PNTs, including the elastic modulus, energy bandstructure, and carrier effective mass. The study has demonstrated that the armchair PNTs have semiconducting properties along the axial direction and the carrier mobility can be significantly improved by compressive strain. The hole mobility increases from 40.7 cm{sup 2}/V s to 197.0 cm{sup 2}/V s as the compressive strain increases to −5% at room temperature. The investigations of size effect on armchair PNTs indicated that the conductance increases significantly as the increasing diameter. Overall, this study indicated that the PNTs have very attractive electronic properties for future application in nanomaterials and devices.

Electron-Cyclotron Waves

NARCIS (Netherlands)

Westerhof, E.

1994-01-01

The essential elements of the theory of electron cyclotron waves are reviewed, The two main electro-magnetic modes of propagation are identified and their dispersion and absorption properties are discussed. The importance of the use of the relativistic resonance condition is stressed.

Theoretical study of electronic and dynamic properties of simple metal clusters in jellium model

International Nuclear Information System (INIS)

El-Amine Madjet, M.

1994-01-01

We have studied the electronic properties of alkali-metal clusters in various theoretical approximations and in the framework of the spherical jellium model. We have investigated the ground state properties of alkali clusters both in the LDA (local density approximation) and in HF (Hartree-Fock) theory. We have compared the LDA predictions of the ground state properties to predictions obtained within the HF theory. Such a comparison permitted us to check the validity of the local density functional theory in describing the ground state of a finite fermion system. For the study of collective dipolar excitations in clusters, we have considered an electromagnetic excitation. We have investigated the collective modes in the following approximations: random phase approximation (RPA), time-dependent local-density approximation (TDLDA) and the sum-rules approach. An assessment of the approximation for the continuum state within the RPA is made by comparing with TDLDA calculations for the static and dynamic electronic properties. The comparative study that we have done on the exchange-correlation effects on the electronic and optical properties have shown that the discrepancies with measured data are due mostly to the jellium approximation for the ionic background. (author). 69 refs., 30 figs., 18 tabs

Structural, electronic and elastic properties of heavy fermion YbRh2 Laves phase compound

Science.gov (United States)

Pawar, Harsha; Shugani, Mani; Aynyas, Mahendra; Sanyal, Sankar P.

2018-05-01

The structural, electronic and elastic properties of YbRh2 Laves phase intermetallic compound which crystallize in cubic (MgCu2-type) structure have been investigated using ab-initio full potential linearized augmented plane wave (FP- LAPW) method with LDA and LDA+U approximation. The calculated ground state properties such as lattice parameter (a0), bulk modulus (B) and its pressure derivative (B') are in good agreement with available experimental and theoretical data. The electronic properties are analyzed from band structures and density of states. Elastic constants are predicted first time for this compound which obeys the stability criteria for cubic system.

Electronic and Optical Properties of Aluminum Oxide Before and After Surface Reduction by Ar+ Bombardment

Directory of Open Access Journals (Sweden)

D. Tahir

2014-08-01

Full Text Available The electronic and optical properties of a-Al2O3 after induced by 3-keV Ar+ sputtering have been studied quantitatively by use of reflection electron energy loss spectroscopy (REELS spectra. The band gap values of a-Al2O3 was determined from the onset values of the energy loss spectrum to the background level of REELS spectra as a function of time Ar+ bombardment. The bandgap changes from 8.4 eV before sputtering to 6.2 eV after 4 minutes of sputtering.The optical properties of α-Al2O3 thin films have been determined by comparing the experimental cross section obtained from reflection electron energy loss spectroscopy with the theoretical inelastic scattering cross section, deduced from the simulated energy loss function (ELF by using QUEELS-ε(k-REELS software. The peak assignments are based on ELF and compared with reported data on the electronic structure of α-Al2O3 obtained using different techniques. The results demonstrate that the electronic and optical properties before and after surface reduction will provide further understanding in the fundamental properties of α-Al2O3 which will be useful in the design, modeling and analysis of devices applications performance.

Passivating ligand and solvent contribution to the electronics properties of semiconductor nanocrystals

Energy Technology Data Exchange (ETDEWEB)

Tretiak, Sergei [Los Alamos National Laboratory; Crotty, Angela [Los Alamos National Laboratory; Fischer, Sean [Los Alamos National Laboratory; Kilina, Svetlana [NON LANL

2010-10-04

Expanding on previous work, we examine in detail the impact passivating ligands have on the electronic properties of CdSe quantum dots (QDs). We also explore the importance of the inclusion of solvent in simulating passivated QDs. Most ligand states are found well removed from the band edges, with pyridine being the exception and contributing states that sit right on the conduction band edge. Localized trap states are found for trimethylphosphine and pyridine capped QDs, with solvent helping to eliminate these. The effect of losing a ligand on the electronic properties of the system is observed to vary in proportion with the binding energy and steric bulk of the ligand. More disruption of the electronic properties is seen for tight-binding, sterically large ligands. We also look at the validity of using the single-particle Kohn-Sham (KS) representation to approximate optical absorption spectra. Besides a systematic blue-shift relative to the time-dependent density functional theory spectra, the KS spectra are in very good agreement with the more accurate method for these systems. Such agreement here justifies the use of the KS approach for calculating absorption spectra of QD systems.

Electronic structure and properties of uranyl compounds. Problems of electron-donor conception

International Nuclear Information System (INIS)

Glebov, V.A.

1982-01-01

Comparison of the series of the ligand mutual substitution in the uranyl compounds with the ligand series of d-elements and with the uranyl ''covalent model'', is made. The data on ionization potentials of the ligand higher valent levels and on the structure of some uranyl nitrate compounds are considered. It is concluded that the mechanism of the ligand effect on the properties of uranyl grouping is more complex, than it is supposed in the traditional representations on the nature of electron-donor interactions in the uranyl compounds

Mechanical and thermal properties of commercial multilayer PET/PP film irradiated with electron-beam

International Nuclear Information System (INIS)

Ortiz, Angel V.; Nogueira, Beatriz R.; Oliveira, Vitor M.; Moura, Esperidiana A.B.

2009-01-01

The effects of electron-beam irradiation on mechanical and thermal properties, for one commercial flexible food packaging multilayer structure, were studied. The laminated poly(ethylene terephthalate) (PET)/ polypropylene (PP) structure was irradiated up to 60 kGy, using a 1.5 MeV electron beam accelerator, at room temperature in the presence of air. Mechanical properties showed significant changes (p < 0.05). In addition, the DSC analysis, after treatment, showed that the fusion enthalpy and crystallinity of the PET/PP structure components presented significant changes (p < 0.05) with the electron-beam radiation doses applied. It was observed an increase in PP crystallinity while the PET crystallinity decreases. Such decrease in PET crystallinity indicates the predominance of a cross-linking process on the irradiated PET layer; responsible for the increase in some mechanical properties of the studied film. (author)

Investigation of the Electronic Properties of Cadmium Zinc Telluride (CZT) Detectors using a Nuclear Microprobe

International Nuclear Information System (INIS)

BRUNETT, BRUCE A.; DOYLE, BARNEY L.; JAMES, RALPH B.; VIZKELETHY, GYORGY; WALSH, DAVID S.

1999-01-01

The electronic transport properties of Cadmium Zinc Telluride (CZT) determine the charge collection efficiency (i.e. the signal quality) of CZT detectors. These properties vary on both macroscopic and microscopic scale and depend on the presence of impurities and defects introduced during the crystal growth. Ion Beam Induced Charge Collection (IBICC) is a proven method to measure the charge collection efficiency. Using an ion microbeam, the charge collection efficiency can be mapped with submicron resolution, and the map of electronic properties (such as drift length) can be calculated from the measurement. A more sophisticated version of IBICC, the Time Resolved IBICC (TRIBICC) allows them to determine the mobility and the life time of the charge carriers by recording and analyzing the transient waveform of the detector signal. Furthermore, lateral IBICC and TRIBICC can provide information how the charge collection efficiency depends on the depth where the charge carriers are generated. This allows one to deduce information on the distribution of the electric field and transport properties of the charge carriers along the detector axis. IBICC and TRIBICC were used at the Sandia microbeam facility to image electronic properties of several CZT detectors. From the lateral TRIBICC measurement the electron and hole drift length profiles were calculated

Structural, elastic, electronic and optical properties of bi-alkali ...

Indian Academy of Sciences (India)

The structural parameters, elastic constants, electronic and optical properties of the bi-alkali ... and efficient method for the calculation of the ground-state ... Figure 2. Optimization curve (E–V) of the bi-alkali antimonides: (a) Na2KSb, (b) Na2RbSb, (c) Na2CsSb, .... ical shape of the charge distributions in the contour plots.

Tuning of electronic properties and dynamical stability of graphene oxide with different functional groups

Science.gov (United States)

Dabhi, Shweta D.; Jha, Prafulla K.

2017-09-01

The structural, electronic and vibrational properties of graphene oxide (GO) with varying proportion of epoxy and hydroxyl functional groups have been studied using density functional theory. The functional groups and oxygen density have an obvious influence on the electronic and vibrational properties. The dependence of band gap on associated functional groups and oxygen density shows a possibility of tuning the band gap of graphene by varying the functional groups as well as oxidation level. The absorption of high oxygen content in graphene leads to the gap opening and resulting in a transition from semimetal to semiconductor. Phonon dispersion curves show no imaginary frequency or no softening of any phonon mode throughout the Brillouin zone which confirms the dynamical stability of all considered GO models. Different groups and different oxygen density result into the varying characteristics of phonon modes. The computed results show good agreement with the experimental observations. Our results present interesting possibilities for engineering the electronic properties of graphene and GO and impact the fabrication of new electronics.

The stabilities, electronic structures and elastic properties of Rb—As systems

International Nuclear Information System (INIS)

Ozisik Havva Bogaz; Colakoglu Kemal; Deligoz Engin; Ozisik Haci

2012-01-01

The structural, electronic and elastic properties of Rb—As systems (RbAs in NaP, LiAs and AuCu structures, RbAs 2 in the MgCu 2 structure, Rb 3 As in Na 3 As, Cu 3 P and Li 3 Bi structures, and Rb 5 As 4 in the A 5 B 4 structure) are investigated with the generalized gradient approximation in the frame of density functional theory. The lattice parameters, cohesive energies, formation energies, bulk moduli and the first derivatives of the bulk moduli (to fit Murnaghan's equation of state) of the considered structures are calculated and reasonable agreement is obtained. In addition, the phase transition pressures are also predicted. The electronic band structures, the partial densities of states corresponding to the band structures and the charge density distributions are presented and analysed. The second-order elastic constants based on the stress-strain method and other related quantities such as Young's modulus, the shear modulus, Poisson's ratio, sound velocities, the Debye temperature and shear anisotropy factors are also estimated. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

Properties of the transfer matrices of deflecting magnet systems for free electron laser

International Nuclear Information System (INIS)

Takao, Masaru

1993-01-01

The oscillation of the free electron laser (FEL) requires the high current and low emittance electron beam. The beam transport system should be achromatic and isochronous to preserve the brightness and the emittance of the electron beam. In this paper we clarify the algebraic properties of the transfer matrices of the magnetic deflection system, which is a key component in the beam transport line. (author)

Electronic grain boundary properties in polycrystalline Cu(In,Ga)Se2 semiconductors for thin film solar cells

International Nuclear Information System (INIS)

Baier, Robert

2012-01-01

Solar cells based on polycrystalline Cu(In,Ga)Se 2 (CIGSe) thin film absorbers reach the highest energy conversion efficiency among all thin film solar cells. The record efficiency is at least partly attributed to benign electronic properties of grain boundaries (GBs) in the CIGSe layers. However, despite a high amount of research on this phenomenon the underlying physics is not sufficiently understood. This thesis presents an elaborate study on the electronic properties of GBs in CIGSe thin films. Kelvin probe force microscopy (KPFM) was employed to investigate the electronic properties of GBs in dependence of the Ga-content. Five CIGSe thin lms with various Ga-contents were grown by means of similar three stage co-evaporation processes. Both as grown as well as chemically treated (KCN etched) thin films were analyzed. The chemical treatment was employed to remove surface oxides. No difference in electronic GB properties was found with or without the chemical treatment. Therefore, we conclude that a moderate surface oxidation does not alter the electronic properties of GBs. In general, one can observe significant variations of electronic potential barriers at GBs. Under consideration of the averaging effect of the work function signal of nanoscale potential distributions in KPFM measurements which was quantified in the course of this thesis both positive and negative potential barriers in a range between ∼-350 mV and ∼+450 mV were detected. Additionally, variations in the defect densities at GBs between ∼3.1 x 10 11 cm -2 and ∼2.1 x 10 12 cm -2 were found. However, no correlation between the electronic properties of GBs and the Ga-content of CIGSe thin films was discovered. Consequently, one cannot explain the drop in device efficiency observed for CIGSe thin film solar cells with a high Ga-content by a change of the electronic properties of GBs. Combined KPFM and electron backscatter diffraction measurements were employed for the first time on CIGSe thin

Novel Electronic and Magnetic Properties of Graphene Nanoflakes in a Boron Nitride Layer

Energy Technology Data Exchange (ETDEWEB)

Zhou, Yungang; Wang, Zhiguo; Yang, Ping; Gao, Fei

2012-04-05

Novel electronic and magnetic properties of various-sized graphene nanoflakes (GNFs) embedded in a boron nitride (BN) layer are studied using ab initio methods. The feasibility of synthesizing hybrid GNF-BN structure, a desirable quantum dot structure, is explored. In this structure, photoexcited electrons and holes occupy the same spatial region - the GNF region - which offers an effective way to generate a GNF-based light-emitting device and adjust its emitted optical properties by controlling the size and array of GNF in the BN layer. Based on the important magnetism properties of embedded GNF, we propose a specific configuration to obtain a large spin. Together with the high stability of spin alignment, the proposed configuration can be exploited for spintronic devices.

Electronic structure and properties of designer clusters and cluster-assemblies

International Nuclear Information System (INIS)

Khanna, S.N.; Jena, P.

1995-01-01

Using self-consistent calculations based on density functional theory, we demonstrate that electronic shell filling and close atomic packing criteria can be used to design ultra-stable clusters. Interaction of these clusters with each other and with gas atoms is found to be weak confirming their chemical inertness. A crystal composed of these inert clusters is expected to have electronic properties that are markedly different from crystals where atoms are the building blocks. The recent observation of ferromagnetism in potassium clusters assembled in zeolite cages is discussed. (orig.)

Structural stability, electronic, mechanical and superconducting properties of CrC and MoC

Energy Technology Data Exchange (ETDEWEB)

Kavitha, M.; Sudha Priyanga, G. [Department of Physics, N.M.S.S.V.N College, Madurai 625019, Tamilnadu (India); Rajeswarapalanichamy, R., E-mail: rrpalanichamy@gmail.com [Department of Physics, N.M.S.S.V.N College, Madurai 625019, Tamilnadu (India); Iyakutti, K. [Department of Physics and Nanotechnology, SRM University, Chennai 603203, Tamilnadu (India)

2016-02-01

The structural, electronic, mechanical and superconducting properties of chromium carbide (CrC) and molybdenum carbide (MoC) are investigated using first principles calculations based on density functional theory (DFT). The computed ground state properties like equilibrium lattice constants and cell volume are in good agreement with available theoretical and experimental data. A pressure induced structural phase transition from tungsten carbide phase (WC) to zinc blende phase (ZB) and then zinc blende phase (ZB) to nickel arsenide phase (NiAs) are observed in both chromium and molybdenum carbides. Electronic structure reveals that these carbides are metallic at ambient condition. All the calculated elastic constants obey the Born–Huang stability criteria, suggesting that they are mechanically stable at normal and high pressure. The super conducting transition temperatures for CrC and MoC in WC phase are found to be 31.12 K and 17.14 K respectively at normal pressure. - Highlights: • Electronic and mechanical properties of CrC and MoC are investigated. • Pressure induced structural phase transition is predicted at high pressure. • Electronic structure reveals that these materials exhibit metallic behaviour. • Debye temperature values are computed for CrC and MoC. • Superconducting transition temperature values are computed.

Enhanced electromagnetic properties of nickel nanoparticiles dispersed carbon fiber via electron beam irradiation

International Nuclear Information System (INIS)

Lee, Yeong Ju; Kim, Hyun Bin; Lee, Seung Jun; Kang, Phil Hyun

2015-01-01

Carbon fiber has received much attention owing to its properties, including a large surface-to-volume ratio, chemical and thermal stability, high thermal and electrical conductivity, and high mechanical strengths. In particular, magnetic nanopowder dispersed carbon fiber has been attractive in technological applications such as the electrochemical capacitor and electromagnetic wave shielding. In this study, the nickel-oxide-nanoparticle dispersed polyacrylonitrile (PAN) fibers were prepared through an electrospinning method. Electron beam irradiation was carried out with a 2.5 MeV beam energy to stabilize the materials. The samples were then heat treated for stabilization and carbonization. The nanofiber surface was analyzed using a field emission scanning electron microscope (FE-SEM). The crystal structures of the carbon matrix and nickel nanopowders were analysed using X-ray diffraction (XRD). In addition, the magnetic and electrical properties were analyzed using a vibrating sample magnetometer (VSM) and 4 point probe. As the irradiation dose increases, the density of the carbon fiber was increased. In addition, the electrical properties of the carbon fiber improved through electron beam irradiation. This is because the amorphous region of the carbon fiber decreases. This electron beam effect of PAN fibers containing nickel nanoparticles confirmed their potential as a high performance carbon material for various applications

Enhanced electromagnetic properties of nickel nanoparticiles dispersed carbon fiber via electron beam irradiation

Energy Technology Data Exchange (ETDEWEB)

Lee, Yeong Ju; Kim, Hyun Bin; Lee, Seung Jun; Kang, Phil Hyun [Korea Atomic Energy Research Institute, Jeongeup (Korea, Republic of)

2015-02-15

Carbon fiber has received much attention owing to its properties, including a large surface-to-volume ratio, chemical and thermal stability, high thermal and electrical conductivity, and high mechanical strengths. In particular, magnetic nanopowder dispersed carbon fiber has been attractive in technological applications such as the electrochemical capacitor and electromagnetic wave shielding. In this study, the nickel-oxide-nanoparticle dispersed polyacrylonitrile (PAN) fibers were prepared through an electrospinning method. Electron beam irradiation was carried out with a 2.5 MeV beam energy to stabilize the materials. The samples were then heat treated for stabilization and carbonization. The nanofiber surface was analyzed using a field emission scanning electron microscope (FE-SEM). The crystal structures of the carbon matrix and nickel nanopowders were analysed using X-ray diffraction (XRD). In addition, the magnetic and electrical properties were analyzed using a vibrating sample magnetometer (VSM) and 4 point probe. As the irradiation dose increases, the density of the carbon fiber was increased. In addition, the electrical properties of the carbon fiber improved through electron beam irradiation. This is because the amorphous region of the carbon fiber decreases. This electron beam effect of PAN fibers containing nickel nanoparticles confirmed their potential as a high performance carbon material for various applications.

Electronic band structure and optical properties of antimony selenide under pressure

Energy Technology Data Exchange (ETDEWEB)

Abhijit, B.K.; Jayaraman, Aditya; Molli, Muralikrishna, E-mail: muralikrishnamolli@sssihl.edu.in [Department of Physics, Sri Sathya Sai Institute of Higher Learning, Prasanthinilayam, 515 134 (India)

2016-05-23

In this work we present the optical properties of Antimony Selenide (Sb{sub 2}Se{sub 3}) under ambient conditions and under pressure of 9.2 GPa obtained using first principles calculations. We investigated the electronic band structure using the FP-LAPW method within the sphere of the density functional theory. Optical properties like refractive index, absorption coefficient and optical conductivity are calculated using the WIEN2k code.

Structural and electronic properties of in-plane phase engineered WSe2: A DFT study

Science.gov (United States)

Bhart, Ankush; Kapoor, Pooja; Sharma, Munish; Sharma, Raman; Ahluwalia, P. K.

2018-04-01

We present first principal investigations on structural and electronic properties of in-plane phase engineered WSe2 with armchair type interface. The 2H and 1T phases of WSe2, joined along x-direction is a natural metal-semiconductor heterostructure and therefore shows potential for applications in 2D electronics and opto-electronics. The electronic properties transit towards metallic 1T region. No inflections across interface shows negligible mismatch strain which is unlike what has been reported for MoS2. Charge density analysis shows charge accumulation on 1T domain. This can lead to reduction of Schottky barrier heights at the metal-semiconductor junction. STM analysis confirms transition of 1T phase towards distorted 1T' structure. The present results provide essential insights for nano-devices using 2D hybrid materials.

Ab-initio investigations of the electronic properties of bulk wurtzite Beryllia and its derived nanofilms

KAUST Repository

Goumri-Said, Souraya

2010-08-01

In this Letter we investigate the electronic properties of the bulk and the nanofilm BeO in wurtzite structure. We performed a first-principles pseudo-potential method within the generalized gradient approximation. We will give more importance to the changes in band structure and density of states between the bulk structure and its derived nanofilms. The bonding characterization will be investigated via the analysis Mulliken population and charge density contours. It is found that the nanofilm retains the same properties as its bulk structure with slight changes in electronic properties and band structure which may offer some unusual transport properties. © 2010 Elsevier B.V. All rights reserved.

Incorporating deep learning with convolutional neural networks and position specific scoring matrices for identifying electron transport proteins.

Science.gov (United States)

Le, Nguyen-Quoc-Khanh; Ho, Quang-Thai; Ou, Yu-Yen

2017-09-05

In several years, deep learning is a modern machine learning technique using in a variety of fields with state-of-the-art performance. Therefore, utilization of deep learning to enhance performance is also an important solution for current bioinformatics field. In this study, we try to use deep learning via convolutional neural networks and position specific scoring matrices to identify electron transport proteins, which is an important molecular function in transmembrane proteins. Our deep learning method can approach a precise model for identifying of electron transport proteins with achieved sensitivity of 80.3%, specificity of 94.4%, and accuracy of 92.3%, with MCC of 0.71 for independent dataset. The proposed technique can serve as a powerful tool for identifying electron transport proteins and can help biologists understand the function of the electron transport proteins. Moreover, this study provides a basis for further research that can enrich a field of applying deep learning in bioinformatics. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Theory and Practice - Measuring High-Pressure Electronic and Magnetic Properties

International Nuclear Information System (INIS)

Hemley, R.J.; Struzhkin, V.V.; Cohen, R.E.

2008-01-01

Measurements of the electronic and magnetic properties of Earth and planetary materials at high pressure play a crucial role in modern geoscience. There have been numerous advances in the field, primarily as a result of developments in diamond-anvil cell methods. In particular, synchrotron radiation techniques play an especially important role. The chapter begins with a short review of fundamental properties of the relevant materials, with emphasis on how these are altered under very high pressures and temperatures of the Earth's deep interior, followed by a discussion of different classes of electronic and magnetic excitations. Various techniques currently used for high-pressure studies are then described, beginning with optical spectroscopies, Moessbauer spectroscopy, elastic X-ray and neutron scattering, many new X-ray spectroscopy and inelastic scattering methods, transport techniques, and finally resonance methods. Selected examples of the techniques are given, with a common theme being the high P-T behavior of iron-containing oxides, silicates, and metals at conditions found throughout the Earth's interior. Applications to upper-mantle phases, 'simple' oxides, silicate perovskite and post-perovskite, volatiles, and iron and iron alloys are discussed, with an emphasis given to integrated studies utilizing a combination of different techniques to understand high P-T electronic and magnetic phenomena.

Electronic and optical properties of graphene-like InAs: An ab initio study

Science.gov (United States)

Sohrabi, Leila; Boochani, Arash; Ali Sebt, S.; Mohammad Elahi, S.

2018-03-01

The present work initially investigates structural, optical, and electronic properties of graphene-like InAs by using the full potential linear augmented plane wave method in the framework of density functional theory and is then compared with the bulk Indium Arsenide in the wurtzite phase. The lattice parameters are optimized with GGA-PBE and LDA approximations for both 2D- and 3D-InAs. In order to study the electronic properties of graphene-like InAs and bulk InAs in the wurtzite phase, the band gap is calculated by GGA-PBG and GGA-EV approximations. Moreover, optical parameters of graphene-like InAs and bulk InAs such as the real and imaginary parts of dielectric function, electron energy loss function, refractivity, extinction and absorption coefficients, and optical conductivity are investigated. Plasmonic frequencies of 2D- and 3D-InAs are also calculated by using maximum electron energy loss function and the roots of the real part of the dielectric function.

Structural and electronic properties of Er-monopnictides under high pressure

International Nuclear Information System (INIS)

Pandit, Premlata; Srivastava, Vipul; Rajagopalan, M.; Sanyal, Sankar P.

2010-01-01

We present the results of theoretical calculations on the structural, magnetic and electronic properties of Er-monopnictides using self-consistent first principles tight-binding linear-muffin-tin-orbital (TB-LMTO) method within the atomic-sphere approximation (ASA). Both spin-polarized and non-spin-polarized calculations are performed to check the magnetic stability of these compounds. We find that ErN, ErP and ErAs are metallic in ferromagnetic (FM) phase in both the spin channels and stable in NaCl-type (B 1 ) structure at ambient pressure. We predict NaCl-type (B 1 ) to CsCl-type (B 2 ) structural phase transition in ErN, ErP and ErAs at pressures of 146.1, 60.2 and 53.2 GPa, respectively and remain metallic ferromagnetic at high pressure. We calculate equilibrium lattice constants (a), bulk modulus (B), magnetic moments (μ B ) and electronic properties of these compounds in B 1 and B 2 phases and compare with available experimental and theoretical results.

Thermal, electronic and ductile properties of lead-chalcogenides under pressure.

Science.gov (United States)

Gupta, Dinesh C; Bhat, Idris Hamid

2013-09-01

Fully relativistic pseudo-potential ab-initio calculations have been performed to investigate the high pressure phase transition, elastic and electronic properties of lead-chalcogenides including the less known lead polonium. The calculated ground state parameters, for the rock-salt structure show good agreement with the experimental data. PbS, PbSe, PbTe and PbPo undergo a first-order phase transition from rock-salt to CsCl structure at 19.4, 15.5, 11.5 and 7.3 GPa, respectively. The elastic properties have also been calculated. The calculations successfully predicted the location of the band gap at L-point of Brillouin zone and the band gap for each material at ambient pressure. It is observed that unlike other lead-chalcogenides, PbPo is semi-metal at ambient pressure. The pressure variation of the energy gap indicates that these materials metalize under pressure. The electronic structures of these materials have been computed in parent as well as in high pressure B2 phase.

On the impact of indium distribution on the electronic properties in InGaN nanodisks

KAUST Repository

Benaissa, M.

2015-03-09

We analyze an epitaxially grown heterostructure composed of InGaN nanodisks inserted in GaN nanowires in order to relate indium concentration to the electronic properties. This study was achieved with spatially resolved low-loss electron energy-loss spectroscopy using monochromated electrons to probe optical excitations - plasmons - at nanometer scale. Our findings show that each nanowire has its own indium fluctuation and therefore its own average composition. Due to this indium distribution, a scatter is obtained in plasmon energies, and therefore in the optical dielectric function, of the nanowire ensemble. We suppose that these inhomogeneous electronic properties significantly alter band-to-band transitions and consequently induce emission broadening. In addition, the observation of tailing indium composition into the GaN barrier suggests a graded well-barrier interface leading to further inhomogeneous broadening of the electro-optical properties. An improvement in the indium incorporation during growth is therefore needed to narrow the emission linewidth of the presently studied heterostructures.

On the impact of indium distribution on the electronic properties in InGaN nanodisks

KAUST Repository

Benaissa, M.; Sigle, W.; Ng, Tien Khee; El Bouayadi, R.; van Aken, P. A.; Jahangir, S.; Bhattacharya, P.; Ooi, Boon S.

2015-01-01

We analyze an epitaxially grown heterostructure composed of InGaN nanodisks inserted in GaN nanowires in order to relate indium concentration to the electronic properties. This study was achieved with spatially resolved low-loss electron energy-loss spectroscopy using monochromated electrons to probe optical excitations - plasmons - at nanometer scale. Our findings show that each nanowire has its own indium fluctuation and therefore its own average composition. Due to this indium distribution, a scatter is obtained in plasmon energies, and therefore in the optical dielectric function, of the nanowire ensemble. We suppose that these inhomogeneous electronic properties significantly alter band-to-band transitions and consequently induce emission broadening. In addition, the observation of tailing indium composition into the GaN barrier suggests a graded well-barrier interface leading to further inhomogeneous broadening of the electro-optical properties. An improvement in the indium incorporation during growth is therefore needed to narrow the emission linewidth of the presently studied heterostructures.

Electronic structure and optical properties of AIN under high pressure

International Nuclear Information System (INIS)

Li Zetao; Dang Suihu; Li Chunxia

2011-01-01

We have calculated the electronic structure and optical properties of Wurtzite structure AIN under different high pressure with generalized gradient approximation (GGA) in this paper. The total energy, density of state, energy band structure and optical absorption and reflection properties under high pressure are calculated. By comparing the changes of the energy band structure, we obtained AIN phase transition pressure for 16.7 GPa, which is a direct band structure transforming to an indirect band structure. Meanwhile, according to the density of states distribution and energy band structure, we analyzed the optical properties of AIN under high-pressure, the results showed that the absorption spectra moved from low-energy to high-energy. (authors)

User's manual for EXALPHA (a code for calculating electronic properties of molecules). [Muscatel code, multiply scattered electron approximation

Energy Technology Data Exchange (ETDEWEB)

Jones, H.D.

1976-06-01

The EXALPHA procedures provide a simplified method for running the MUSCATEL computer code, which in turn is used for calculating electronic properties of simple molecules and atomic clusters, based on the multiply scattered electron approximation for the wave equations. The use of the EXALPHA procedures to set up a run of MUSCATEL is described.

Electronic, magnetic, and magnetocrystalline anisotropy properties of light lanthanides

Science.gov (United States)

Hackett, Timothy A.; Baldwin, D. J.; Paudyal, D.

2017-11-01

Theoretical understanding of interactions between localized and mobile electrons and the crystal environment in light lanthanides is important because of their key role in much needed magnetic anisotropy in permanent magnet materials that have a great impact in automobile and wind turbine applications. We report electronic, magnetic, and magnetocrystalline properties of these basic light lanthanide elements studied from advanced density functional theory (DFT) calculations. We find that the inclusion of onsite 4f electron correlation and spin orbit coupling within the full-potential band structure is needed to understand the unique magnetocrystalline properties of these light lanthanides. The onsite electron correlation, spin orbit coupling, and full potential for the asphericity of charge densities must be taken into account for the proper treatment of 4f states. We find the variation of total energy as a function of lattice constants that indicate multiple structural phases in Ce contrasting to a single stable structure obtained in other light lanthanides. The 4f orbital magnetic moments are partially quenched as a result of crystalline electric field splitting that leads to magnetocrystalline anisotropy. The charge density plots have similar asphericity and environment in Pr and Nd indicating similar magnetic anisotropy. However, Ce and Sm show completely different asphericity and environment as both orbital moments are significantly quenched. In addition, the Fermi surface structures exemplified in Nd indicate structural stability and unravel a cause of anisotropy. The calculated magnetocrystalline anisotropy energy (MAE) reveals competing c-axis and in-plane anisotropies, and also predicts possibilities of unusual structural deformations in light lanthanides. The uniaxial magnetic anisotropy is obtained in the double hexagonal closed pack structures of the most of the light lanthanides, however, the anisotropy is reduced or turned to planar in the low symmetry

First principles study of structural, elastic, electronic and magnetic properties of Mn-doped AlY (Y=N, P, As) compounds

Energy Technology Data Exchange (ETDEWEB)

Sajjad, M. [School of Electronic Engineering, Beijing University of Posts and Telecommunications, Beijing 100876 (China); Alay-e-Abbas, S.M. [Department of Physics, University of Sargodha, Sargodha 40100 (Pakistan); Department of Physics, Government College University, Faisalabad, Allama Iqbal Road, Faisalabad 38000 (Pakistan); Zhang, H.X. [School of Electronic Engineering, Beijing University of Posts and Telecommunications, Beijing 100876 (China); Beijing Key Laboratory of Work Safety Intelligent Monitoring (Beijing University of Posts and Telecommunications), Beijing 100876 (China); Noor, N.A. [Centre for High Energy Physics, University of the Punjab, Quaid-e-Azam Campus, 54590 Lahore (Pakistan); Saeed, Y. [Department of Physics, Government College University, Faisalabad, Allama Iqbal Road, Faisalabad 38000 (Pakistan); Shakir, Imran [Deanship of scientific research, College of Engineering, King Saud University, P. O. BOX 800, Riyadh 11421 (Saudi Arabia); Shaukat, A., E-mail: schaukat@gmail.com [Department of Physics, University of Sargodha, Sargodha 40100 (Pakistan)

2015-09-15

We investigate zinc-blende phase Al{sub 0.75}Mn{sub 0.25}Y (Y=N, P, As) compounds using full-potential linear-augmented-plane wave plus local-orbital method. For computing structural and elastic properties the Generalized Gradient Approximation (GGA) has been used; whereas the electronic and magnetic properties are examined at the optimized GGA lattice parameters by employing modified Becke and Johnson local density approximation. All these compounds are found to be stable in ferromagnetic ordering in the zinc-blende structure which is supported by the computed elastic constants. The nature of electronic band structure are calculated and the nature of band gaps in the doped system is analyzed. The results are examined to identify exchange mechanism which is the main source of introducing ferromagnetism in the compounds under investigation. Spin charge density contour plots in the (1 1 0) plane and the evaluation of s–p and p–d exchange constants (N{sub 0}α and N{sub 0}β) are evaluated for understanding bonding and exchange splitting process, respectively. - Highlights: • Spin-polarized DFT investigation Mn-doped AlN, AlP and AlAs is reported. • Structrual and elastic properites are computed for evaluating stability. • mBJLDA used for appropriate treatment of d states of Mn for electronic properties. • Half metallicity, ferromagnetic stability and exchange constants are evaluated.

Effect of electron beam irradiation on thermal and mechanical properties of aluminum based epoxy composites

Science.gov (United States)

Visakh, P. M.; Nazarenko, O. B.; Sarath Chandran, C.; Melnikova, T. V.; Nazarenko, S. Yu.; Kim, J.-C.

2017-07-01

The epoxy resins are widely used in nuclear and aerospace industries. The certain properties of epoxy resins as well as the resistance to radiation can be improved by the incorporation of different fillers. This study examines the effect of electron beam irradiation on the thermal and mechanical properties of the epoxy composites filled with aluminum nanoparticles at percentage of 0.35 wt%. The epoxy composites were exposed to the irradiation doses of 30, 100 and 300 kGy using electron beam generated by the linear electron accelerator ELU-4. The effects of the doses on thermal and mechanical properties of the aluminum based epoxy composites were investigated by the methods of thermal gravimetric analysis, tensile test, and dynamic mechanical analysis. The results revealed that the studied epoxy composites showed good radiation resistance. The thermal and mechanical properties of the aluminum based epoxy composites increased with increasing the irradiation dose up to 100 kGy and decreased with further increasing the dose.

Structural, electronic and thermal properties of super hard ternary boride, WAlB

Science.gov (United States)

Rajpoot, Priyanka; Rastogi, Anugya; Verma, U. P.

2018-04-01

A first principle study of the structural, electronic and thermal properties of Tungsten Aluminum Boride (WAlB) using full-potential linearized augmented plane wave (FP-LAPW) in the frame work of density function theory (DFT) have been calculated. The calculated equilibrium structural parameters are in excellent agreement with available experimental results. The calculated electronic band structure reveals that WAlB is metallic in nature. The quasi-harmonic Debye model is applied to study of the temperature and pressure effect on volume, Debye temperature, thermal expansion coefficient and specific heat at constant volume and constant pressure. To the best of our knowledge theoretical investigation of these properties of WAlB is reported for the first time.

Study on time of flight property of electron optical systems by differential algebraic method

International Nuclear Information System (INIS)

Cheng Min; Tang Tiantong; Yao Zhenhua

2002-01-01

Differential algebraic method is a powerful and promising technique in computer numerical analysis. When applied to nonlinear dynamics systems, the arbitrary high-order transfer properties of the systems can be computed directly with high precision. In this paper, the principle of differential algebra is applied to study on the time of flight (TOF) property of electron optical systems and their arbitrary order TOF transfer properties can be numerically calculated out. As an example, TOF transfer properties of a uniform magnetic sector field analyzer have been studied by differential algebraic method. Relative errors of the first-order and second-order TOF transfer coefficients of the magnetic sector field analyzer are of the order 10 -11 or smaller compared with the analytic solutions. It is proved that differential algebraic TOF method is of high accuracy and very helpful for high-order TOF transfer property analysis of electron optical systems. (author)

Electronic structure and optical properties of metal doped tetraphenylporphyrins

Science.gov (United States)

Shah, Esha V.; Roy, Debesh R.

2018-05-01

A density functional scrutiny on the structure, electronic and optical properties of metal doped tetraphenylporphyrins MTPP (M=Fe, Co, Ni) is performed. The structural stability of the molecules is evaluated based on the electronic parameters like HOMO-LUMO gap (HLG), chemical hardness (η) and binding energy of the central metal atom to the molecular frame etc. The computed UltraViolet-Visible (UV-Vis) optical absorption spectra for all the compounds are also compared. The molecular structures reported are the lowest energy configurations. The entire calculations are carried out with a widely reliable functional, viz. B3LYP with a popular basis set which includes a scaler relativistic effect, viz. LANL2DZ.

Structural and electronic properties of thallium compounds

International Nuclear Information System (INIS)

Paliwal, Neetu; Srivastava, Vipul

2016-01-01

The tight binding linear muffin-tin-orbital (TB-LMTO) method within the local density approximation (LDA has been used to calculate structural and electronic properties of thallium pnictides TlX (X=Sb, Bi) at high pressure. As a function of volume, the total energy is evaluated. Apart from this, the lattice parameter (a_0), bulk modulus (B_0), band structure (BS) and density of states (DOS) are calculated. From energy band diagram we observed metallic behaviour in TlSb and TlBi compounds. The values of equilibrium lattice constants and bulk modulus are agreed well with the available data.

Structural and electronic properties of thallium compounds

Energy Technology Data Exchange (ETDEWEB)

Paliwal, Neetu, E-mail: neetumanish@gmail.com [Department of Physics, AISECT University Bhopal, 464993 (India); Srivastava, Vipul [Department of Engineering Physics, NRI Institute of Research & Technology, Raisen Road, Bhopal, 462021 (India)

2016-05-06

The tight binding linear muffin-tin-orbital (TB-LMTO) method within the local density approximation (LDA has been used to calculate structural and electronic properties of thallium pnictides TlX (X=Sb, Bi) at high pressure. As a function of volume, the total energy is evaluated. Apart from this, the lattice parameter (a{sub 0}), bulk modulus (B{sub 0}), band structure (BS) and density of states (DOS) are calculated. From energy band diagram we observed metallic behaviour in TlSb and TlBi compounds. The values of equilibrium lattice constants and bulk modulus are agreed well with the available data.

Nonlinear and Nonsymmetric Single-Molecule Electronic Properties Towards Molecular Information Processing.

Science.gov (United States)

Tamaki, Takashi; Ogawa, Takuji

2017-09-05

This review highlights molecular design for nonlinear and nonsymmetric single-molecule electronic properties such as rectification, negative differential resistance, and switching, which are important components of future single-molecule information processing devices. Perspectives on integrated "molecular circuits" are also provided. Nonlinear and nonsymmetric single-molecule electronics can be designed by utilizing (1) asymmetric molecular cores, (2) asymmetric anchoring groups, (3) an asymmetric junction environment, and (4) asymmetric electrode materials. This review mainly focuses on the design of molecular cores.

Effects of electron irradiation in space environment on thermal and mechanical properties of carbon fiber/bismaleimide composite

International Nuclear Information System (INIS)

Yu, Qi; Chen, Ping; Gao, Yu; Ma, Keming; Lu, Chun; Xiong, Xuhai

2014-01-01

Highlights: •Electron irradiation decreased the storage modulus finally. •T g decreased first and then increased and finally decreased. •The thermal stability was reduced and then improved and finally decreased. •The changing trend of flexural strength and ILSS are consistent. -- Abstract: The effects of electron irradiation in simulated space environment on thermal and mechanical properties of high performance carbon fiber/bismaleimide composites were investigated. The dynamic mechanical properties of the composites exposed to different fluences of electron irradiation were evaluated by Dynamic mechanical analysis (DMA). Thermogravimetric analysis was applied to investigate the changes in thermal stability of the resin matrix after exposure to electron irradiation. The changes in mechanical properties of the composites were evaluated by flexural strength and interlaminar shear strength (ILSS). The results indicated that electron irradiation in high vacuum had an impact on thermal and mechanical properties of CF/BMI composites, which depends on irradiation fluence. At lower irradiation fluences less than 5 × 10 15 cm −2 , the dynamic storage modulus, cross-linking degree, thermal stability and mechanical properties that were determined by a competing effect between chain scission and cross-linking process, decreased firstly and then increased. While at higher fluences beyond 5 × 10 15 cm −2 , the chain scission process was dominant and thus led to the degradation in thermal and mechanical properties of the composites

Electronic and magnetic properties of TTF and TCNQ covered Co thin films

Energy Technology Data Exchange (ETDEWEB)

Geijn, Elmer van, E-mail: e.vangeijn@utwente.nl; Wang, Kai; Jong, Michel P. de [NanoElectronics Group, MESA+ Institute for Nanotechnology, University of Twente, P.O. Box 217, 7500 AE Enschede (Netherlands)

2016-05-07

Interfacial effects like orbital hybridization and charge transfer strongly influence the transfer of spins from ferromagnetic metals to organic semiconductors and can lead to the formation of interfacial states with distinct magnetic properties. The changes in the electronic and magnetic properties of a thin Co film upon adsorption of a layer of either the molecular organic electron donor tetrathiafulvalene (TTF) or the acceptor tetracyanoquinodimethane (TCNQ) have been investigated by X-ray absorption spectroscopy and X-ray magnetic circular dichroism using synchrotron radiation. Clear differences between the spectra of the adsorbed molecules and the neutral molecules show the hybridization of the molecular orbitals with the Co interface. Deposition of both organic materials leads to a small increase of the ratio of the orbital magnetic moment to the spin magnetic moment of the Co atoms at the interface. The main effect of overlayer deposition is a modification of the magnetic hysteresis of the Co film: The TCNQ slightly reduces the coercivity of the Co, while the TTF increases the coercivity by a factor of ∼1.5. These complementary effects of either a molecular organic electron donor or acceptor on the interfacial properties of a metal ferromagnetic thin film are a promising result for the controlled modification of the magnetic structure of hybrid interfaces.

Communication: Electronic and transport properties of molecular junctions under a finite bias: A dual mean field approach

International Nuclear Information System (INIS)

Liu, Shuanglong; Feng, Yuan Ping; Zhang, Chun

2013-01-01

We show that when a molecular junction is under an external bias, its properties cannot be uniquely determined by the total electron density in the same manner as the density functional theory for ground state properties. In order to correctly incorporate bias-induced nonequilibrium effects, we present a dual mean field (DMF) approach. The key idea is that the total electron density together with the density of current-carrying electrons are sufficient to determine the properties of the system. Two mean fields, one for current-carrying electrons and the other one for equilibrium electrons can then be derived. Calculations for a graphene nanoribbon junction show that compared with the commonly used ab initio transport theory, the DMF approach could significantly reduce the electric current at low biases due to the non-equilibrium corrections to the mean field potential in the scattering region

Structure and properties of the tool steel after electron beam treatment and following tempering

International Nuclear Information System (INIS)

Kozyr', I.G.; Borodin, R.V.; Voropaev, A.V.; Potapov, V.G.

1998-01-01

The possibility of changing the surface structure of chromium tool steel has been considered. The given properties were reached through the surface remelting by electron beam with following tempering of strengthened layer. The found distinguished zones with different structure and properties are formed as the result of this treatment. It is shown that for hipereutectoid steel the thermal furnace annealing at 300 deg C is necessary for strengthened surface layer forming after electron beam remelting. The same result can be had by means of short-term heating with electronic beam up to higher temperatures, but is not higher A 1 . The evaluation of temperature fields was carried out by numerical solution of nonstationary heat conductivity equation

Electronic and Spectral Properties of RRhSn (R = Gd, Tb) Intermetallic Compounds

Science.gov (United States)

Knyazev, Yu. V.; Lukoyanov, A. V.; Kuz'min, Yu. I.; Gupta, S.; Suresh, K. G.

2018-02-01

The investigations of electronic structure and optical properties of GdRhSn and TbRhSn were carried out. The calculations of band spectrum, taking into account the spin polarization, were performed in a local electron density approximation with a correction for strong correlation effects in 4f shell of rare earth metal (LSDA + U method). The optical studies were done by ellipsometry in a wide range of wavelengths, and the set of spectral and electronic characteristics was determined. It was shown that optical absorption in a region of interband transitions has a satisfactory explanation within a scope of calculations of density of electronic states carried out.

The Effects of Heteroatom Adsorption on the Electronic Properties of Phosphorene

Directory of Open Access Journals (Sweden)

Mengyao Sun

2017-01-01

Full Text Available A new 2D material, phosphorene, has several remarkable advantages; various superiorities make phosphorene a research hotspot. This paper provides comprehensive information about the structure and electronic and magnetic properties of phosphorene adsorbed with atoms, including alkali and alkaline-earth metal atoms, nonmetallic atoms, noble metal atoms, and transition-metal atoms. Phosphorene adsorbed with alkali and alkaline-earth metal atoms, such as Li and Na adatoms, becomes an n-type semiconductor, while phosphorene adsorbed with Be and Mg atoms becomes a p-type semiconductor. In view of nonmetallic adatoms (B, C, N, and O, the B adatom decorated phosphorene becomes metallic, the band gap of phosphorene adsorbed with C adatom decreases, and the phosphorene is p-type with N adatom, while the electronic property of O adatom adsorption case is affected slightly. Regarding noble metal adatoms adsorption condition, the Ag adatom makes phosphorene a n-type semiconductor, the Au adatom induces phosphorene to have a magnetism of 1 μB, and the electronic property of phosphorene is changed by adsorbing with Pt adatom. Among transition-metal adatoms, such as Fe, Ni, Co, Cu, and Zn adatoms, the band gap is reduced when Fe/Ni adatom adheres to the surface of phosphorene, The Co adsorbed phosphorene turns into a polar-gapless semiconductor and phosphorene is proved to be n-type with Cu adatom, but it is testified that the Zn atom is not suitable to adsorb on the phosphorene.

Acceptors in cadmium telluride. Identification and electronic structure

International Nuclear Information System (INIS)

Molva, E.

1983-11-01

It is shown that electronic properties of CdTe are determined by impurities more than by intrinsic defects like vacancies or interstitials in Cd or Te contrary to classical theories. These results are based on annealing, diffusion, implantation and electron irradiation at 4 K. Centers appearing in treated samples are accurately identified by photoluminescence, cathodoluminescence infra-red absorption, electrical measurements and magneto-optic properties. Acceptors identified are Li, Na, Cu, Ag and Au impurities in Cd and N, P and As in Te. Energy levels of all acceptors and fine structure of excitons are determined [fr

Electronic property measurements for piezoelectric ceramics. Technical notes

International Nuclear Information System (INIS)

Cain, M.; Stewart, M.; Gee, M.

1998-01-01

A series of measurement notes are presented, with emphasis placed on the technical nature of the testing methodology, for the determination of key electronic properties for piezoelectric ceramic materials that are used as sensors and actuators. The report is segmented into 'sections' that may be read independently from the rest of the report. The following measurement issues are discussed: Polarisation/Electric field (PE) loop measurements including a discussion of commercial and an in-house constructed system that measures PE loops; Dielectric measurements at low and high stress application, including some thermal and stress dependency modelling of piezo materials properties, developed at NPL; Strain measurement techniques developed at CMMT; Charge measurement techniques suitable for PE loop and other data acquisition; PE loop measurement and software analysis developed at CMMT and Manchester University. The primary objective of this report is to provide a framework on which the remainder of the testing procedures are to be developed for measurements of piezoelectric properties at high stress and stress rate. These procedures will be the subject of a future publication. (author)

Electronic and magnetic properties of BNC nanoribbons: a detailed computational study

International Nuclear Information System (INIS)

Basheer, Ershaad Ahamed; Parida, Prakash; Pati, Swapan K

2011-01-01

Using density functional theory (DFT), we perform a systematic study of the electronic structure of zigzag edge BNC nanoribbons, which have an equal number of boron, carbon and nitrogen atoms. We study two nanoribbon structures. One of them is terminated by carbon and nitrogen atoms on opposite edges, whereas the other is terminated by carbon and boron atoms on opposite edges. We explore the effect of passivation of the edge atoms on the electronic and magnetic properties of the nanoribbons. We also evaluate the changes in these effects brought about by varying the width of the nanoribbons. Our results show that, for ribbons of small width, the ones with a boron edge show semiconducting behaviour regardless of the nature of edge passivation, whereas nitrogen-edged nanoribbons display a range of conduction properties including half-metallic, metallic and semiconducting properties depending on the nature of edge passivation. On the other hand, ribbons of larger width show metallic behaviour. We also study the effect of external electric fields on the band structure of both boron-edged and nitrogen-edged nanoribbons and the trends in these effects with varying width. We find that both boron- and nitrogen-edged nanoribbons retain their zero-field conduction properties even in the presence of an electric field directed from the boron/nitrogen edge to the carbon edge. Our transport study of hydrogen-passivated carbon- and nitrogen-edged zigzag BNC nanoribbons reveals strong spin-filter properties.

Novel spin-electronic properties of BC{sub 7} sheets induced by strain

Energy Technology Data Exchange (ETDEWEB)

Xu, Lei; Dai, ZhenHong, E-mail: zhdai@ytu.edu.cn; Sui, PengFei; Sun, YuMing; Wang, WeiTian [Computational Physics Laboratory, Institute of Opto-Electronic Information Science and Technology, Yantai University, Yantai 264005 (China)

2014-11-01

Based on first-principles calculations, the authors have investigated the electronic and magnetic properties of BC{sub 7} sheets with different planar strains. It is found that metal–semiconductor transition appears at the biaxial strain of 15.5%, and the sheets are characteristic of spin-polarized semiconductor with a zero band-gap. The band-gap rapidly increases with strain, and reaches a maximum value of 0.60 eV at the strain of 20%. Subsequently, the band-gap decreases until the strain reaches up to 22% and shows a semiconductor-half metal transformation. It will further present metal properties until the strain is up to the maximum value of 35%. The magnetic moments also have some changes induced by biaxial strain. The numerical analysis shows that the two-dimensional distortions have great influences on the magnetic moments. The novel spin-electronic properties make BC{sub 7} sheets have potential applications in future spintronic nanodevices.

Substituent effects on geometric and electronic properties of iron tetraphenylporphyrin: a DFT investigation.

Science.gov (United States)

Wei, Lu; She, Yuanbin; Yu, Yanmin; Yao, Xiaoqian; Zhang, Suojiang

2012-06-01

To investigate the effects of the substituents, substituent positions and axial chloride ligand on the geometric and electronic properties of the iron tetraphenylporphyrin (FeTPP), a series of the substituented iron tetraphenylporphyrins and their chlorides, FeT(o/p-R)PP and FeT(o/p-R)PPCl (R = -H, -Cl, -NO(2), -OH, -OCH(3)), were systematically calculated without any symmetry constraint by using DFT method. For geometric structure, the substituent position and axial Cl ligand change the configuration of the iron porphyrin obviously. The ortho-substituents prefer making the phenyls perpendicular to the porphyrin ring; the axial chloride draws the central Fe ion ~0.500 Å out of the porphyrin plane toward the ligand. With regard to electronic properties, it is found that E(LUMO) could be related to the catalytic activity. The electron-withdrawing group always lowers the energies of both frontier orbitals, while the electron-donating one heightens them simultaneously, but they affect the E(HOMO) and E(LUMO) in the same sequence, -NO(2) < -Cl < -H < -OH < -OCH(3). The substituent effects on the central Fe ion were explored by calculating NBO charge distribution, spin density and natural electron configuration.

Ab initio calculation of the electronic and optical properties of solid pentacene

International Nuclear Information System (INIS)

Tiago, Murilo L.; Northrup, John E.; Louie, Steve G.

2002-01-01

The optical and electronic properties of crystalline pentacene are studied, using a first-principles Green's-function approach. The quasiparticle energies are calculated within the GW approximation and the electron-hole excitations are computed by solving the Bethe-Salpeter equation. We investigate the role of polymorphism on the electronic energy gap and linear optical spectrum by studying two different crystalline phases: the solution-phase structure and the vapor-phase structure. charge-transfer excitons are found to dominate the optical spectrum. Excitons with sizable binding energies are predicted for both phases

Electronic, mechanical and dielectric properties of silicane under tensile strain

International Nuclear Information System (INIS)

Jamdagni, Pooja; Sharma, Munish; Ahluwalia, P. K.; Kumar, Ashok; Thakur, Anil

2015-01-01

The electronic, mechanical and dielectric properties of fully hydrogenated silicene i.e. silicane in stable configuration are studied by means of density functional theory based calculations. The band gap of silicane monolayer can be flexibly reduced to zero when subjected to bi-axial tensile strain, leading to semi-conducting to metallic transition, whereas the static dielectric constant for in-plane polarization increases monotonically with increasing strain. Also the EEL function show the red shift in resonance peak with tensile strain. Our results offer useful insight for the application of silicane monolayer in nano-optical and electronics devices

Quasiparticle electronic and optical properties of the Si-Sn system

International Nuclear Information System (INIS)

Jensen, Rasmus V S; Pedersen, Thomas G; Larsen, Arne N

2011-01-01

The Si 1-x Sn x material system is an interesting candidate for an optically active material compatible with Si. Based on density functional theory with quasiparticle corrections we calculate the electronic band structure of zinc-blende SiSn under both compressive and tensile strain. At 2.2% tensile strain the band gap becomes direct with a magnitude of 0.85 eV. We develop an accurate tight-binding parameterization of the electronic structure and calculate the optical properties of SiSn. Furthermore, the silicide SiSn 2 is investigated and found to have metallic character. (paper)

Electronic Structure and Optical Properties Of EuIn2P2

KAUST Repository

Singh, Nirpendra; Schwingenschlö gl, Udo; Rhee, J. Y.

2011-01-01

The electronic structures and, optical and magneto‐optical properties of a newly found Zintl compound EuIn2P2 have been investigated within the density‐functional theory using the highly precise full‐potential linear‐augmented‐plane‐wave method

Change of the functional properties in polysaccharides irradiated by electron beam

International Nuclear Information System (INIS)

Sakaue, Kazushi; Murata, Yoshiyuki; Tada, Mikiro; Hayashi, Toru; Todoriki, Setsuko; Asai, Kazuo

1998-01-01

Polysaccharides widely used in the food industry were studied in terms of sterilization of bacteria by irradiation. 12 items of polysaccharides irradiated by electron beam ware investigated for bacteria count and the functional property of pH, gel strength, bloom and viscosity. This study aims to determine the sterilization effect by absorption dose and the applicability of the electron beam irradiation toward polysaccharides. Results shows that 1) Over 5kGy absorption dose are enough to be able to sterilize bacteria in the polysaccharide themselves. 2) We reconfirm that Arabic gum will be applicable for the electron beam irradiation, which has been used in some foreign countries. 3) Electron beam irradiation will be useful for Gellan gum b (acetyl type), as gelling agents in the food application. (author)

Electronic and optical properties of AgAlO{sub 2}: A first-principles study

Energy Technology Data Exchange (ETDEWEB)

Bhamu, K.C., E-mail: kcbhamu85@gmail.com; Priolkar, K.R.

2017-04-01

In this paper, we present electronic and optical properties of silver-based delafossite compound AgAlO{sub 2} (AAO). For the electronic properties, we have computed band structure and density of states. The origin of band structure is elucidated in terms of density of states. A significant contribution in band structure comes from Ag-4d and O-2p states around the Fermi level. The estimated band gap shows the indirect semiconducting nature of AAO having the band gap value of 2.34 eV. For the optical properties, we have calculated frequency dependent dielectric functions. The peaks in the imaginary component of dielectric function are explained by electronic transitions in the dispersion relation. Our computed results are in agreement with those available in the literature. The wide band gap and hence transparency for the UV and visible incident light photons makes AAO a precious material for transparent electronics. - Highlights: • Applied different-different types of exchange-correlations and potentials. • Becke–Johnson with Hubbard potential (BJ + U) is better for 2H-AgAlO{sub 2}. • Band gap is in reasonable agreement with experimentally reported. • Origin of energy bands is elucidated in terms of density of states. • 2H-AgAlO{sub 2} is a promising candidate for transparent electronics.

Structural, electronic and magnetic properties of chevron-type graphene, BN and BC{sub 2}N nanoribbons

Energy Technology Data Exchange (ETDEWEB)

Guerra, T.; Azevedo, S. [Departamento de Física/CCEN, Universidade Federal da Paraíba, Caixa Postal 5008, 58051-900 João Pessoa, PB (Brazil); Kaschny, J.R. [Instituto Federal da Bahia-Campus Vitória da Conquista, Caixa Postal 3150, 45075-265 Vitória da Conquista, BA (Brazil)

2017-04-15

Graphene nanoribbons are predicted to be essential components in future nanoelectronics. The size, edge type, arrangement of atoms and width of nanoribbons drastically change their properties. Boronnitrogencarbon nanoribbons properties are not fully understood so far. In the present contribution it was investigated the structural, electronic and magnetic properties of chevron-type carbon, boron nitride and BC{sub 2}N nanoribbons, using first-principles calculations. The results indicate that the structural stability is closely related to the discrepancies in the bond lengths, which can induce structural deformations and stress. Such nanoribbons present a wide range of electronic behaviors, depending on their composition and particularities of the atomic arrangement. A net magnetic moment is found for structures that present carbon atoms at the nanoribbon borders. Nevertheless, the calculated magnetic moment depends on the peculiarities of the symmetric arrangement of atoms and imbalance of carbon atoms between different sublattices. It was found that all structures which have a significant energy gap do not present magnetic moment, and vice-versa. Such result indicates the strong correlation between the electronic and magnetic properties of the chevron-type nanoribbons. - Highlights: • Small discrepancies between distinct bond lengths can influence the formation energy of the BC{sub 2}N nanoribbons. • The electronic behavior of the BC{sub 2}N chevron-type nanoribbons depends on the atomic arrangement and structural symmetries. • There is a strong correlation between the electronic and magnetic properties for the BC{sub 2}N structures.

Properties of commercial PVC-films with respect to electron dosimetry

International Nuclear Information System (INIS)

Miller, A.; Liqing, X.

1985-05-01

The properties of three commercially available polyvinyl chloride (PVC) film supplies and one made without additives were tested with respects to their application as routine dose monitors at electron accelerators. Dose fractionation was found to increase the response and the post-irradiation heat treatment was very critical for some of the films. (author)

Electronic and magnetic properties of digitally Ti doped InP: A first principles study

International Nuclear Information System (INIS)

Rahman, Gul; Cho, Sunglae; Hong, Soon Cheol

2008-01-01

Using the full-potential linearized augmented plane wave method within the generalized gradient approximation, we study the electronic and the magnetic properties of digitally Ti doped InP. It is quite interesting that digitally Ti-doped InP system shows half metallic ferromagnetism even though both bulk zinc blende TiP and InP are paramagnetic. We also investigate the electronic and the magnetic properties as a function of spacer layer thickness. Their properties such as exchange coupling constant and atomic projected density of states are more or less independent of the InP thickness. Spin density contour maps indicate that the spin-polarization is confined within the TiP plane. The system may show a highly anisotropic property in spin-polarized transport. (copyright 2008 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

Electronic grain boundary properties in polycrystalline Cu(In,Ga)Se{sub 2} semiconductors for thin film solar cells

Energy Technology Data Exchange (ETDEWEB)

Baier, Robert

2012-06-25

Solar cells based on polycrystalline Cu(In,Ga)Se{sub 2} (CIGSe) thin film absorbers reach the highest energy conversion efficiency among all thin film solar cells. The record efficiency is at least partly attributed to benign electronic properties of grain boundaries (GBs) in the CIGSe layers. However, despite a high amount of research on this phenomenon the underlying physics is not sufficiently understood. This thesis presents an elaborate study on the electronic properties of GBs in CIGSe thin films. Kelvin probe force microscopy (KPFM) was employed to investigate the electronic properties of GBs in dependence of the Ga-content. Five CIGSe thin lms with various Ga-contents were grown by means of similar three stage co-evaporation processes. Both as grown as well as chemically treated (KCN etched) thin films were analyzed. The chemical treatment was employed to remove surface oxides. No difference in electronic GB properties was found with or without the chemical treatment. Therefore, we conclude that a moderate surface oxidation does not alter the electronic properties of GBs. In general, one can observe significant variations of electronic potential barriers at GBs. Under consideration of the averaging effect of the work function signal of nanoscale potential distributions in KPFM measurements which was quantified in the course of this thesis both positive and negative potential barriers in a range between ∼-350 mV and ∼+450 mV were detected. Additionally, variations in the defect densities at GBs between ∼3.1 x 10{sup 11} cm{sup -2} and ∼2.1 x 10{sup 12} cm{sup -2} were found. However, no correlation between the electronic properties of GBs and the Ga-content of CIGSe thin films was discovered. Consequently, one cannot explain the drop in device efficiency observed for CIGSe thin film solar cells with a high Ga-content by a change of the electronic properties of GBs. Combined KPFM and electron backscatter diffraction measurements were employed for the

Electronic monitoring of adherence to inhaled corticosteroids: an essential tool in identifying severe asthma in children.

Science.gov (United States)

Jochmann, Anja; Artusio, Luca; Jamalzadeh, Angela; Nagakumar, Prasad; Delgado-Eckert, Edgar; Saglani, Sejal; Bush, Andrew; Frey, Urs; Fleming, Louise J

2017-12-01

International guidelines recommend that severe asthma can only be diagnosed after contributory factors, including adherence, have been addressed. Accurate assessment of adherence is difficult in clinical practice. We hypothesised that electronic monitoring in children would identify nonadherence, thus delineating the small number with true severe asthma.Asthmatic children already prescribed inhaled corticosteroids were prospectively recruited and persistence of adherence assessed using electronic monitoring devices. Spirometry, airway inflammation and asthma control were measured at the start and end of the monitoring period.93 children (62 male; median age 12.4 years) were monitored for a median of 92 days. Median (range) monitored adherence was 74% (21-99%). We identified four groups: 1) good adherence during monitoring with improved control, 24% (likely previous poor adherence); 2) good adherence with poor control, 18% (severe therapy-resistant asthma); 3) poor adherence with good control, 26% (likely overtreated); and 4) poor adherence with poor control, 32%. No clinical parameter prior to monitoring distinguished these groups.Electronic monitoring is a useful tool for identifying children in whom a step up in treatment is indicated. Different approaches are needed in those who are controlled when adherent or who are nonadherent. Electronic monitoring is essential in a paediatric severe asthma clinic. Copyright ©ERS 2017.

Unique Intramolecular Electronic Communications in Mono-ferrocenylpyrimidine Derivatives: Correlation between Redox Properties and Structural Nature

International Nuclear Information System (INIS)

Xiang, Debo; Noel, Jerome; Shao, Huibo; Dupas, Georges; Merbouh, Nabyl; Yu, Hua-Zhong

2015-01-01

Highlights: • Unique intramolecular electronic communications (electron withdrawing and π-bond delocalization effects) exist in the mono-ferrocenylpyrimidine derivatives. • The redox potential shift correlates the pyrimidine ring torsion angle with the extent of electron delocalization. • The correlation between redox properties and structural nature in mono-ferrocenylpyrimidine derivatives is evident. - Abstract: The correlation between redox properties and structural nature in a complete set of mono-ferrocenylpyrimidine derivatives (2-ferrocenylpyrimidine, 2-FcPy; 4-ferrocenylpyrimidine, 4-FcPy; 5-ferrocenylpyrimidine, 5-FcPy) was evaluated by investigating the intramolecular electronic communications. Both conventional electrochemical measurements in organic solvents and thin-film voltammetric studies of these compounds were carried out. It was discovered that their formal potentials are significantly different from each other, and shift negatively in the order of 4-FcPy > 5-FcPy > 2-FcPy. This result suggests that the intramolecular electronic communication is dictated by the delocalization effect of the π-bonding systems in 2-FcPy, and that the electron-withdrawing effect of the nitrogen atoms in the pyrimidine ring plays the key role in 4-FcPy and 5-FcPy. The single crystal X-ray structure analyis and Density Functional Theory (DFT) calculation provided additional evidence (e.g., different torsion angles between the cyclopentadienyl and pyrimidine rings) to support the observed correlation between the redox properties and structural nature

A theoretical study of structural and electronic properties of pentacene/Al(100) interface.

Science.gov (United States)

Saranya, G; Nair, Shiny; Natarajan, V; Kolandaivel, P; Senthilkumar, K

2012-09-01

The first principle calculations within the framework of density functional theory have been performed for the pentacene molecule deposited on the aluminum Al(100) substrate to study the structural and electronic properties of the pentacene/Al(100) interface. The most stable configuration was found at bridge site with 45° rotation of the pentacene molecule on Al(100) surface with a vertical distance of 3.4 Å within LDA and 3.8 Å within GGA functionals. The calculated adsorption energy reveals that the adsorption of pentacene molecule on Al(100) surface is physisorption. For the stable adsorption geometry the electronic properties such as density of states (DOS), partial density of states (PDOS), Mulliken population analysis and Schottky barrier height are studied. The analysis of atomic charge, DOS and PDOS show that the charge is transferred from the Al(100) surface to pentacene molecule, and the transferred charge is about -0.05 electrons. For the adsorbed system, the calculated Schottky barrier height for hole and electron transport is 0.27 and 1.55 eV, respectively. Copyright © 2012 Elsevier Inc. All rights reserved.

Role of scanning electron microscopy in identifying drugs used in medical practice.

Science.gov (United States)

Fazil Marickar, Y M; Sylaja, N; Koshy, Peter

2009-10-01

Several plant preparations are administered for treatment of stone disease without scientific basis. This paper presents the results of in vitro and animal experimental studies using scanning electron microscopy (SEM) in the identification of the therapeutic properties of trial drugs in medicine. In the first set of the study, urinary crystals namely calcium oxalate monohydrate and calcium oxalate dehydrate were grown in six sets of Hane's tubes in silica gel medium. Trial drugs namely scoparia dulcis Lynn, musa sapiens and dolicos biflorus were incorporated in the gel medium to identify the dopant effect of the trial drugs on the size and extent of crystal column growth. The changes in morphology of crystals were studied using SEM. In the second set, six male Wistar rats each were calculogenised by administering sodium oxalate and ethylene glycol and diabetised using streptozotocin. The SEM changes of calculogenisation were studied. The rats were administered trial drugs before calculogenisation or after. The kidneys of the rats studied under the scanning electron microscope showed changes in tissue morphology and crystal deposition produced by calculogenisation and alterations produced by addition of trial drugs. The trial drugs produced changes in the pattern of crystal growth and in the crystal morphology of both calcium oxalate monohydrate and calcium oxalate dihydrate grown in vitro. Elemental distribution analysis showed that the crystal purity was not altered by the trial drugs. Scoparia dulcis Lynn was found to be the most effective anticalculogenic agent. Musa sapiens and dolicos biflorus were found to have no significant effect in inhibiting crystal growth. The kidneys of rats on calculogenisation showed different grades of crystals in the glomerulus and interstitial tissues, extrusion of the crystals into the tubular lumen, collodisation and tissue inflammatory cell infiltration. Scoparia dulcis Lynn exhibited maximum protector effect against the

Electronic properties of polycrystalline graphene under large local strain

International Nuclear Information System (INIS)

He, Xin; Tang, Ning; Duan, Junxi; Mei, Fuhong; Meng, Hu; Lu, Fangchao; Xu, Fujun; Yang, Xuelin; Gao, Li; Wang, Xinqiang; Shen, Bo; Ge, Weikun

2014-01-01

To explore the transport properties of polycrystalline graphene under large tensile strain, a strain device has been fabricated using piezocrystal to load local strain onto graphene, up to 22.5%. Ionic liquid gate whose capability of tuning carrier density being much higher than that of a solid gate is used to survey the transfer characteristics of the deformed graphene. The conductance of the Dirac point and field effect mobility of electrons and holes is found to decrease with increasing strain, which is attributed to the scattering of the graphene grain boundaries, the strain induced change of band structure, and defects. However, the transport gap is still not opened. Our study is helpful to evaluate the application of graphene in stretchable electronics.

Investigation of structural, electronic and anisotropic elastic properties of Ru-doped WB{sub 2} compound by increased valence electron concentration

Energy Technology Data Exchange (ETDEWEB)

Surucu, Gokhan, E-mail: g_surucu@yahoo.com [Ahi Evran University, Department of Electric and Energy, 40100, Kirsehir (Turkey); Gazi University, Photonics Application and Research Center, 06500, Ankara (Turkey); Kaderoglu, Cagil [Ankara University, Department of Engineering Physics, 06100, Ankara (Turkey); Deligoz, Engin; Ozisik, Haci [Aksaray University, Department of Physics, 68100, Aksaray (Turkey)

2017-03-01

First principles density functional theory (DFT) calculations have been used to investigate the structural, anisotropic elastic and electronic properties of ruthenium doped tungsten-diboride ternary compounds (W{sub 1−x}Ru{sub x}B{sub 2}) for an increasing molar fraction of Ru atom from 0.1 to 0.9 by 0.1. Among the nine different compositions, W{sub 0.3}Ru{sub 0.7}B{sub 2} has been found as the most stable one due to the formation energy and band filling theory calculations. Moreover, the band structures and partial density of states (PDOS) have been computed for each x composition. After obtaining the elastic constants for all x compositions, the secondary results such as Bulk modulus, Young’s modulus, Poisson’s ratio, Shear modulus, and Vickers Hardness of polycrystalline aggregates have been derived and the relevant mechanical properties have been discussed. In addition, the elastic anisotropy has been visualized in detail by plotting the directional dependence of compressibility, Poisson ratio, Young’s and Shear moduli. - Highlights: • Effects of Ru substitution in WB{sub 2} using increased valence electron concentration. • Structural, electronic, mechanic and elastic properties for increasing Ru content. • Considered alloys are incompressible, brittle, stiffer and high hard materials.

Electronic properties of adsorbates and clean surfaces of metals and semiconductors

International Nuclear Information System (INIS)

Lecante, J.

1980-01-01

This paper surveys recent progress in experimental studies on electronic properties of adsorbates and clean metal surfaces. Electron spectroscopy and particularly angle resolved photoelectron spectroscopy appears to be a very powerful tool to get informations on electronic levels of adsorbates or clean surfaces. Moreover this technique may also give informations about the atomic geometry of the surface. Experimental investigation about surface plasmons, surface states, core level shifts are presented for clean surfaces. As examples of adsorbate covered surfaces two typical cases are chosen: two dimensional band structure and oriented molecules. Finally the photoelectron diffraction may be used for surface structure determination either in the case of an adsorbate or a clean metal surface [fr

Structure and properties of parts produced by electron-beam additive manufacturing

Science.gov (United States)

Klimenov, Vasilii; Klopotov, Anatolii; Fedorov, Vasilii; Abzaev, Yurii; Batranin, Andrey; Kurgan, Kirill; Kairalapov, Daniyar

2017-12-01

The paper deals with the study of structure, microstructure, composition and microhardness of a tube processed by electron-beam additive manufacturing using optical and scanning electron microscopy. The structure and macrodefects of a tube made of Grade2 titanium alloy is studied using the X-ray computed tomography. The principles of layer-by-layer assembly and boundaries after powder sintering are set out in this paper. It is found that the titanium alloy has two phases. Future work will involve methods to improve properties of created parts.

Structural and electronic properties of Er-monopnictides under high pressure

Energy Technology Data Exchange (ETDEWEB)

Pandit, Premlata, E-mail: lataprem29@gmail.co [Department of Physics, Barkatullah University, Bhopal, Madhya Pradesh 462026 (India); Srivastava, Vipul [Department of Physics, Oriental Institute of Science and Technology, Thakral Nagar, Bhopal (India); Rajagopalan, M. [Crystal Growth Centre, Anna University, Chennai 600 025 (India); Sanyal, Sankar P. [Department of Physics, Barkatullah University, Bhopal, Madhya Pradesh 462026 (India)

2010-05-01

We present the results of theoretical calculations on the structural, magnetic and electronic properties of Er-monopnictides using self-consistent first principles tight-binding linear-muffin-tin-orbital (TB-LMTO) method within the atomic-sphere approximation (ASA). Both spin-polarized and non-spin-polarized calculations are performed to check the magnetic stability of these compounds. We find that ErN, ErP and ErAs are metallic in ferromagnetic (FM) phase in both the spin channels and stable in NaCl-type (B{sub 1}) structure at ambient pressure. We predict NaCl-type (B{sub 1}) to CsCl-type (B{sub 2}) structural phase transition in ErN, ErP and ErAs at pressures of 146.1, 60.2 and 53.2 GPa, respectively and remain metallic ferromagnetic at high pressure. We calculate equilibrium lattice constants (a), bulk modulus (B), magnetic moments (mu{sub B}) and electronic properties of these compounds in B{sub 1} and B{sub 2} phases and compare with available experimental and theoretical results.

Structural, electronic, and optical properties of GaInO{sub 3}: A hybrid density functional study

Energy Technology Data Exchange (ETDEWEB)

Wang, V., E-mail: wangvei@icloud.com; Ma, D.-M.; Liu, R.-J.; Yang, C.-M. [Department of Applied Physics, Xi' an University of Technology, Xi' an 710054 (China); Xiao, W. [State Key Lab of Nonferrous Metals and Processes, General Research Institute for Nonferrous Metals, Beijing 100088 (China)

2014-01-28

The structural, electronic, and optical properties of GaInO{sub 3} have been studied by first-principles calculations based on Heyd-Scuseria-Ernzerhof hybrid functional theory. The optical properties, including the optical reflectivity, refractive index, extinction coefficient, absorption coefficient, and electron energy loss are discussed for radiation up to 60 eV together with the calculated electronic structure. Our results predicted that GaInO{sub 3} displays good transparency over the whole vision region, which is in good agreement with the experimental data available in the literature.

Electronic properties of antiferromagnetic UBi2 metal by exact exchange for correlated electrons method

Directory of Open Access Journals (Sweden)

E Ghasemikhah

2012-03-01

Full Text Available This study investigated the electronic properties of antiferromagnetic UBi2 metal by using ab initio calculations based on the density functional theory (DFT, employing the augmented plane waves plus local orbital method. We used the exact exchange for correlated electrons (EECE method to calculate the exchange-correlation energy under a variety of hybrid functionals. Electric field gradients (EFGs at the uranium site in UBi2 compound were calculated and compared with the experiment. The EFGs were predicted experimentally at the U site to be very small in this compound. The EFG calculated by the EECE functional are in agreement with the experiment. The densities of states (DOSs show that 5f U orbital is hybrided with the other orbitals. The plotted Fermi surfaces show that there are two kinds of charges on Fermi surface of this compound.

Forecasting of physicochemical properties of rare earth sesquioxides on the base of their electronic structure in condensed state using electronic computer

International Nuclear Information System (INIS)

Kutolin, S.A.; Kotyukov, V.I.; Komarova, S.N.; Smirnova, E.G.

1980-01-01

A functional dependence between physicochemical properties of rare earth sesquioxides and energy state of rare earth atom sublattice valent electrons in sesquioxides is found out. The results of calculation of a simplified zone strucrure of rare earth sesquioxides are presented. The energy of the band of metal sublattice valent electrons for rare earth oxides is presented by the Chebyshev coefficients and polynomials and is calculated in the atomic units of mass. The density, melting points, standard change of enthalpy entropy, free energy, specific heat, standard entropy, forbidden zone width, static permitivity with a relative error of 10-12%, and thermal value of seeming activation energy, tangent of a dielectric losses angle, puncture voltage in rare earth oxides with a relative error of 20% are calculated on the base of calculation of electronic structure of rare earth sesquioxide in a condensed state and regression equations of calculation of oxide physicochemical properties. It is shown that only the Chebyshev coefficients determining the metal sublattice electronic structure in an oxide are ''information'' ones, i e. they contribute into the quantitative description of the system

Organic/metal interfaces. Electronic and structural properties

Energy Technology Data Exchange (ETDEWEB)

Duhm, Steffen

2008-07-17

This work addresses several important topics of the field of organic electronics. The focus lies on organic/metal interfaces, which exist in all organic electronic devices. Physical properties of such interfaces are crucial for device performance. Four main topics have been covered: (i) the impact of molecular orientation on the energy levels, (ii) energy level tuning with strong electron acceptors, (iii) the role of thermodynamic equilibrium at organic/ organic homo-interfaces and (iv) the correlation of interfacial electronic structure and bonding distance. To address these issues a broad experimental approach was necessary: mainly ultraviolet photoelectron spectroscopy was used, supported by X-ray photoelectron spectroscopy, metastable atom electron spectroscopy, X-ray diffraction and X-ray standing waves, to examine vacuum sublimed thin films of conjugated organic molecules (COMs) in ultrahigh vacuum. (i) A novel approach is presented to explain the phenomenon that the ionization energy in molecular assemblies is orientation dependent. It is demonstrated that this is due to a macroscopic impact of intramolecular dipoles on the ionization energy in molecular assemblies. Furthermore, the correlation of molecular orientation and conformation has been studied in detail for COMs on various substrates. (ii) A new approach was developed to tune hole injection barriers ({delta}{sub h}) at organic/metal interfaces by adsorbing a (sub-) monolayer of an organic electron acceptor on the metal electrode. Charge transfer from the metal to the acceptor leads to a chemisorbed layer, which reduces {delta}{sub h} to the COM overlayer. This concept was tested with three acceptors and a lowering of {delta}{sub h} of up to 1.2 eV could be observed. (iii) A transition from vacuum-level alignment to molecular level pinning at the homo-interface between a lying monolayer and standing multilayers of a COM was observed, which depended on the amount of a pre-deposited acceptor. The

Analysis of the valence electronic structures and calculation of the physical properties of Fe,Co,and Ni

Institute of Scientific and Technical Information of China (English)

无

2009-01-01

The valence electronic structures of Fe, Co and Ni have been investigated with Empirical Electron Theory of Solids and Molecules. The magnetic moments, Curie temperature, cohesive energy and melting point have been calculated according to the valence electronic structure. These calculations fit the experimental data very well. Based on the calculations, the magnetic moments are proportional to the number of 3d magnetic electrons. Curie temperatures are related to the magnetic electrons and the bond lengths between magnetic atoms. Cohesive energies increase with the increase of the number of covalent electrons, and the decrease of the number of magnetic and dumb pair electrons. The melting point is mainly related to the number of covalent electron pairs distributed in the strongest bond. The contribution from the lattice electrons is very small, the dumb pair electrons weaken the melting point; however, the contribution to melting point of the magnetic electrons can be neglected. It reveals that the magnetic and thermal properties are closely related to the valence electronic structures, and the changes or transitions between the electrons obviously affect the physical properties.

An ab-initio study of mechanical, dynamical and electronic properties of MgEu intermetallic

Science.gov (United States)

Kumar, S. Ramesh; Jaiganesh, G.; Jayalakshmi, V.

2018-04-01

The theoretical investigation on the mechanical, dynamical and electronic properties of MgEu in CsCl-type structure has been carried out through the ab-initio calculations within the framework of the density functional theory and the density functional perturbation theory. For the purpose, Vienna Ab initio Simulation Package and Phonopy packages were used. Our calculated ground-state properties of MgEu are in good agreement with other available results. Our computed elastic constants and phonon spectrum results suggest that MgEu is mechanically and dynamically stable up to 5 GPa. The thermodynamic quantities as a function of temperatures are also reported and discussed. The band structure, density of states and charge density also calculated to understand the electronic properties of MgEu.

Adsorption and electronic properties of pentacene on thin dielectric decoupling layers.

Science.gov (United States)

Koslowski, Sebastian; Rosenblatt, Daniel; Kabakchiev, Alexander; Kuhnke, Klaus; Kern, Klaus; Schlickum, Uta

2017-01-01

With the increasing use of thin dielectric decoupling layers to study the electronic properties of organic molecules on metal surfaces, comparative studies are needed in order to generalize findings and formulate practical rules. In this paper we study the adsorption and electronic properties of pentacene deposited onto h-BN/Rh(111) and compare them with those of pentacene deposited onto KCl on various metal surfaces. When deposited onto KCl, the HOMO and LUMO energies of the pentacene molecules scale with the work functions of the combined KCl/metal surface. The magnitude of the variation between the respective KCl/metal systems indicates the degree of interaction of the frontier orbitals with the underlying metal. The results confirm that the so-called IDIS model developed by Willenbockel et al. applies not only to molecular layers on bare metal surfaces, but also to individual molecules on thin electronically decoupling layers. Depositing pentacene onto h-BN/Rh(111) results in significantly different adsorption characteristics, due to the topographic corrugation of the surface as well as the lateral electric fields it presents. These properties are reflected in the divergence from the aforementioned trend for the orbital energies of pentacene deposited onto h-BN/Rh(111), as well as in the different adsorption geometry. Thus, the highly desirable capacity of h-BN to trap molecules comes at the price of enhanced metal-molecule interaction, which decreases the HOMO-LUMO gap of the molecules. In spite of the enhanced interaction, the molecular orbitals are evident in scanning tunnelling spectroscopy (STS) and their shapes can be resolved by spectroscopic mapping.

Electron beam induced modifications in flexible biaxially oriented polyethylene terephthalate sheets: Improved mechanical and electrical properties

Energy Technology Data Exchange (ETDEWEB)

Chaudhary, N. [Accelerator & Pulse Power Division, Bhabha Atomic Research Centre, Mumbai, 400 085 (India); Koiry, S.P. [Technical Physics Division, Bhabha Atomic Research Centre, Mumbai, 400 085 (India); Singh, A., E-mail: asb_barc@yahoo.com [Technical Physics Division, Bhabha Atomic Research Centre, Mumbai, 400 085 (India); Tillu, A.R. [Accelerator & Pulse Power Division, Bhabha Atomic Research Centre, Mumbai, 400 085 (India); Jha, P.; Samanta, S.; Debnath, A.K. [Technical Physics Division, Bhabha Atomic Research Centre, Mumbai, 400 085 (India); Aswal, D.K., E-mail: dkaswal@yahoo.com [Technical Physics Division, Bhabha Atomic Research Centre, Mumbai, 400 085 (India); Mondal, R.K. [Radiation Technology Development Division, Bhabha Atomic Research Centre, Mumbai, 400 085 (India); Acharya, S.; Mittal, K.C. [Accelerator & Pulse Power Division, Bhabha Atomic Research Centre, Mumbai, 400 085 (India)

2017-03-01

In the present work, we have studied the effects of electron beam irradiation (with dose ranging from 2 to 32 kGy) on mechanical and electrical properties of biaxially oriented polyethylene terephthalate (BOPET) sheets. The sol-gel analysis, Fourier transformation infra-red (FTIR), X-ray photoelectron spectroscopy (XPS) characterizations of the irradiated BOPET sheets suggest partial cross-linking of PET chains through the diethylene glycol (DEG). The mechanical properties of BOPET, such as, tensile strength, Young's modulus and electrical resistivity shows improvement with increasing dose and saturate for doses >10 kGy. The improved mechanical properties and high electrical resistivity of electron beam modified BOPET sheets may have additional advantages in applications, such as, packaging materials for food irradiation, medical product sterilization and electronic industries. - Graphical abstract: Irradiation of BOPET by electron beam leads to the formation of diethylene glycol that crosslink's the PET chains, resulting in improved mechanical properties and enhanced electrical resistivity. - Highlights: • BOPET exhibit improved tensile strength/Young's modulus after e-beam exposure. • Electrical resistivity of BOPET increases after e-beam exposure. • Cross-linking of PET chains through diethylene glycol was observed after e-beam exposure.

Surface effect on the electronic and the magnetic properties of rock-salt alkaline-earth metal silicides

International Nuclear Information System (INIS)

Bialek, Beata; Lee, Jaeil

2011-01-01

An all electron ab-initio method was employed to study the electronic and the magnetic properties of the (001) surface of alkaline-earth metal silicides, CaSi, SrSi, and BaSi, in the rock-salt structure. The three compounds retain their ferromagnetic metallic properties at the surface. Due to the surface effects, the magnetism of the topmost layer is changed as compared with the bulk. This is a short-range effect. In CaSi, the magnetism of the surface layer is noticeably reduced, as compared with the bulk: magnetic moments (MMs) on both Ca and Si atoms are reduced. In SrSi (001), the polarization of electrons in the surface atoms is similar to that in the bulk atoms, and the values of MMs on the component atoms in the topmost layer do not change as much as in CaSi. In BaSi (001), the magnetic properties of Si surface atoms are enhanced slightly, and the magnetism of Ba atoms is not affected considerably by the surface effect. The calculated densities of states confirm the short-range effect of the surface on the electronic properties of the metal silicides.

Study of structural and electronic transport properties of Ce-doped ...

Indian Academy of Sciences (India)

Abstract. The structural and electronic transport properties of La1−x Cex MnO3 (x =0.0–1.0) have been studied. All the samples exhibit orthorhombic crystal symmetry and the unit cell volume de- creases with Ce doping. They also make a metal–insulator transition (MIT) and transition temper- ature increases with increase in ...

Electron transport properties of degenerate n-type GaN prepared by pulsed sputtering

Science.gov (United States)

Ueno, Kohei; Fudetani, Taiga; Arakawa, Yasuaki; Kobayashi, Atsushi; Ohta, Jitsuo; Fujioka, Hiroshi

2017-12-01

We report a systematic investigation of the transport properties of highly degenerate electrons in Ge-doped and Si-doped GaN epilayers prepared using the pulsed sputtering deposition (PSD) technique. Secondary-ion mass spectrometry and Hall-effect measurements revealed that the doping efficiency of PSD n-type GaN is close to unity at electron concentrations as high as 5.1 × 1020 cm-3. A record low resistivity for n-type GaN of 0.16 mΩ cm was achieved with an electron mobility of 100 cm2 V-1 s-1 at a carrier concentration of 3.9 × 1020 cm-3. We explain this unusually high electron mobility of PSD n-type GaN within the framework of conventional scattering theory by modifying a parameter related to nonparabolicity of the conduction band. The Ge-doped GaN films show a slightly lower electron mobility compared with Si-doped films with the same carrier concentrations, which is likely a consequence of the formation of a small number of compensation centers. The excellent electrical properties presented in this letter clearly demonstrate the striking advantages of the low-temperature PSD technique for growing high-quality and highly conductive n-type GaN.

Electron transport properties of degenerate n-type GaN prepared by pulsed sputtering

Directory of Open Access Journals (Sweden)

Kohei Ueno

2017-12-01

Full Text Available We report a systematic investigation of the transport properties of highly degenerate electrons in Ge-doped and Si-doped GaN epilayers prepared using the pulsed sputtering deposition (PSD technique. Secondary-ion mass spectrometry and Hall-effect measurements revealed that the doping efficiency of PSD n-type GaN is close to unity at electron concentrations as high as 5.1 × 1020 cm−3. A record low resistivity for n-type GaN of 0.16 mΩ cm was achieved with an electron mobility of 100 cm2 V−1 s−1 at a carrier concentration of 3.9 × 1020 cm−3. We explain this unusually high electron mobility of PSD n-type GaN within the framework of conventional scattering theory by modifying a parameter related to nonparabolicity of the conduction band. The Ge-doped GaN films show a slightly lower electron mobility compared with Si-doped films with the same carrier concentrations, which is likely a consequence of the formation of a small number of compensation centers. The excellent electrical properties presented in this letter clearly demonstrate the striking advantages of the low-temperature PSD technique for growing high-quality and highly conductive n-type GaN.

Investigations on the structure – Property relationships of electron beam welded Inconel 625 and UNS 32205

International Nuclear Information System (INIS)

Devendranath Ramkumar, K.; Sridhar, R.; Periwal, Saurabh; Oza, Smitkumar; Saxena, Vimal; Hidad, Preyas; Arivazhagan, N.

2015-01-01

Highlights: • Joining of dissimilar metals of Inconel 625 and UNS S32205 using electron beam welding. • Detailed structure – property relationship of dissimilar welds. • Improved metallurgical and tensile properties from the EB welding. - Abstract: The metallurgical and mechanical properties of electron beam welded Ni based superalloy Inconel 625 and UNS S32205 duplex stainless steel plates have been investigated in the present study. Interface microstructure studies divulged the absence of any grain coarsening effects or the formation of any secondary phases at the heat affected zone (HAZ) of the electron beam (EB) weldments. Tensile studies showed that the fracture occurred at the weld zone in all the trials and the average weld strength was reported to be 850 MPa. Segregation of Mo rich phases was witnessed at the inter-dendritic arms of the fusion zone. The study recommended the use of EB welding for joining these dissimilar metals by providing detailed structure – property relationships

Statistical and coherence properties of radiation from X-ray free electron lasers

International Nuclear Information System (INIS)

Saldin, E.L.; Schneidmiller, E.A.; Yurkov, M.V.

2009-12-01

We describe statistical and coherence properties of the radiation from X-ray free electron lasers (XFEL). It is shown that the X-ray FEL radiation before saturation is described with gaussian statistics. Particularly important is the case of the optimized X-ray FEL, studied in detail. Applying similarity techniques to the results of numerical simulations allowed us to find universal scaling relations for the main characteristics of an X-ray FEL operating in the saturation regime: efficiency, coherence time and degree of transverse coherence. We find that with an appropriate normalization of these quantities, they are functions of only the ratio of the geometrical emittance of the electron beam to the radiation wavelength. Statistical and coherence properties of the higher harmonics of the radiation are highlighted as well. (orig.)

Calculation of electrical transport properties and electron entanglement in inhomogeneous quantum wires

Directory of Open Access Journals (Sweden)

A A Shokri

2013-10-01

Full Text Available In this paper, we have investigated the spin-dependent transport properties and electron entanglement in a mesoscopic system, which consists of two semi-infinite leads (as source and drain separated by a typical quantum wire with a given potential. The properties studied include current-voltage characteristic, electrical conductivity, Fano factor and shot noise, and concurrence. The calculations are based on the transfer matrix method within the effective mass approximation. Using the Landauer formalism and transmission coefficient, the dependence of the considered quantities on type of potential well, length and width of potential well, energy of transmitted electron, temperature and the voltage have been theoretically studied. Also, the effect of the above-mentioned factors has been investigated in the nanostructure. The application of the present results may be useful in designing spintronice devices.

Tuning electronic properties of In2O3 nanowires by doping control

International Nuclear Information System (INIS)

Lei, B.; Li, C.; Zhang, D.; Tang, D.; Zhou, C.

2004-01-01

We present two effective routes to tune the electronic properties of single-crystalline In 2 O 3 nanowires by controlling the doping. The first method involves using different O 2 concentrations during the synthesis. Lightly (heavily) doped nanowires were produced by using high (low) O 2 concentrations, respectively, as revealed by the conductances and threshold voltages of nanowire-based field-effect transistors. Our second method exploits post-synthesis baking, as baking heavily doped nanowires in ambient air led to suppressed conduction and a positive shift of the threshold voltage, whereas baking lightly doped nanowires in vacuum displayed the opposite behavior. Our approaches offer viable ways to tune the electronic properties of many nonstoichiometric metal oxide systems such as In 2 O 3 , SnO 2 , and ZnO nanowires for various applications

Statistical and coherence properties of radiation from X-ray free electron lasers

Energy Technology Data Exchange (ETDEWEB)

Saldin, E L; Schneidmiller, E A; Yurkov, M V

2009-12-15

We describe statistical and coherence properties of the radiation from X-ray free electron lasers (XFEL). It is shown that the X-ray FEL radiation before saturation is described with gaussian statistics. Particularly important is the case of the optimized X-ray FEL, studied in detail. Applying similarity techniques to the results of numerical simulations allowed us to find universal scaling relations for the main characteristics of an X-ray FEL operating in the saturation regime: efficiency, coherence time and degree of transverse coherence. We find that with an appropriate normalization of these quantities, they are functions of only the ratio of the geometrical emittance of the electron beam to the radiation wavelength. Statistical and coherence properties of the higher harmonics of the radiation are highlighted as well. (orig.)

Electronic transport properties of fullerene functionalized carbon nanotubes: Ab initio and tight-binding calculations

DEFF Research Database (Denmark)

Fürst, Joachim Alexander; Hashemi, J.; Markussen, Troels

2009-01-01

Fullerene functionalized carbon nanotubes-NanoBuds-form a novel class of hybrid carbon materials, which possesses many advantageous properties as compared to the pristine components. Here, we report a theoretical study of the electronic transport properties of these compounds. We use both ab init...

Electronic properties of fullerenes

Energy Technology Data Exchange (ETDEWEB)

Kuzmany, H [ed.; Vienna Univ. (Austria). Inst. fuer Festkoerperphysik; Fink, J [ed.; Kernforschungszentrum Karlsruhe GmbH (Germany). Inst. fuer Nukleare Festkoerperphysik; Mehring, M [ed.; Stuttgart Univ. (Germany). Physikalisches Teilinstitut 2; Roth, S [ed.; Max-Planck-Institut fuer Festkoerperforschung, Stuttgart (Germany)

1993-01-01

Since 1991, research in the field of organic carbon materials has developed at a rapid pace due to the advent of the fullerenes and related materials. These forms of carbon are considered as a missing link between the previously discussed electroactive polymers and the oxidic superconductors. It was therefore challenging to select this topic for an international winter school in Kirchberg. Although still in its infancy, research on the physics and chemistry of fullerenes and related compounds has already led to a wealth of results, which was reflected in the wide range of topics covered and the numerous discussions which emerged at the meeting. For C[sub 60] itself, preparation methods and crystal growth techniques continue to evolve, while the understanding of the electronic and structural properties of its solid state continues to pose challenges to experimental and theoretical physicists. The ever-expanding range of higher fullerens and related materials, such as nanotubes and onions, poses a daunting but exciting task for researchers. For synthetic chemists, fullerenes represent the basis of a whole new range of synthetic compounds. The prospect of a periodic table of endohedral fullerene complexes has been discussed, and exohedrally complexed metal-fullerenes have already attracted the attention of physicists. The first endohedral materials are now available. (orig.)

Electronic properties of fullerenes

International Nuclear Information System (INIS)

Kuzmany, H.

1993-01-01

Since 1991, research in the field of organic carbon materials has developed at a rapid pace due to the advent of the fullerenes and related materials. These forms of carbon are considered as a missing link between the previously discussed electroactive polymers and the oxidic superconductors. It was therefore challenging to select this topic for an international winter school in Kirchberg. Although still in its infancy, research on the physics and chemistry of fullerenes and related compounds has already led to a wealth of results, which was reflected in the wide range of topics covered and the numerous discussions which emerged at the meeting. For C 60 itself, preparation methods and crystal growth techniques continue to evolve, while the understanding of the electronic and structural properties of its solid state continues to pose challenges to experimental and theoretical physicists. The ever-expanding range of higher fullerens and related materials, such as nanotubes and onions, poses a daunting but exciting task for researchers. For synthetic chemists, fullerenes represent the basis of a whole new range of synthetic compounds. The prospect of a periodic table of endohedral fullerene complexes has been discussed, and exohedrally complexed metal-fullerenes have already attracted the attention of physicists. The first endohedral materials are now available. (orig.)

Examining the Psychometric Properties of the Identify as a Professional Social Worker Subscale

Science.gov (United States)

Farmer, Antoinette Y.

2017-01-01

The purpose of this study was to examine the psychometric properties of the Identify as a Professional Social Worker Subscale, which assessed the Council on Social Work Education--prescribed competency "identify as a professional social worker and conduct oneself accordingly." The results of confirmatory factory analysis indicated that…

Contribution of Brazil nut shell fiber and electron-beam irradiation in thermomechanical properties of HDPE

International Nuclear Information System (INIS)

Polato, Pamella; Lorusso, Leandro Alex; Souza, Clecia de Moura; Moura, Esperidiana Augusta Barretos de; Chinellato, Anne; Rosa, Ricardo de

2010-01-01

In the present work, the influence of electron-beam irradiation on thermo-mechanical properties of HDPE and HDPE/Brazil nut shell fiber composite was investigated. The materials were irradiated at radiation dose 50 kGy using a 1.5 MeV electron beam accelerator, at room temperature in presence of air. The irradiated and non-irradiated samples were submitted to thermo-mechanical tests and the correlation between their properties was discussed. The results showed that the incorporation of Brazil nut shell fiber represented a significant gain (p < 0,05) in tensile strength at break, flexural strength, flexural module, Vicat softening temperature and heat distortion temperature (HDT) properties of the HDPE. In addition, the irradiated HDPE/Brazil nut shell fiber composite presented a significant increase (p < 0.05) in this properties compared with irradiated HDPE. (author)

First principles results of structural and electronic properties of ZnS

Indian Academy of Sciences (India)

We present results of the study of ZnS (1 ≤ ≤ 9) clusters, using the density functional formalism and projector augmented wave method within the generalized gradient approximation. Along with the structural and electronic properties, nature of bonding and overall stability of clusters has been studied.

Electronic, phonon and superconducting properties of LaPtBi half-Heusler compound

Science.gov (United States)

Shrivastava, Deepika; Sanyal, Sankar P.

2018-05-01

In the framework of density functional theory based on plane wave pseudopotential method and linear response technique, we have studied the electronic, phonon and superconducting properties of LaPtBi half-Heusler compound. The electronic band structure and density of states show that it is gapless semiconductor which is consistent with previous results. The positive phonon frequencies confirm the stability of this compound in cubic MgAgAs phase. Superconductivity is studied in terms of Eliashberg spectral function (α2F(ω)), electron-phonon coupling constants (λ). The value of electron-phonon coupling parameter is found to be 0.41 and the superconducting transition temperature is calculated to be 0.76 K, in excellent agreement with the experimentally reported values.

Modifying the Electronic Properties of Nano-Structures Using Strain

International Nuclear Information System (INIS)

Lamba, V K; Engles, D

2012-01-01

We used density-functional theory based Non equilibrium green function simulations to study the effects of strain and quantum confinement on the electronic properties of Germanium and Silicon NWs along the [110] direction, such as the energy gap and the effective masses of the electron and hole. The diameters of the NWs being studied in a range of 3-20 Å. On basis of our calculation we conclude that the Ge [110] NWs possess a direct band gap, while Si [110] NWs possess indirect band gap at nanoscale. The band gap is almost a linear function of strain when the diameter of Ge NWs D 15 Å; and for Si it is linear in behaviour. On doping silicon wire we found that the bandgap shows parabolic behaviour for change in strain. We also concluded that the band gap and the effective masses of charge carries (i.e. electron and hole) changes by applying the strain to the NWs. Our results suggested that strain can be used to tune the band structures of NWs, which may help in de sign of future nanoelectronic devices.

Atomistic simulations of divacancy defects in armchair graphene nanoribbons: Stability, electronic structure, and electron transport properties

Energy Technology Data Exchange (ETDEWEB)

Zhao, Jun [College of Physical Science and Technology, Yangtze University, Jingzhou, Hubei 434023 (China); Zeng, Hui, E-mail: zenghui@yangtzeu.edu.cn [College of Physical Science and Technology, Yangtze University, Jingzhou, Hubei 434023 (China); Wei, Jianwei [College of Optoelectronic Information, Chongqing University of Technology, Chongqing 400054 (China); Li, Biao; Xu, Dahai [College of Physical Science and Technology, Yangtze University, Jingzhou, Hubei 434023 (China)

2014-01-17

Using the first principles calculations associated with nonequilibrium Green's function, we have studied the electronic structures and quantum transport properties of defective armchair graphene nanoribbon (AGNR) in the presence of divacancy defects. The triple pentagon–triple heptagon (555–777) defect in the defective AGNR is energetically more favorable than the pentagon–octagon–pentagon (5–8–5) defect. Our calculated results reveal that both 5–8–5-like defect and 555–777-like defect in AGNR could improve the electron transport. It is anticipated that defective AGNRs can exhibit large range variations in transport behaviors, which are strongly dependent on the distributions of the divacancy defect.

Electronic transport properties of carbon nanotube metal-semiconductor-metal

Directory of Open Access Journals (Sweden)

F Khoeini

2008-07-01

Full Text Available  In this work, we study electronic transport properties of a quasi-one dimensional pure semi-conducting Zigzag Carbon Nanotube (CNT attached to semi-infinite clean metallic Zigzag CNT leads, taking into account the influence of topological defect in junctions. This structure may behave like a field effect transistor. The calculations are based on the tight-binding model and Green’s function method, in which the local density of states(LDOS in the metallic section to semi-conducting section, and muli-channel conductance of the system are calculated in the coherent and linear response regime, numerically. Also we have introduced a circuit model for the system and investigated its current. The theoretical results obtained, can be a base, for developments in designing nano-electronic devices.

Optical and Morphological Properties of Electron-Beam Irradiated High-Density Thin Poly Ethylene Films

International Nuclear Information System (INIS)

Abdel-Hamid, H. M.; Fawzy, Y.H.A.; El-Sayed, S.M.

2005-01-01

Effects of surface morphology alterations on the optical properties of the high-density polyethylene (HDPE) films irradiated by 1.5 MeV electron beam has been investigated. The irradiation doses were conducted at the values: 30, 135, 295 and 540 kGy, respectively. The changes induced in HDPE involved: the creation of free radicals, the formation of chemical bonds i.e., intermolecular crosslinking and irreversible cleavage of bonds in the main chain, which resulted in the fragmentation of the molecules. An Ultraviolet-Visible Spectrophotometer (UV-VIS) and Scanning Electron Microscope (SEM) were used to characterize the changes. Because the crosslinking (induced by electron irradiation) limits the movability of the HDPE molecular chains, the optical energy gap was then subjected to a change. It decreased from 4.41 to 3.22 eV with an increasing electron dose up to 540 kGy. At a higher dose of irradiation (540 kGy), degradation of HDPE rather than crosslinking was raised. The irradiated HDPE films indicated that the crosslinking and degradation are likely to have an effect on their surface morphologies. The physical properties of polymeric materials can be modified by ionizing radiation in the form of gamma rays, X-rays and energetic electrons. High-energy electron beam is an especially useful tool in this regard (Cleland et al, 2003). Polymerizing, grafting, crosslinking and chain scission reactions can be initiated by irradiation. The results of such reactions can enhance the utility and value of commercial products. HDPE (CH2-CH2) has many attractive properties, such as an excellent chemical resistance, low friction and low moisture absorption

Ultrafast optical control of the electronic properties of ZrTe5

Energy Technology Data Exchange (ETDEWEB)

Crepaldi, Alberto; Cilento, Federico [Elettra-Sincrotrone Trieste (Italy); Manzoni, Giulia; Sterzi, Andrea; Diego, Michele [Universita degli Studi di Trieste (Italy); Kuhn, Timo; Gragnaniello, Luca; Fonin, Mikhail [University of Konstanz (Germany); Autes, Gabriel; Bugnon, Philippe; Magrez, Arnaud; Berger, Helmuth; Yazyev, Oleg; Grioni, Marco [EPFL (Switzerland); Zacchigna, Michele [C.N.R.-I.O.M. (Italy); Parmigiani, Fulvio [Elettra-Sincrotrone Trieste (Italy); Universita degli Studi di Trieste (Italy)

2016-07-01

ZrTe5 has recently attracted considerable interest owing to some unique, albeit only partially understood, properties. The electrical resistivity exhibits a peak at a temperature where the nature of the charge carriers changes from holes to electrons. The observed negative magneto-resistance has been attributed to the presence of Dirac particles, either three-dimensional or two-dimensional and spin-polarized. Our time and angle-resolved photoelectron spectroscopy (tr-ARPES) study has addressed the origin of the anomalous transport behavior of ZrTe5, while showing the possibility to control the electronic properties of this material via sub-ps IR laser pulses. These observations open the way to the exploitation of ZrTe5 as a platform for magnetoelectric optical and thermoelectric transport applications. Finally, by combining ab initio calculations, ARPES and scanning tunneling microscopy (STM) we are contributing to shed light on the topological nature of ZrTe5, which is shown to be close to transition between strong and weak topological insulator phases.

Crystal structure, electrical properties and electronic band structure of tantalum ditelluride

CERN Document Server

Vernes, A; Bensch, W; Heid, W; Naether, C

1998-01-01

Motivated by the unexpectedly strong influence of the Te atoms on the structural and bonding properties of the transition metal tellurides, we have performed a detailed study of TaTe sub 2. Experimentally, this comprises a crystal structure determination as well as electrical resistivity measurements. The former analysis leads to an accurate update of the structural data reported in the 1960s, while the latter provides evidence for the mainly electronic character of scattering processes leading to the electrical conductivity. In addition, the electronic properties of TaTe sub 2 have been calculated using the TB-LMTO method. The partial density of states reflects the close connection of the Ta zigzag chains and the Te-Te network. This finding explains the charge transfer in the system in a rather simple way. The orthogonal-orbital character of the bands proved the existence of pi-bonds. The Fermi-surface study supports the interpretation of the experimental resistivity measurements. (author)

First principles study of electronic, elastic and thermal properties of lutetium intermetallics

International Nuclear Information System (INIS)

Pagare, Gitanjali; Chouhan, Sunil Singh; Soni, Pooja; Sanyal, S.P.; Rajagopalan, M.

2011-01-01

In the present work, the electronic, elastic and thermal properties of lutetium intermetallics LuX have been studied theoretically by using first principles calculations based on density functional theory (DFT) with the generalized gradient approximation (GCA)

CRADA Final Report for CRADA No. ORNL99-0544, Interfacial Properties of Electron Beam Cured Composites

Energy Technology Data Exchange (ETDEWEB)

Janke, C.J.

2005-10-17

Electron beam (EB) curing is a technology that promises, in certain applications, to deliver lower cost and higher performance polymer matrix composite (PMC) structures compared to conventional thermal curing processes. PMCs enhance performance by making products lighter, stronger, more durable, and less energy demanding. They are essential in weight- and performance-dominated applications. Affordable PMCs can enhance US economic prosperity and national security. US industry expects rapid implementation of electron beam cured composites in aircraft and aerospace applications as satisfactory properties are demonstrated, and implementation in lower performance applications will likely follow thereafter. In fact, at this time and partly because of discoveries made in this project, field demonstrations are underway that may result in the first fielded applications of electron beam cured composites. Serious obstacles preventing the widespread use of electron beam cured PMCs in many applications are their relatively poor interfacial properties and resin toughness. The composite shear strength and resin toughness of electron beam cured carbon fiber reinforced epoxy composites were about 25% and 50% lower, respectively, than those of thermally cured composites of similar formulations. The essential purpose of this project was to improve the mechanical properties of electron beam cured, carbon fiber reinforced epoxy composites, with a specific focus on composite shear properties for high performance aerospace applications. Many partners, sponsors, and subcontractors participated in this project. There were four government sponsors from three federal agencies, with the US Department of Energy (DOE) being the principal sponsor. The project was executed by Oak Ridge National Laboratory (ORNL), NASA and Department of Defense (DOD) participants, eleven private CRADA partners, and two subcontractors. A list of key project contacts is provided in Appendix A. In order to properly

Researches on the Intellectual Property Right of Electronic Commerce%电子商务的知识产权研究

Institute of Scientific and Technical Information of China (English)

巢乃鹏

2000-01-01

As a revolutionary new situation of international trade,the rise of global Electronic Commerce makes a strong impact on the current intellectual property right system,and also poses some new problems.Whether we can successfully solve these problems shall directly influence the development of Electronic Commerce.This paper,from the angle of intellectual property right,inquires into some hot topics about intellectual property right involved with Electronic Commerce.

Layer-dependent electronic properties of phosphorene-like materials and phosphorene-based van der Waals heterostructures.

Science.gov (United States)

Huang, Y C; Chen, X; Wang, C; Peng, L; Qian, Q; Wang, S F

2017-06-29

Black phosphorus is a layered semiconducting allotrope of phosphorus with high carrier mobility. Its monolayer form, phosphorene, is an extremely fashionable two-dimensional material which has promising potential in transistors, optoelectronics and electronics. However, phosphorene-like analogues, especially phosphorene-based heterostructures and their layer-controlled electronic properties, are rarely systematically investigated. In this paper, the layer-dependent structural and electronic properties of phosphorene-like materials, i.e., mono- and few-layer MXs (M = Sn, Ge; X = S, Se), are first studied via first-principles calculations, and then the band edge position of these MXs as well as mono- and few-layer phosphorene are aligned. It is revealed that van der Waals heterostructures with a Moiré superstructure formed by mutual coupling among MXs and among MXs and few-layer phosphorene are able to show type-I or type-II characteristics and a I-II or II-I transition can be induced by adjusting the number of layers. Our work is expected to yield a new family of phosphorene-based semiconductor heterostructures with tunable electronic properties through altering the number of layers of the composite.

Electronic, vibrational and related properties of group IV metal oxides by ab initio calculations

International Nuclear Information System (INIS)

Leite Alves, H.W.; Silva, C.C.; Lino, A.T.; Borges, P.D.; Scolfaro, L.M.R.; Silva, E.F. da

2008-01-01

We present our theoretical results for the structural, electronic, vibrational and optical properties of MO 2 (M = Sn, Zr, Hf and Ti) obtained by first-principles calculations. Relativistic effects are demonstrated to be important for a realistic description of the detailed structure of the electronic frequency-dependent dielectric function, as well as of the carrier effective masses. Based on our results, we found that the main contribution of the high values calculated for the oxides dielectric constants arises from the vibrational properties of these oxides, and the vibrational static dielectric constant values diminish with increasing pressure

Electronic and structural properties of micro-and nanometre-sized crystalline copper monoxide ceramics investigated by positron annihilation

International Nuclear Information System (INIS)

Druzhkov, A.P.; Gizhevskii, B.A.; Arbuzov, V.L.; Shalnov, K.V.; Naumov, S.V.; Perminov, D.A.; Kozlov, E.A.

2002-01-01

Electronic and structural properties of copper monoxide (CuO) sintered as a common ceramic and nanoceramic are studied by positron annihilation spectroscopy. A CuO nanoceramic with crystallite size ranging from 15 to 90 nm was prepared from a common one by shock-wave loading. It is found that the momentum distribution of valence electrons in CuO is shifted, as compared with metallic copper, towards higher momentum values. This result is related to the effect of the Cu 3d-O 2p hybridization in the Cu-O ionic covalent bond formation. It is found that open volumes, identified mainly as small agglomerates of oxygen vacancies, appear at the nanoceramic crystallite interfaces. The degree of the Cu-O bond covalency decreases locally at the crystallite interfaces because of an oxygen deficit. The nanocrystalline state in CuO is shown to be thermally stable up to 700 K. (author)

Electronic and structural properties of micro-and nanometre-sized crystalline copper monoxide ceramics investigated by positron annihilation

Energy Technology Data Exchange (ETDEWEB)

Druzhkov, A.P. [Institute of Metal Physics, Ural Branch Russian Academy of Sciences, Ekaterinburg (Russian Federation)]. E-mail: druzhkov@imp.uran.ru; Gizhevskii, B.A.; Arbuzov, V.L.; Shalnov, K.V.; Naumov, S.V.; Perminov, D.A. [Institute of Metal Physics, Ural Branch Russian Academy of Sciences, Ekaterinburg (Russian Federation); Kozlov, E.A. [All-Russian R and D Institute of Technical Physics, Snezhinsk (Russian Federation)

2002-09-02

Electronic and structural properties of copper monoxide (CuO) sintered as a common ceramic and nanoceramic are studied by positron annihilation spectroscopy. A CuO nanoceramic with crystallite size ranging from 15 to 90 nm was prepared from a common one by shock-wave loading. It is found that the momentum distribution of valence electrons in CuO is shifted, as compared with metallic copper, towards higher momentum values. This result is related to the effect of the Cu 3d-O 2p hybridization in the Cu-O ionic covalent bond formation. It is found that open volumes, identified mainly as small agglomerates of oxygen vacancies, appear at the nanoceramic crystallite interfaces. The degree of the Cu-O bond covalency decreases locally at the crystallite interfaces because of an oxygen deficit. The nanocrystalline state in CuO is shown to be thermally stable up to 700 K. (author)

Influence of some crosslinking agents on thermal and mechanical properties of electron beam irradiated polylactide

Energy Technology Data Exchange (ETDEWEB)

Rytlewski, Piotr, E-mail: prytlewski@ukw.edu.p [Department of Materials Engineering, Kazimierz Wielki University, ul. Chodkiewicza 30, 85-064 Bydgoszcz (Poland); Malinowski, RafaL [Institute for Engineering of Polymer Materials and Dyes, ul. M. SkLodowskiej-Curie 55, 87-100 Torun (Poland); Moraczewski, Krzysztof [Department of Materials Engineering, Kazimierz Wielki University, ul. Chodkiewicza 30, 85-064 Bydgoszcz (Poland); Zenkiewicz, Marian [Institute for Engineering of Polymer Materials and Dyes, ul. M. SkLodowskiej-Curie 55, 87-100 Torun (Poland)

2010-10-15

The aim of this article was to determine and compare the influence of trimethylopropane trimethacylate (TMPTA) and trially isocyanurate (TAIC) crosslinking agents on thermal and mechanical properties of electron beam irradiated polylactide (PLA). The blends were made of PLA mixed with 3 wt% of TMPTA (PLA/TMPTA), and PLA mixed with 3 wt% of TAIC (PLA/TAIC). Injection moulded samples were irradiated with the use of high energy (10 MeV) electron beam at various radiation doses to crosslinking PLA macromolecules. Thermal and mechanical properties were investigated by means of differential scanning calorimetry (DSC), dynamic mechanical analysis (DMA), tensile strength, and impact strength measurements. The samples were also characterized by Fourier transform infrared spectroscopy (FTIR). It was found that under the influence of electron irradiation PLA/TMPTA samples underwent degradation while PLA/TAIC samples became crosslinked. Tensile and impact strengths of PLA/TMPTA samples decreased with increasing radiation dose while an enhancement of these properties for PLA/TAIC samples was observed.

Influence of some crosslinking agents on thermal and mechanical properties of electron beam irradiated polylactide

International Nuclear Information System (INIS)

Rytlewski, Piotr; Malinowski, RafaL; Moraczewski, Krzysztof; Zenkiewicz, Marian

2010-01-01

The aim of this article was to determine and compare the influence of trimethylopropane trimethacylate (TMPTA) and trially isocyanurate (TAIC) crosslinking agents on thermal and mechanical properties of electron beam irradiated polylactide (PLA). The blends were made of PLA mixed with 3 wt% of TMPTA (PLA/TMPTA), and PLA mixed with 3 wt% of TAIC (PLA/TAIC). Injection moulded samples were irradiated with the use of high energy (10 MeV) electron beam at various radiation doses to crosslinking PLA macromolecules. Thermal and mechanical properties were investigated by means of differential scanning calorimetry (DSC), dynamic mechanical analysis (DMA), tensile strength, and impact strength measurements. The samples were also characterized by Fourier transform infrared spectroscopy (FTIR). It was found that under the influence of electron irradiation PLA/TMPTA samples underwent degradation while PLA/TAIC samples became crosslinked. Tensile and impact strengths of PLA/TMPTA samples decreased with increasing radiation dose while an enhancement of these properties for PLA/TAIC samples was observed.

Electronic properties and optical absorption of graphene-polyvinylidene fluoride nanocomposites: A theoretical study

Energy Technology Data Exchange (ETDEWEB)

Chopra, Siddheshwar, E-mail: schopra1@amity.edu

2017-01-15

Graphene/polyvinylidene fluoride (graphene/PVDF) nanocomposites were studied using Density functional theory (DFT)/Time dependent density functional theory (TDDFT) calculations. Five nanocomposite configurations were constructed. Electronic properties like binding energy, electronic gap and work function were calculated. The most stable structure was determined. The electronic gap of graphene shifts from semiconducting to conducting, on nanocomposite formation. Workfunction of the most stable nanocomposite was 4.34eV ± 0.05eV, close to that of the pristine graphene (4.33eV ± 0.05eV). Thermochemical analysis showed that the adsorption is spontaneous above ∼870 K, and endothermic in nature. TDDFT calculations were performed for B3LYP, LSDA, BHHLYP and PBE0 functionals. B3LYP and PBE0 are suitable in describing optical absorption. Optical gap of graphene shrinks, and light absorption gets enhanced on nanocomposite formation. - Highlights: • Various properties of graphene-PVDF nanocomposites were studied theoretically. • Electronic gap of graphene shifts to conducting nature, on composite formation. • Adsorption is spontaneous above ∼870 K, and endothermic in nature. • B3LYP and PBE0 functionals are suitable in describing absorption. • Optical absorption gets enhanced on nanocomposite formation.

Dielectric properties of polymer-particle nanocomposites influenced by electronic nature of filler surfaces.

Science.gov (United States)

Siddabattuni, Sasidhar; Schuman, Thomas P; Dogan, Fatih

2013-03-01

The interface between the polymer and the particle has a critical role in altering the properties of a composite dielectric. Polymer-ceramic nanocomposites are promising dielectric materials for many electronic and power devices, combining the high dielectric constant of ceramic particles with the high dielectric breakdown strength of a polymer. Self-assembled monolayers of electron rich or electron poor organophosphate coupling groups were applied to affect the filler-polymer interface and investigate the role of this interface on composite behavior. The interface has potential to influence dielectric properties, in particular the leakage and breakdown resistance. The composite films synthesized from the modified filler particles dispersed into an epoxy polymer matrix were analyzed by dielectric spectroscopy, breakdown strength, and leakage current measurements. The data indicate that significant reduction in leakage currents and dielectric losses and improvement in dielectric breakdown strengths resulted when electropositive phenyl, electron-withdrawing functional groups were located at the polymer-particle interface. At a 30 vol % particle concentration, dielectric composite films yielded a maximum energy density of ~8 J·cm(-3) for TiO2-epoxy nanocomposites and ~9.5 J·cm(-3) for BaTiO3-epoxy nanocomposites.

Electronic properties and optical absorption of graphene-polyvinylidene fluoride nanocomposites: A theoretical study

International Nuclear Information System (INIS)

Chopra, Siddheshwar

2017-01-01

Graphene/polyvinylidene fluoride (graphene/PVDF) nanocomposites were studied using Density functional theory (DFT)/Time dependent density functional theory (TDDFT) calculations. Five nanocomposite configurations were constructed. Electronic properties like binding energy, electronic gap and work function were calculated. The most stable structure was determined. The electronic gap of graphene shifts from semiconducting to conducting, on nanocomposite formation. Workfunction of the most stable nanocomposite was 4.34eV ± 0.05eV, close to that of the pristine graphene (4.33eV ± 0.05eV). Thermochemical analysis showed that the adsorption is spontaneous above ∼870 K, and endothermic in nature. TDDFT calculations were performed for B3LYP, LSDA, BHHLYP and PBE0 functionals. B3LYP and PBE0 are suitable in describing optical absorption. Optical gap of graphene shrinks, and light absorption gets enhanced on nanocomposite formation. - Highlights: • Various properties of graphene-PVDF nanocomposites were studied theoretically. • Electronic gap of graphene shifts to conducting nature, on composite formation. • Adsorption is spontaneous above ∼870 K, and endothermic in nature. • B3LYP and PBE0 functionals are suitable in describing absorption. • Optical absorption gets enhanced on nanocomposite formation.

Phosphorene Oxide: Stability and electronic properties of a novel 2D material

OpenAIRE

Wang, Gaoxue; Pandey, Ravindra; Karna, Shashi P.

2014-01-01

Phosphorene, the monolayer form of the (black) phosphorus, was recently exfoliated from its bulk counterpart. Phosphorene oxide, by analogy to graphene oxide, is expected to have novel chemical and electronic properties, and may provide an alternative route to synthesis of phosphorene. In this letter, we investigate physical and chemical properties of the phosphorene oxide including its formation by the oxygen adsorption on the bare phosphorene. Analysis of the phonon dispersion curves finds ...

Electron donating and acid-base properties of cerium oxide and its mixed oxides with alumina

International Nuclear Information System (INIS)

Sugunan, S.; Jalaja, J.M.

1994-01-01

The electron donating properties of cerium oxide activated at 300, 500 and 800 degC and of its mixed oxides with alumina were examined based on the adsorption of electron acceptors exhibiting different electron affinities. The surface acidity/basicity of the oxides was determined by titrimetry; the H 0,max values are given. The limit of electron transfer from the oxide surface lies within the region of 1.77 and 2.40 eV in terms of the electron affinity of the electron acceptor. Cerium oxide promotes the electron donor nature of alumina while leaving the limit of electron transfer unchanged. 2 tabs., 4 figs., 13 refs

GGA+U investigations of impurity d-electrons effects on the electronic and magnetic properties of ZnO

KAUST Repository

Ul Haq, Bakhtiar

2014-08-01

Stimulation of novel features in ZnO by impurity electrons has attracted a remarkable attention of researchers from the past decade. Consequently, ZnO has found several applications in the field of spintronics and optoelectronics. We report, the effect of 3d-(V, Ag) electrons on the properties of ZnO in stable wurtzite (WZ) and metastable zincblende (ZB) phase using the density functional theory. Introduction of V-3d electrons was found to induce a high magnetic moment value of 5.22 in WZ and 3.26 in the ZB phase, and moreover transform the semiconductor character of ZnO into a metallic nature. Ag-d electrons result in the p-type half-metallic nature of ZnO with a weak ferromagnetic background. Our calculations for ground-state magnetic ordering show that ZnO in the presence of impure 3d-(V, Ag) electrons favors ferromagnetic ordering, and obey the double exchange mechanism. However, impurity atoms have very marginal effect on the lattice parameters of ZnO, thereby exposing its potential to absorb the impurity atoms in high concentration. © 2014 Elsevier B.V. All rights reserved.

Study of beam transverse properties of a thermionic electron gun for application to a compact THz free electron laser

International Nuclear Information System (INIS)

Hu, Tongning; Qin, Bin; Tan, Ping; Chen, Qushan; Yang, Lei; Pei, Yuanji; Li, Ji

2014-01-01

A novel thermionic electron gun adopted for use in a high power THz free electron laser (FEL) is proposed in this paper. By optimization of the structural and radiofrequency (RF) parameters, the physical design of the gun is performed using dynamic calculations. Velocity bunching is used to minimize the bunch's energy spread, and the dynamic calculation results indicate that high quality beams can be provided. The transverse properties of the beams generated by the gun are also analyzed. The novel RF focusing effects of the resonance cavity are investigated precisely and are used to establish emittance compensation, which enables the injector length to be reduced. In addition, the causes of the extrema of the beam radius and the normalized transverse emittance are analyzed and interpreted, respectively, and slice simulations are performed to illustrate how the RF focusing varies along the bunch length and to determine the effects of that variation on the emittance compensation. Finally, by observation of the variations of the beam properties in the drift tube behind the electron gun, prospective assembly scenarios for the complete THz-FEL injector are discussed, and a joint-debugging process for the injector is implemented

Adsorption and electronic properties of pentacene on thin dielectric decoupling layers

Directory of Open Access Journals (Sweden)

Sebastian Koslowski

2017-07-01

Full Text Available With the increasing use of thin dielectric decoupling layers to study the electronic properties of organic molecules on metal surfaces, comparative studies are needed in order to generalize findings and formulate practical rules. In this paper we study the adsorption and electronic properties of pentacene deposited onto h-BN/Rh(111 and compare them with those of pentacene deposited onto KCl on various metal surfaces. When deposited onto KCl, the HOMO and LUMO energies of the pentacene molecules scale with the work functions of the combined KCl/metal surface. The magnitude of the variation between the respective KCl/metal systems indicates the degree of interaction of the frontier orbitals with the underlying metal. The results confirm that the so-called IDIS model developed by Willenbockel et al. applies not only to molecular layers on bare metal surfaces, but also to individual molecules on thin electronically decoupling layers. Depositing pentacene onto h-BN/Rh(111 results in significantly different adsorption characteristics, due to the topographic corrugation of the surface as well as the lateral electric fields it presents. These properties are reflected in the divergence from the aforementioned trend for the orbital energies of pentacene deposited onto h-BN/Rh(111, as well as in the different adsorption geometry. Thus, the highly desirable capacity of h-BN to trap molecules comes at the price of enhanced metal–molecule interaction, which decreases the HOMO–LUMO gap of the molecules. In spite of the enhanced interaction, the molecular orbitals are evident in scanning tunnelling spectroscopy (STS and their shapes can be resolved by spectroscopic mapping.

Exciplex dynamics in a blend of π-conjugated polymers with electron donating and accepting properties: MDMO-PPV and PCNEPV

NARCIS (Netherlands)

Offermans, T.; Hal, van P.A.; Meskers, S.C.J.; Koetse, M.M.; Janssen, R.A.J.

2005-01-01

The photophysical properties of a solution processed blend of two semiconducting polymers with electron donating and electron accepting properties, respectively, as used in polymer photovoltaic devices have been investigated. We show that in the binary mixture of

Electrons, Electronic Publishing, and Electronic Display.

Science.gov (United States)

Brownrigg, Edwin B.; Lynch, Clifford A.

1985-01-01

Provides a perspective on electronic publishing by distinguishing between "Newtonian" publishing and "quantum-mechanical" publishing. Highlights include media and publishing, works delivered through electronic media, electronic publishing and the printed word, management of intellectual property, and recent copyright-law issues…

Materials Characterization at Utah State University: Facilities and Knowledge-base of Electronic Properties of Materials Applicable to Spacecraft Charging

Science.gov (United States)

Dennison, J. R.; Thomson, C. D.; Kite, J.; Zavyalov, V.; Corbridge, Jodie

2004-01-01

In an effort to improve the reliability and versatility of spacecraft charging models designed to assist spacecraft designers in accommodating and mitigating the harmful effects of charging on spacecraft, the NASA Space Environments and Effects (SEE) Program has funded development of facilities at Utah State University for the measurement of the electronic properties of both conducting and insulating spacecraft materials. We present here an overview of our instrumentation and capabilities, which are particularly well suited to study electron emission as related to spacecraft charging. These measurements include electron-induced secondary and backscattered yields, spectra, and angular resolved measurements as a function of incident energy, species and angle, plus investigations of ion-induced electron yields, photoelectron yields, sample charging and dielectric breakdown. Extensive surface science characterization capabilities are also available to fully characterize the samples in situ. Our measurements for a wide array of conducting and insulating spacecraft materials have been incorporated into the SEE Charge Collector Knowledge-base as a Database of Electronic Properties of Materials Applicable to Spacecraft Charging. This Database provides an extensive compilation of electronic properties, together with parameterization of these properties in a format that can be easily used with existing spacecraft charging engineering tools and with next generation plasma, charging, and radiation models. Tabulated properties in the Database include: electron-induced secondary electron yield, backscattered yield and emitted electron spectra; He, Ar and Xe ion-induced electron yields and emitted electron spectra; photoyield and solar emittance spectra; and materials characterization including reflectivity, dielectric constant, resistivity, arcing, optical microscopy images, scanning electron micrographs, scanning tunneling microscopy images, and Auger electron spectra. Further

Rationalizing the photophysical properties of BODIPY laser dyes via aromaticity and electron-donor-based structural perturbations

Energy Technology Data Exchange (ETDEWEB)

Waddell, Paul G.; Liu, Xiaogang; Zhao, Teng; Cole, Jacqueline M.

2015-05-01

The absorption and fluorescence properties of six boron dipyrromethene (BODIPY) laser dyes with simple non-aromatic substituents are rationalized by relating them to observable structural perturbations within the molecules of the dyes. An empirical relationship involving the structure and the optical properties is derived using a combination of single-crystal X-ray diffraction data, quantum chemical calculations and electronic constants: i.e. the tendency of the pyrrole bond lengths towards aromaticity and the UV-vis absorption and fluorescence wavelengths correlating with the electron-donor properties of the substituents. The effect of molecular conformation on the solid-state optical properties of the dyes is also discussed. The findings in this study also demonstrate the usefulness and limitations of using crystal structure data to develop structure-property relationships in this class of optical materials, contributing to the growing effort to design optoelectronic materials with tunable properties via molecular engineering.

Metallurgical Mechanisms Controlling Mechanical Properties of Aluminum Alloy 2219 Produced By Electron Beam Freeform Fabrication

Science.gov (United States)

Domack, Marcia S.; Taminger, Karen M. B.; Begley, Matthew

2006-01-01

The electron beam freeform fabrication (EBF3) layer-additive manufacturing process has been developed to directly fabricate complex geometry components. EBF3 introduces metal wire into a molten pool created on the surface of a substrate by a focused electron beam. Part geometry is achieved by translating the substrate with respect to the beam to build the part one layer at a time. Tensile properties have been demonstrated for electron beam deposited aluminum and titanium alloys that are comparable to wrought products, although the microstructures of the deposits exhibit features more typical of cast material. Understanding the metallurgical mechanisms controlling mechanical properties is essential to maximizing application of the EBF3 process. In the current study, mechanical properties and resulting microstructures were examined for aluminum alloy 2219 fabricated over a range of EBF3 process variables. Material performance was evaluated based on tensile properties and results were compared with properties of Al 2219 wrought products. Unique microstructures were observed within the deposited layers and at interlayer boundaries, which varied within the deposit height due to microstructural evolution associated with the complex thermal history experienced during subsequent layer deposition. Microstructures exhibited irregularly shaped grains, typically with interior dendritic structures, which were described based on overall grain size, morphology, distribution, and dendrite spacing, and were correlated with deposition parameters. Fracture features were compared with microstructural elements to define fracture paths and aid in definition of basic processing-microstructure-property correlations.

Effect of Al-doped YCrO3 on structural, electronic and magnetic properties

Science.gov (United States)

Durán, A.; Verdín, E.; Conde, A.; Escamilla, R.

2018-05-01

Structural, dielectric and magnetic properties were investigated in the YCr1-xAlxO3 with 0 cell volume of the orthorhombic structure without changes in the oxidation state of the Cr3+ ions. We discuss two mechanisms that could have a significant influence on the magnetic properties. The first is related to local deformation occurring for x structure. The local deformation is controlled by the inclination of the octahedrons and the octahedral distortion having a strong effect on the TN and the coercive field at low Al concentrations. On the other hand, the decreasing of the magnetization values (Mr and Hc) is ascribed to changes in the electronic structure, which is confirmed by a decreasing of the contribution of Cr 3d states at Fermi level due to increasing Al3+ content. Thus, we analyzed and discussed that both mechanisms influence the electronic properties of the YCr1-xAlxO3 solid solution.

Electronic structure and spectral properties of heavy actinides Pu, Am, Cm and Bk

International Nuclear Information System (INIS)

Shick, Alexander B; Kolorenc, Jindrich; Lichtenstein, Alexander I; Havela, Ladislav

2010-01-01

Selected electronic properties of Pu, Am, Cm and Bk are calculated with the aid of charge self-consistent LDA + Hubbard I method. Presented all-electron calculations are performed in the full-potential LAPW basis and incorporate spin-orbit interaction. The results are found to be in good agreement with experimental valence photoelectron spectra as well as with core XAS/EELS spectra of heavy actinides.

Electron-hole pairing and anomalous properties of layered high-Tc compounds

International Nuclear Information System (INIS)

Efetov, K.B.

1991-01-01

Band-structure pictures for layered high-T c materials available in the literature show that, besides the dispersive broad band responsible for metallic properties, there are at least two additional bands having minima and maxima near the Fermi surface. These additional bands belong to different planes (for example, CuO planes and BiO planes in Bi 2 Sr 2 CaCu 2 O 8 ) or to planes and chains (in YBa 2 Cu 3 O 7 ). Provided the Coulomb repulsion is not very weak, pairing of electrons and holes belonging to these additional bands in different planes or planes and chains is possible. It is shown that, if this possibility is realized, a transition in the additional bands into a state of an excitonic dielectric occurs. The spin of an electron-hole pair can be both 0 and 1. Due to the fact that the electron and the hole of the pair belong to different planes, there are no charge- or spin-density waves. This excitonic insulator can serve as a polarizing substance and give a strong attraction between electrons of the metallic band even if the bare interaction is repulsive. It is also shown that some interesting gapless excitations exist. Provided there are impurities in the system that scatter from plane to plane, these excitations are coupled to the electrons of the metallic band. This effective interaction can be described in terms of an effective mode P(ω) with ImP(ω)∼-sgnω. As a result, one can obtain such properties of the normal state as a linear dependence of the resistivity on temperature, linear dependence of the density of states on energy, constant background in the Raman-scattering intensity, large nuclear relaxation rate, etc., which are very well known from experiments

Electronic structure and properties of disordered alloys of d-elements

International Nuclear Information System (INIS)

Demidenko, V.S.; Kal'yanov, A.P.

1983-01-01

On the basis of coherent potential approximation the fundamental characteristics in which transition element alloys differ have been established. Connection of the characteristics with position of the elements alloyed in the Mendeleev table is considered. It is confirmed by calculations that electronic structure and, consequently, physical properties of the alloys of a certain value potential disturbing matrix, change qualitatively. Results of the calculation of electron energy state density, diagrams of partial and average magnetic momenta in binary and ternary alloys of the first transition period, are presented. Besides, calculation results of bond energy in d-metals and energy of segregation formation in their alloys are also given. Comparison with experiment confirms the efficiency of concepts given in the paper

Effects of electron-withdrawing group and electron-donating core combinations on physical properties and photovoltaic performance in D-pi-A star-shaped small molecules

NARCIS (Netherlands)

Luponosov, Yuriy N.; Min, Jie; Solodukhin, Alexander N.; Kozlov, Oleg V.; Obrezkova, Marina A.; Peregudova, Svetlana M.; Ameri, Tayebeh; Chvalun, Sergei N.; Pshenichnikov, Maxim S.; Brabec, Christoph J.; Ponomarenko, Sergei A.

The first representatives of star-shaped molecules having 3-alkylrhodanine (alkyl-Rh) electron-withdrawing groups, linked through bithiophene pi-spacer with electron-donating either triphenylamine (TPA) or tris(2-methoxyphenyl)amine (m-TPA) core were synthesized. The physical properties and

First-principles investigation of mechanical and electronic properties of tetragonal NbAl3 under tension

Science.gov (United States)

Jiao, Zhen; Liu, Qi-Jun; Liu, Fu-Sheng; Tang, Bin

2018-06-01

Using the density functional theory calculations, the mechanical and electronic properties of NbAl3 under different tensile loads were investigated. The calculated lattice parameters, elastic constants and mechanical properties (bulk modulus, shear modulus, Young's modulus, Poisson's ratio, Pugh's criterion and Cauchy's pressure) indicated that our results were in agreement with the published experimental and theoretical data at zero tension. With respect to NbAl3 under tension in this paper, the crystal structure was changed from tetragonal to orthorhombic under tension along the [100] and [101] directions. The NbAl3 crystal has been classified as brittle material under tension from 0 to 20 GPa. The obtained Young's modulus and Debye temperature monotonically decreased with increasing tension stress. Combining with mechanical and electronic properties in detail, the decreased mechanical properties were mainly due to the weakening of covalency.

Method for linking a media work to perform an action, involves linking an electronic media work with a reference electronic media work identifier associated with a reference electronic media work using an approximate neighbor search

DEFF Research Database (Denmark)

2016-01-01

A computer-implemented method including the steps of: receiving, by a computer system including at least one computer, a media work uploaded from a first electronic device; receiving, by the computer system from a second electronic device, a tag associated with the media work having a media work...... identifier; storing, by the computer system, the media work identifier and the associated tag; obtaining, by the computer system from a third electronic device, a query related to the associated tag; correlating, by the computer system, the query with associated information related to an action...... to be performed; and providing, from the computer system to the third electronic device, the associated information to be used in performing the action....

Short vegetal-fiber reinforced HDPE—A study of electron-beam radiation treatment effects on mechanical and morphological properties

International Nuclear Information System (INIS)

Ferreira, Maiara S.; Sartori, Mariana N.; Oliveira, Rene R.; Guven, Olgun; Moura, Esperidiana A.B.

2014-01-01

Graphical abstract: - Highlights: • HDPE reinforced with short piassava fiber composites were prepared by melt-mixing processing. • Glycidyl methacrylate (GMA) was tested as a radiation cross-linking agent. • The materials were irradiated with 100 and 200 kGy using a 1.5 MeV electron beam accelerator, at room temperature in presence of air. • The better interfacial adhesion between fiber and HDPE matrix was observed for composites with GMA addition irradiated with radiation dose of 200 kGy. - Abstract: The effects of electron-beam radiation treatment on fiber-matrix adhesion and mechanical properties of short piassava fibers reinforced high density polyethylene (HDPE) matrix were studied. Glycidyl methacrylate (GMA) was added at 2.5% and 5.0% (on piassava fiber wt) as a cross-linking agent and the effects upon the properties of the resulting composites treated by electron-beam radiation were also examined. HDPE reinforced with short piassava fiber composites was prepared by melt-mixing processing, using a twin screw extruder machine. The materials were irradiated with 100 and 200 kGy using a 1.5 MeV electron beam accelerator, at room temperature in presence of air. Material samples were submitted to mechanical and thermo-mechanical tests and SEM analyses. Correlation between properties was discussed. The comparison of mechanical and thermo-mechanical properties of the composites showed that electron-beam radiation treatment produced a significant improvement in mechanical properties, when compared with the non-irradiated composite sample and neat HDPE. Scanning electron microscopy (SEM) studies of the composite failure surfaces indicated that there was an improved adhesion between fiber and matrix. Examination of the failure surfaces indicated dependence of the interfacial adhesion upon the radiation dose and GMA content. Better interfacial adhesion between fiber and HDPE matrix was observed for composites with 5.0% GMA addition and treated with electron

Short vegetal-fiber reinforced HDPE—A study of electron-beam radiation treatment effects on mechanical and morphological properties

Energy Technology Data Exchange (ETDEWEB)

Ferreira, Maiara S.; Sartori, Mariana N.; Oliveira, Rene R. [Nuclear and Energy Research Institute, IPEN-CNEN/SP, Av. Prof. Lineu Prestes 2242, zip code 05508-000 São Paulo, SP (Brazil); Guven, Olgun [Hacettepe University, Department of Chemistry, Polymer Chemistry Division, Beytepe, zip code 06800 Ankara (Turkey); Moura, Esperidiana A.B., E-mail: eabmoura@ipen.br [Nuclear and Energy Research Institute, IPEN-CNEN/SP, Av. Prof. Lineu Prestes 2242, zip code 05508-000 São Paulo, SP (Brazil)

2014-08-15

Graphical abstract: - Highlights: • HDPE reinforced with short piassava fiber composites were prepared by melt-mixing processing. • Glycidyl methacrylate (GMA) was tested as a radiation cross-linking agent. • The materials were irradiated with 100 and 200 kGy using a 1.5 MeV electron beam accelerator, at room temperature in presence of air. • The better interfacial adhesion between fiber and HDPE matrix was observed for composites with GMA addition irradiated with radiation dose of 200 kGy. - Abstract: The effects of electron-beam radiation treatment on fiber-matrix adhesion and mechanical properties of short piassava fibers reinforced high density polyethylene (HDPE) matrix were studied. Glycidyl methacrylate (GMA) was added at 2.5% and 5.0% (on piassava fiber wt) as a cross-linking agent and the effects upon the properties of the resulting composites treated by electron-beam radiation were also examined. HDPE reinforced with short piassava fiber composites was prepared by melt-mixing processing, using a twin screw extruder machine. The materials were irradiated with 100 and 200 kGy using a 1.5 MeV electron beam accelerator, at room temperature in presence of air. Material samples were submitted to mechanical and thermo-mechanical tests and SEM analyses. Correlation between properties was discussed. The comparison of mechanical and thermo-mechanical properties of the composites showed that electron-beam radiation treatment produced a significant improvement in mechanical properties, when compared with the non-irradiated composite sample and neat HDPE. Scanning electron microscopy (SEM) studies of the composite failure surfaces indicated that there was an improved adhesion between fiber and matrix. Examination of the failure surfaces indicated dependence of the interfacial adhesion upon the radiation dose and GMA content. Better interfacial adhesion between fiber and HDPE matrix was observed for composites with 5.0% GMA addition and treated with electron

Electronic properties of phosphorene/graphene heterostructures: Effect of external electric field

Energy Technology Data Exchange (ETDEWEB)

Kaur, Sumandeep; Srivastava, Sunita; Tankeshwar, K. [Department of Physics, Panjab University, Chandigarh-160014 (India); Kumar, Ashok [Centre for Physical Sciences, School of Basic and Applied Sciences, Central University of Punjab, Bathinda, India 151001 (India)

2016-05-23

We report the electronic properties of electrically gated heterostructures of black and blue phosphorene with graphene. The heterostructure of blue phosphorene with graphene is energetically more favorable than black phospherene/graphene. However, both are bonded by weak interlayer interactions. Graphene induces the Dirac cone character in both heterostructure which shows tunabilities with external electric field. It is found that Dirac cone get shifted depending on the polarity of external electric field that results into the so called self induced p-type or n-type doping effect. These features have importance in the fabrication of nano-electronic devices based on the phosphorene/graphene heterostructures.

Electronic and magnetic properties of intermetallic compound YCo5

International Nuclear Information System (INIS)

Zhang, G.W.; Feng, Y.P.; Ong, C.K.

1998-01-01

The electronic and magnetic properties of the intermetallic compound YCo 5 have been studied using density functional theory with the local spin density approximation. The calculated magnetic moments of Y, Co(2c) and Co(3g) are -0.61, 1.68 and 2.04 μ B , respectively, and the total magnetic moment is about 8.87 μ B per formula unit, which agrees well with the previous experimental results. The dependence of the magnetic moments of Y, Co(2c) and Co(3g) on the lattice spacing has been investigated. The local electronic structure of Y, Co(2c) and Co(3g) are discussed in detail. The local magnetic susceptibilities of Y, Co(2c) and Co(3g) are calculated. Based on our results, YCo 5 was found to have characteristic of a strong ferromagnet. (orig.)

Tunable electronic, electrical and optical properties of graphene oxide sheets by ion irradiation

Science.gov (United States)

Jayalakshmi, G.; Saravanan, K.; Panigrahi, B. K.; Sundaravel, B.; Gupta, Mukul

2018-05-01

The tunable electronic, electrical and optical properties of graphene oxide (GO) sheets were investigated using a controlled reduction by 500 keV Ar+-ion irradiation. The carbon to oxygen ratio of the GO sheets upon the ion beam reduction has been estimated using resonant Rutherford backscattering spectrometry analyses and its effect on the electrical and optical properties of GO sheets has been studied using sheet resistance measurements and photoluminescence (PL) measurements. The restoration of sp 2-hybridized carbon atoms within the sp 3 matrix is found to be increases with increasing the Ar+-ion fluences as evident from Fourier transform infrared, and x-ray absorption near-edge structure measurements. The decrease in the number of disorder-induced local density of states (LDOSs) within the π-π* gap upon the reduction causes the shifting of PL emission from near infra-red to blue region and decreases the sheet resistance. The improved electrical and optical properties of GO sheets were correlated to the decrease in the number of LDOSs within the π-π* gap. Our experimental investigations suggest ion beam irradiation is one of an effective approaches to reduce GO to RGO and to tailor its electronic, electrical and optical properties.

Thermal equilibrium properties of an intense relativistic electron beam

International Nuclear Information System (INIS)

Davidson, R.C.; Uhm, H.S.

1979-01-01

The thermal equilibrium properties of an intense relativistic electron beam with distribution function f 0 /sub b/=Z -1 /sub b/exp[-(H-β/sub b/cP/sub z/-ω/sub b/P/sub theta/) /T] are investigated. This choice of f 0 /sub b/ allows for a mean azimuthal rotation of the beam electrons (when ω/sub b/not =0), and corresponds to an important generalization of the distribution function first analyzed by Bennett. Beam equilibrium properties, including axial velocity profile V 0 /sub z/b(r), azimuthal velocity profile V 0 /sub thetab/(r), beam temperature profile T 0 /sub b/(r), beam density profile n 0 /sub b/(r), and equilibrium self-field profiles, are calculated for a broad range of system parameters. For appropriate choice of beam rotation velocity ω/sub b/, it is found that radially confined equilibrium solutions [with n 0 /sub b/(r→infinity) =0] exist even in the absence of a partially neutralizing ion background that weakens the repulsive space-charge force. The necessary and sufficient conditions for radially confined equilibria are ω - /sub b/ + /sub b/ for 0 2 /sub b/p /ω 2 /sub b/c) (1-f-β 2 /sub b/) 2 /sub b/p/ω 2 /sub b/c) (1-f-β 2 /sub b/) <0

Mechanical properties and electronic structures of Fe-Al intermetallic

Energy Technology Data Exchange (ETDEWEB)

Liu, YaHui; Chong, XiaoYu; Jiang, YeHua, E-mail: jiangyehua@kmust.edu.cn; Zhou, Rong; Feng, Jing, E-mail: jingfeng@kmust.edu.cn

2017-02-01

Using the first-principles calculations, the elastic properties, anisotropy properties, electronic structures, Debye temperature and stability of Fe-Al (Fe{sub 3}Al, FeAl, FeAl{sub 2}, Fe{sub 2}Al{sub 5} and FeAl{sub 3}) binary compounds were calculated. The formation enthalpy and cohesive energy of these Fe-Al compounds are negative, and show they are thermodynamically stable structures. Fe{sub 2}Al{sub 5} has the lowest formation enthalpy, which shows the Fe{sub 2}Al{sub 5} is the most stable of Fe-Al binary compounds. These Fe-Al compounds display disparate anisotropy due to the calculated different shape of the 3D curved surface of the Young’s modulus and anisotropic index. Fe{sub 3}Al has the biggest bulk modulus with the value 233.2 GPa. FeAl has the biggest Yong’s modulus and shear modulus with the value 296.2 GPa and 119.8 GPa, respectively. The partial density of states, total density of states and electron density distribution maps of the binary Fe-Al binary compounds are analyzed. The bonding characteristics of these Fe-Al binary compounds are mainly combination by covalent bond and metallic bonds. Meanwhile, also exist anti-bond effect. Moreover, the Debye temperatures and sound velocity of these Fe-Al compounds are explored.

Structural, electronic and optical properties of carbon nitride

Energy Technology Data Exchange (ETDEWEB)

Cohen, M L [California Univ., Berkeley (United States). Dept. of Physics

1996-05-01

Carbon nitride was proposed as a superhard material and a structural prototype, {beta}-C{sub 3}N{sub 4}, was examined using several theoretical models. Some reports claiming experimental verifications have been made recently. The current status of the theory and experiment is reviewed, and a detailed discussion is presented of calculations of the electronic and optical properties of this material. These calculations predict that {beta}-C{sub 3}N{sub 4} will have a minimum gap which is indirect at 6.4{+-}0.5 eV. A discussion of the possibility of carbon nitride nanotubes is also presented. (orig.)

First-principles study of electronic and elastic properties of LuAl{sub 3}

Energy Technology Data Exchange (ETDEWEB)

Shukla, Pushplata, E-mail: pujashukla50@gmail.com; Shrivastava, Deepika; Sanyal, Sankar P. [Department of Physics, Barkatullah university, Bhopal 462026 (India)

2016-05-06

A systematic theoretical study of electronic structure of rare earth intermetallic LuAl{sub 3} has been carried out using full potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT) within the generalized gradient approximation(GGA) for exchange and correlation potential. The ground state properties such as lattice constant (a{sub o}), bulk modulus (B) and pressure derivative of bulk modulus (B′) were evaluated. LuAl{sub 3} has the cubic AuCu{sub 3} type crystal structure. The electronic properties of this compound have been analyzed quantatively from band structure and DOS. It is clear from band structure that this compound is metallic in nature. The calculated elastic constants infer that this compound is mechanically stable.

The study of electronic structure and properties of silicene for gas sensor application

Energy Technology Data Exchange (ETDEWEB)

Wella, Sasfan A.; Syaputra, Marhamni; Wungu, Triati D. K., E-mail: triati@fi.itb.ac.id; Suprijadi [Department of Physics, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung Jl. Ganesha 10 Bandung 40132, West Java (Indonesia)

2016-03-11

In this study, we investigated the adsorption of gas molecules (H{sub 2}S, CO) on pristine silicene using first principles calculation. The structure, electronic properties, and adsorption energy of H{sub 2}S,CO/silicene are discussed thoroughly. We found that the pristine silicenewith low buckling structure is the most stable as compared with planar and high buckling structures. Silicene was able to detect a gas molecule which can be observed according tothe density of states analysis. Though a gas molecule adsorbed weakly, the electronic properties of the low buckling pristine silicene changed from semi-metal (zero band gap) to semiconductor. The adsorption energy of H{sub 2}S and CO on silicene is 0.075 eV and 0.06 eV, respectively.

Pressure-Dependent Electronic and Transport Properties of Bulk Platinum Oxide by Density Functional Theory

Science.gov (United States)

Kansara, Shivam; Gupta, Sanjeev K.; Sonvane, Yogesh; Nekrasov, Kirill A.; Kichigina, Natalia V.

2018-02-01

The structural, electronic, and vibrational properties of bulk platinum oxide (PtO) at compressive pressures in the interval from 0 GPa to 35 GPa are investigated using the density functional theory. The calculated electronic band structure of PtO shows poor metallicity at very low density of states on the Fermi level. However, the hybrid pseudopotential calculation yielded 0.78 eV and 1.30 eV direct band and indirect gap, respectively. Importantly, our results predict that PtO has a direct band gap within the framework of HSE06, and it prefers equally zero magnetic order at different pressures. In the Raman spectra, peaks are slightly shifted towards higher frequency with the decrease in pressure. We have also calculated the thermoelectric properties, namely the electronic thermal conductivity and electrical conductivity, with respect to temperature and thermodynamic properties such as entropy, specific heat at constant volume, enthalpy and Gibbs free energy with respect to pressure. The result shows that PtO is a promising candidate for use as a catalyst, in sensors, as a photo-cathode in water electrolysis, for thermal decomposition of inorganic salt and fuel cells.

Electronic, magnetic and transport properties of graphene ribbons terminated by nanotubes

International Nuclear Information System (INIS)

Akhukov, M A; Yuan Shengjun; Fasolino, A; Katsnelson, M I

2012-01-01

We study, by density functional and large-scale tight-binding transport calculations, the electronic structure, magnetism and transport properties of the recently proposed graphene ribbons with edges rolled to form nanotubes. Edges with armchair nanotubes present magnetic moments localized either in the tube or the ribbon and of metallic or half-metallic character, depending on the symmetry of the junction. These properties have potential for spin valve and spin filter devices with advantages over other proposed systems. Edges with zigzag nanotubes are either metallic or semiconducting without affecting the intrinsic mobility of the ribbon. Varying the type and size of the nanotubes and ribbons offers the possibility to tailor the magnetic and transport properties, making these systems very promising for applications. (paper)

Effect of protonation on the electronic properties of DNA base pairs: applications for molecular electronics.

Science.gov (United States)

Mallajosyula, Sairam S; Pati, Swapan K

2007-10-11

Protonation of DNA basepairs is a reversible phenomenon that can be controlled by tuning the pH of the system. Under mild acidic conditions, the hydrogen-bonding pattern of the DNA basepairs undergoes a change. We study the effect of protonation on the electronic properties of the DNA basepairs to probe for possible molecular electronics applications. We find that, under mild acidic pH conditions, the A:T basepair shows excellent rectification behavior that is, however, absent in the G:C basepair. The mechanism of rectification has been discussed using a simple chemical potential model. We also consider the noncanonical A:A basepair and find that it can be used as efficient pH dependent molecular switch. The switching action in the A:A basepair is explained in the light of pi-pi interactions, which lead to efficient delocalization over the entire basepair.

The appropriateness of density-functional theory for the calculation of molecular electronics properties.

Science.gov (United States)

Reimers, Jeffrey R; Cai, Zheng-Li; Bilić, Ante; Hush, Noel S

2003-12-01

As molecular electronics advances, efficient and reliable computation procedures are required for the simulation of the atomic structures of actual devices, as well as for the prediction of their electronic properties. Density-functional theory (DFT) has had widespread success throughout chemistry and solid-state physics, and it offers the possibility of fulfilling these roles. In its modern form it is an empirically parameterized approach that cannot be extended toward exact solutions in a prescribed way, ab initio. Thus, it is essential that the weaknesses of the method be identified and likely shortcomings anticipated in advance. We consider four known systematic failures of modern DFT: dispersion, charge transfer, extended pi conjugation, and bond cleavage. Their ramifications for molecular electronics applications are outlined and we suggest that great care is required when using modern DFT to partition charge flow across electrode-molecule junctions, screen applied electric fields, position molecular orbitals with respect to electrode Fermi energies, and in evaluating the distance dependence of through-molecule conductivity. The causes of these difficulties are traced to errors inherent in the types of density functionals in common use, associated with their inability to treat very long-range electron correlation effects. Heuristic enhancements of modern DFT designed to eliminate individual problems are outlined, as are three new schemes that each represent significant departures from modern DFT implementations designed to provide a priori improvements in at least one and possible all problem areas. Finally, fully semiempirical schemes based on both Hartree-Fock and Kohn-Sham theory are described that, in the short term, offer the means to avoid the inherent problems of modern DFT and, in the long term, offer competitive accuracy at dramatically reduced computational costs.

Stability and electronic structure of carbon capsules with superior gas storage properties: A theoretical study

International Nuclear Information System (INIS)

Manna, Arun K.; Pati, Swapan K.

2013-01-01

Highlights: • Stability and electronic structure of various carbon capsules are studied. • Effects of capsule’s sizes on electronic and optical properties are explored. • Changes in cohesive and formation energy and electronic gap are discussed. • Capsule’s gas storage propensity is addressed using DFT and ab initio MD. • Capsule’s optical absorptions are discussed with and without stored gas molecules. - Abstract: Structures, electronic and optical properties of carbon nanocapsules of varying sizes (length and diameter) are studied using first-principles density functional theory. Based on calculated cohesive energy, formation energy, electronic gap and extent of orbital delocalization, we examine structural stability and changes in low-energy physics of these carbon capsules. We find that both cohesive and formation energy decrease with increase in capsule’s sizes, indicating their greater structural rigidity and favorable formation feasibility. The electronic gap also decreases with increase in capsule’s sizes due to the larger electronic delocalization. The simulated optical absorption spectra show lowering of low-energy peak positions with increase in the capsule’s dimensions, consistent with the reduction in electronic gap. Additionally, we also provide an estimate of gas storage capacity for the larger carbon capsule (C 460 ) considered. We find 7.69 wt.% and 28.08 wt.% storage propensity for hydrogen and carbon dioxide gases, respectively, which clearly suggests their potential use as light storage materials

Structure and Electronic Properties of Cerium Orthophosphate: Theory and Experiment

Energy Technology Data Exchange (ETDEWEB)

Adelstein, Nicole; Mun, B. Simon; Ray, Hannah; Ross Jr, Phillip; Neaton, Jeffrey; De Jonghe, Lutgard

2010-07-27

Structural and electronic properties of cerium orthophosphate (CePO{sub 4}) are calculated using density functional theory (DFT) with the local spin-density approximation (LSDA+U), with and without gradient corrections (GGA-(PBE)+U), and compared to X-ray diffraction and photoemission spectroscopy measurements. The density of states is found to change significantly as the Hubbard parameter U, which is applied to the Ce 4f states, is varied from 0 to 5 eV. The calculated structural properties are in good agreement with experiment and do not change significantly with U. Choosing U = 3 eV for LDSA provides the best agreement between the calculated density of states and the experimental photoemission spectra.

Electronic and optical properties of families of polycyclic aromatic hydrocarbons: A systematic (time-dependent) density functional theory study

International Nuclear Information System (INIS)

Malloci, G.; Cappellini, G.; Mulas, G.; Mattoni, A.

2011-01-01

Graphical abstract: Electronic absorption spectra of the neutral molecules of the four PAH classes considered, as computed using the real-time real-space TD-DFT. Highlights: →We present a systematic comparative study of families of PAHs. → We computed electronic, optical, and transport properties as a function of size. → We considered oligoacenes, phenacenes, circumacenes, and oligorylenes. → Circumacenes have the best transport properties compared to the other classes. → Oligorylenes are much more efficient in absorbing low-energy photons. - Abstract: Homologous classes of polycyclic aromatic hydrocarbons (PAHs) in their crystalline state are among the most promising materials for organic opto-electronics. Following previous works on oligoacenes we present a systematic comparative study of the electronic, optical, and transport properties of oligoacenes, phenacenes, circumacenes, and oligorylenes. Using density functional theory (DFT) and time-dependent DFT we computed: (i) electron affinities and first ionization energies; (ii) quasiparticle correction to the highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) gap; (iii) molecular reorganization energies and (iv) electronic absorption spectra of neutral and ±1 charged systems. The excitonic effects are estimated by comparing the optical gap and the quasiparticle corrected HOMO-LUMO energy gap. For each molecular property computed, general trends as a function of molecular size and charge state are discussed. Overall, we find that circumacenes have the best transport properties, displaying a steeper decrease of the molecular reorganization energy at increasing sizes, while oligorylenes are much more efficient in absorbing low-energy photons in comparison to the other classes.

Temperature-dependent surface structure, composition, and electronic properties of the clean SrTiO3(111) crystal face: Low-energy-electron diffraction, Auger-electron spectroscopy, electron energy loss, and ultraviolet-photoelectron spectroscopy studies

International Nuclear Information System (INIS)

Lo, W.J.; Somorjai, G.A.

1978-01-01

Low-energy-electron diffraction, Auger-electron spectroscopy, electron-energy-loss, and ultraviolet-photoelectron spectroscopies were used to study the structure, composition, and electron energy distribution of a clean single-crystal (111) face of strontium titanate (perovskite). The dependence of the surface chemical composition on the temperature has been observed along with corresponding changes in the surface electronic properties. High-temperature Ar-ion bombardment causes an irreversible change in the surface structure, stoichiometry, and electron energy distribution. In contrast to the TiO 2 surface, there are always significant concentrations of Ti 3+ in an annealed ordered SrTiO 3 (111) surface. This stable active Ti 3+ monolayer on top of a substrate with large surface dipole potential makes SrTiO 3 superior to TiO 2 when used as a photoanode in the photoelectrochemical cell

First-principles study of the structural and electronic properties of III-phosphides

Energy Technology Data Exchange (ETDEWEB)

Ahmed, Rashid [Centre for High Energy Physics, University of the Punjab, Lahore 54590 (Pakistan)], E-mail: rasofi@hotmail.com; Fazal-e-Aleem [Centre for High Energy Physics, University of the Punjab, Lahore 54590 (Pakistan); Hashemifar, S. Javad; Akbarzadeh, Hadi [Department of Physics, Isfahan University of Technology, Isfahan 84156 (Iran, Islamic Republic of)

2008-05-01

We use density functional theory and different forms of the exchange-correlation approximation to calculate the structural and electronic properties of tetrahedrally coordinated III-phosphide semiconductors. The computed results for structural properties using generalized gradient approximation (GGA) agree well with the experimental data. For reliable description of energy band gap values, another form of GGA developed by Engel and Vosko has been applied. As anticipated, boron phosphide was found to be the hardest compound due to the strong B-P covalent bonding.

Local structural and electronic properties of V2O3 and ZnV2O4

International Nuclear Information System (INIS)

Pfalzer, P.

2004-01-01

In this thesis the electronically correlated transition metal oxide compounds V 2 O 3 and ZnV 2 O 4 , which are of basic interest for solid state physics, are investigated using X-ray absorption techniques. Measurements of the fine structure at Vanadium and Oxygen K absorption edges together with a comparison to theoretically calculated spectra show that the local properties of these materials, which under certain conditions deviate drastically from the long-range properties known so far, crucially influence the characteristic behaviour. It is shown that the two insulating phases of V 2 O 3 (the paramagnetic insulating (PI) and the antiferromagnetic insulating (AFI) phase) exhibit very similar local properties which are well distinguished from those of the paramagnetic metallic (PM) phase. In particular, a disagreement is found between the local and the long-range spatial symmetry of the PI phase. It is further shown that at the metal-insulator transition from the PM to the AFI phase structural changes preceed changes of the electronic and magnetic properties. This suggests that the metal-insulator transition is structurally driven. In ZnV 2 O 4 characteristic differences are found between the local properties of single crystalline and powdered samples. These originate either from strain in the single crystals or from anisotropy of the electronic states

First-principles study of structural & electronic properties of pyramidal silicon nanowire

Energy Technology Data Exchange (ETDEWEB)

Jariwala, Pinank; Thakor, P. B. [Department of Physics, Veer Narmad South Gujarat University, Surat 395 007, Gujarat (India); Singh, Deobrat; Sonvane, Y. A., E-mail: yasonvane@gmail.com [Department of Applied Physics, S. V. National Institute of Technology, Surat 395 007 (India); Gupta, Sanjeev K. [Department of Physics, St. Xavier’s College, Ahmedabad 38 0009 (India)

2016-05-23

We have investigated the stable structural and electronic properties of Silicon (Si) nanowires having different cross-sections with 5-7 Si atoms per unit cell. These properties of the studied Si nanowires were significantly changed from those of diamond bulk Si structure. The binding energy increases as increasing atoms number per unit cell in different SiNWs structures. All the nanowires structures are behave like metallic rather than semiconductor in bulk systems. In general, the number of conduction channels increases when the nanowire becomes thicker. The density of charge revealed delocalized metallic bonding for all studied Si nanowires.

The Electronic and Optical Properties of Au Doped Single-Layer Phosphorene

Science.gov (United States)

Zhu, Ziqing; Chen, Changpeng; Liu, Jiayi; Han, Lu

2018-01-01

The electronic properties and optical properties of single and double Au-doped phosphorene have been comparatively investigated using the first-principles plane-wave pseudopotential method based on density functional theory. The decrease from direct band gap 0.78 eV to indirect band gap 0.22 and 0.11 eV are observed in the single and double Au-doped phosphorene, respectively. The red shifts of absorbing edge occur in both doped systems, which consequently enhance the absorbing of infrared light in phosphorene. Band gap engineering can, therefore, be used to directly tune the optical absorption of phosphorene system by substitutional Au doping.

Optical and magneto-optical properties of the electron-doped and hole-doped C{sub 82} crystal

Energy Technology Data Exchange (ETDEWEB)

Rostampour, E., E-mail: el_rostampour@yahoo.com [Plasma Physics Research Center, Science and Research Branch, Islamic Azad University, Tehran (Iran, Islamic Republic of); Koohi, A. [Plasma Physics and Nuclear Fusion Research School, Nuclear Science and Technology Research Institute, AEOI, Tehran (Iran, Islamic Republic of)

2015-01-15

The optical and magnetic properties of the doped C{sub 82} crystal have been investigated by Su–Schrieffer–Heeger (SSH) model, which is based on the Ewald method. When the C{sub 82} molecule is doped with one electron (or hole), a single electron is remained in the energy level that affects the optical and magnetic properties of the C{sub 82} crystal. The lattice and electronic structures of C{sub 82} changed with doping electron (or hole) in the molecule of C{sub 82}. Therefore, polarons are predicted in doped fullerenes. The obtained results showed that the dielectric tensor of the C{sub 82} crystal increased with doping electron (or hole) in the molecule of C{sub 82}. The spectral shapes of the dielectric tensor, circular dichroism and birefringence coefficient of the C{sub 82} crystal turn out to be determined mainly by the geometrical distributions of the pentagons in the fullerene structures.

H2+ embedded in a Debye plasma: Electronic and vibrational properties

International Nuclear Information System (INIS)

Angel, M.L.; Montgomery, H.E.

2011-01-01

The effect of plasma screening on the electronic and vibrational properties of the H 2 + molecular ion was analyzed within the Born-Oppenheimer approximation. When a molecule is embedded in a plasma, the plasma screens the electrostatic interactions. This screening is accounted in the Schroedinger equation by replacing the Coulomb potentials with Yukawa potentials that incorporate the Debye length as a screening parameter. Variational expansions in confocal elliptical coordinates were used to calculate energies of the 1sσ g and 2pσ u states over a range of Debye lengths and bond distances. When the Debye length is comparable to the equilibrium bond distance, the dissociation energy is reduced while the equilibrium internuclear separation is increased. Expectation values, static dipole polarizabilities and spectroscopic constants were calculated for the 1sσ g state. - Highlights: → Effect of plasma screening on the properties of the H 2 + molecular ion. → Used a variational wavefunction in confocal elliptical coordinates. → Potential energy curves for the ground and first excited state are presented. → Decreasing Debye length increases polarizability of the electron distribution.

Structural stabilities and electronic properties of fully hydrogenated SiC sheet

International Nuclear Information System (INIS)

Wang, Xin-Quan; Wang, Jian-Tao

2011-01-01

The intriguing structural and electronic properties of fully hydrogenated SiC honeycomb sheet are studied by means of ab initio calculations. Based on structure optimization and phonon dispersion analysis, we find that both chair-like and boat-like configurations are dynamically stable, and the chair-like conformer is energetically more favored with an energy gain of 0.03 eV per C atom relative to the boat-like one. The chair-like and boat-like conformers are revealed to be nonmagnetic semiconductors with direct band gaps of 3.84 and 4.29 eV, respectively, both larger than 2.55 eV of pristine SiC sheet. The charge density distributions show that the bondings are characterized with covalency for both chair-like and boat-like conformers. -- Highlights: → Structural and electronic properties of fully hydrogenated SiC sheet are studied. → Both chair-like and boat-like configurations are dynamically stable. → While the chair-like conformer is energetically more favored. → The chair-like and boat-like conformers are nonmagnetic semiconductors. → The bondings are characterized with covalency.

Tunable Electronic and Topological Properties of Germanene by Functional Group Modification

Directory of Open Access Journals (Sweden)

Ceng-Ceng Ren

2018-03-01

Full Text Available Electronic and topological properties of two-dimensional germanene modified by functional group X (X = H, F, OH, CH3 at full coverage are studied with first-principles calculation. Without considering the effect of spin-orbit coupling (SOC, all functionalized configurations become semiconductors, removing the Dirac cone at K point in pristine germanene. We also find that their band gaps can be especially well tuned by an external strain. When the SOC is switched on, GeX (X = H, CH3 is a normal insulator and strain leads to a phase transition to a topological insulator (TI phase. However, GeX (X = F, OH becomes a TI with a large gap of 0.19 eV for X = F and 0.24 eV for X = OH, even without external strains. More interestingly, when all these functionalized monolayers form a bilayer structure, semiconductor-metal states are observed. All these results suggest a possible route of modulating the electronic properties of germanene and promote applications in nanoelectronics.

Defect and structural imperfection effects on the electronic properties of BiTeI surfaces

International Nuclear Information System (INIS)

Fiedler, Sebastian; Seibel, Christoph; Lutz, Peter; Bentmann, Hendrik; Reinert, Friedrich; El-Kareh, Lydia; Bode, Matthias; Eremeev, Sergey V; Tereshchenko, Oleg E; Kokh, Konstantin A; Chulkov, Evgueni V; Kuznetsova, Tatyana V; Grebennikov, Vladimir I

2014-01-01

The surface electronic structure of the narrow-gap seminconductor BiTeI exhibits a large Rashba-splitting which strongly depends on the surface termination. Here we report on a detailed investigation of the surface morphology and electronic properties of cleaved BiTeI single crystals by scanning tunneling microscopy, photoelectron spectroscopy (ARPES, XPS), electron diffraction (SPA-LEED) and density functional theory calculations. Our measurements confirm a previously reported coexistence of Te- and I-terminated surface areas originating from bulk stacking faults and find a characteristic length scale of ∼100 nm for these areas. We show that the two terminations exhibit distinct types of atomic defects in the surface and subsurface layers. For electronic states resided on the I terminations we observe an energy shift depending on the time after cleavage. This aging effect is successfully mimicked by depositon of Cs adatoms found to accumulate on top of the I terminations. As shown theoretically on a microscopic scale, this preferential adsorbing behaviour results from considerably different energetics and surface diffusion lengths at the two terminations. Our investigations provide insight into the importance of structural imperfections as well as intrinsic and extrinsic defects on the electronic properties of BiTeI surfaces and their temporal stability. (paper)

Tuning electronic properties of graphene nanoflake polyaromatic hydrocarbon through molecular charge-transfer interactions

Science.gov (United States)

Sharma, Vaishali; Dabhi, Shweta D.; Shinde, Satyam; Jha, Prafulla K.

2018-05-01

By means of first principles calculation we have tuned the electronic properties of graphene nanoflake polyaromatic hydrocarbon via molecular charge transfer. Acceptor/donor Tetracyanoquinodimethane (TCNQ) and Tetrathiafulvalene (TTF) organic molecules are adsorbed on polyaromatic hydrocarbons (PAH) in order to introduce the charge transfer. The substrate's n- or p- type nature depends on the accepting/donating behavior of dopant molecules. Two different classes of PAH (extended form of triangulene) namely Bow-tie graphene nanoflake (BTGNF) and triangular zigzag graphene nanoflake (TZGNF). It is revealed that all the TCNQ and TTF modified graphene nanoflakes exhibit significant changes in HOMO-LUMO gap in range from 0.58 eV to 0.64 eV and 0.01 eV to 0.05 eV respectively. The adsorption energies are in the range of -0.05 kcal/mol to -2.6 kcal/mol. The change in work function is also calculated and discussed, the maximum charge transfer is for TCNQ adsorbed BTGNF. These alluring findings in the tuning of electronic properties will be advantageous for promoting graphene nanoflake polyaromatic hydrocarbon for their applications in electronic devices.

NMR of proteins (4Fe-4S): structural properties and intramolecular electron transfer

International Nuclear Information System (INIS)

Huber, J.G.

1996-01-01

NMR started to be applied to Fe-S proteins in the seventies. Its use has recently been enlarged as the problems arising from the paramagnetic polymetallic clusters ware overcome. Applications to [4Fe-4S] are presented herein. The information derived thereof deepens the understanding of the redox properties of these proteins which play a central role in the metabolism of bacterial cells. The secondary structure elements and the overall folding of Chromatium vinosum ferredoxin (Cv Fd) in solution have been established by NMR. The unique features of this sequence have been shown to fold as an α helix at the C-terminus and as a loop between two cysteines ligand of one cluster: these two parts localize in close proximity from one another. The interaction between nuclear and electronic spins is a source of additional structural information for (4Fe-AS] proteins. The conformation of the cysteine-ligands, as revealed by the Fe-(S γ -C β -H β )Cys dihedral angles, is related to the chemical shifts of the signals associated with the protons of these residues. The longitudinal relaxation times of the protons depend on their distance to the cluster. A quantitative relationship has been established and used to show that the solution structure of the high-potential ferredoxin from Cv differs significantly from the crystal structure around Phe-48. Both parameters (chemical shifts and longitudinal relaxation times) give also insight into the electronic and magnetic properties of the [4Fe-4S] clusters. The rate of intramolecular electron transfer between the two [4FE-4S] clusters of ferredoxins has been measured by NMR. It is far slower in the case of Cv Fd than for shorter ferredoxins. The difference may be associated with changes in the magnetic and/or electronic properties of one cluster. The strong paramagnetism of the [4Fe-4S] clusters, which originally limited the applicability of NMR to proteins containing these cofactors, has been proven instrumental in affording new

Electronic properties of prismatic modifications of single-wall carbon nanotubes

Science.gov (United States)

Tomilin, O. B.; Muryumin, E. E.; Rodionova, E. V.; Ryskina, N. P.

2018-01-01

The article shows the possibility of target modifying the prismatic single-walled carbon nanotubes (SWCNTs) by regular chemisorption of fluorine atoms in the graphene surface. It is shown that the electronic properties of prismatic SWCNT modifications are determined by the interaction of π- and ρ(in-plane)-electron conjugation in the carbon-conjugated subsystems (tracks) formed in the faces. The contributions of π- and ρ(in-plane)-electron conjugation depend on the structural characteristics of the tracks. It was found that the minimum of degree deviation of the track from the plane of the prism face and the maximum of the track width ensure the maximum contribution of the π-electron conjugation, and the band gap of the prismatic modifications of the SWCNT tends to the band gap of the hydrocarbon analog of the carbon track. It is established that the maximum of degree deviation of the track from the plane of the prism face and the maximum of track width ensure the maximum contribution of the ρ(in-plane) electron interface, and the band gap of the prismatic modifications of the SWCNT tends to the band gap of the unmodified carbon nanotube. The calculation of the model systems has been carried out using an ab initio Hartree-Fock method in the 3-21G basis.

Ab initio calculation of the electronic structure and spectroscopic properties of spinel γ-Sn3N4

International Nuclear Information System (INIS)

Ching, W. Y.; Rulis, Paul

2006-01-01

The electronic structure and physical properties of γ-Sn 3 N 4 in the spinel structure are investigated by first-principles calculations. The calculated band structure, electronic bonding, and optical properties are compared with two well-studied spinel nitrides γ-Si 3 N 4 and γ-Ge 3 N 4 . γ-Sn 3 N 4 is a semiconductor with a direct band gap of 1.40 eV and an attractive small electron effective mass of 0.17. Its optical properties are different from that of γ-Si 3 N 4 and γ-Ge 3 N 4 because of the difference in the conduction band minimum. The Sn K, Sn L 3 , Sn M 5 , and N K edges of the x-ray-absorption near-edge structure spectra in γ-Sn 3 N 4 are calculated using a supercell approach and are found to be rich in structures. These spectra are discussed in the context of the electronic structure of the unoccupied conduction band in the presence of the electron core-hole interaction. These calculated spectra can be used for the characterization of this novel compound

Electronic properties of BN-doped bilayer graphene and graphyne in the presence of electric field

Science.gov (United States)

Majidi, R.; Karami, A. R.

2013-11-01

In the present paper, we have used density functional theory to study electronic properties of bilayer graphene and graphyne doped with B and N impurities in the presence of electric field. It has been demonstrated that a band gap is opened in the band structures of the bilayer graphene and graphyne by B and N doping. We have also investigated influence of electric field on the electronic properties of BN-doped bilayer graphene and graphyne. It is found that the band gaps induced by B and N impurities are increased by applying electric field. Our results reveal that doping with B and N, and applying electric field are an effective method to open and control a band gap which is useful to design carbon-based next-generation electronic devices.

Electronic structure and physical properties of Heusler compounds for thermoelectric and spintronic applications

International Nuclear Information System (INIS)

Ouardi, Siham

2012-01-01

This thesis focuses on synthesis as well as investigations of the electronic structure and properties of Heusler compounds for spintronic and thermoelectric applications. The first part reports on the electronic and crystal structure as well as the mechanical, magnetic, and transport properties of the polycrystalline Heusler compound Co 2 MnGe. The crystalline structure was examined in detail by extended X-ray absorption fine structure spectroscopy and anomalous X-ray diffraction. The low-temperature magnetic moment agrees well with the Slater-Pauling rule and indicates a half-metallic ferromagnetic state of the compound, as is predicted by ab-initio calculations. Transport measurements and hard X-ray photoelectron spectroscopy (HAXPES) were performed to explain the electronic structure of the compound. A major part of the thesis deals with a systematical investigation of Heusler compounds for thermoelectric applications. This thesis focuses on the search for new p-type Heusler compounds with high thermoelectric efficiency. The substitutional series NiTi 1-x M x Sn (where M=Sc, V and 0 0.26 Sc 0.04 Zr 0.35 Hf 0.35 Sn. HAXPES valence band measurement show massive in gap states for the parent compounds NiTiSn, CoTiSb and NiTi 0.3 Zr 0.35 Hf 0.35 Sn. This proves that the electronic states close to the Fermi energy play a key role for the behavior of the transport properties. Furthermore, the electronic structure of the gapless Heusler compounds PtYSb, PtLaBi and PtLuSb were investigated by bulk sensitive HAXPES. The linear behavior of the spectra close to εF proves the bulk origin of Dirac-cone type density of states. Furthermore, a systematic study on the optical and transport properties of PtYSb is presented. The compound exhibits promising thermoelectric properties with a high figure of merit (ZT=0.2) and a Hall mobility μh of 300 cm 2 /Vs at 350 K. The last part of this thesis describes the linear dichroism in angular-resolved photoemission from the valence band

Study of the electron beam irradiation effect on some properties of aromatic aliphatic copolyester films

International Nuclear Information System (INIS)

Poveda, Patricia Negrini Siqueira

2008-01-01

Biodegradable and green plastics are the new tendency in the world. The effect of the electron beam irradiation in aromatic aliphatic copolyester and the blend with corn starch films (Ecoflex R and Ecobras R ) were studied by tensile strength at break, elongation at break, Scanning Electronic Microscopy (SEM), Fourier Transform Infrared Spectroscopy (FT-IR), Differential Scanning Calorimetry (DSC), crosslinking degree and biodegradability. The measurements in both, the machine direction and the transverse direction were made for mechanical tests. It was found that, the electron irradiation caused an increase in the strength at break of the blend with corn starch film, when doses of up to 10 kGy were applied. A significant decrease of the elongation at break of the blend with corn starch was observed at doses of 10 kGy and 40 kGy. It was not found important change in tensile properties for aromatic aliphatic copolyester. Structural changes of the samples (crosslinking or degradation) by SEM were not observed. The FT-IR identified the characteristic peaks of each involved functional group (copolyester and corn starch). However, it was not found bands of oxidation of the samples. In the DSC, changes in the melting temperature of the irradiated Ecoflex R and Ecobras R samples, was not identified when compared with the samples of reference. However, it was verified a reduction in the melting enthalpy of the Ecobras R samples after irradiation. The Ecobras R material presented crosslinking, when submitted to doses of 10 kGy and 40 kGy. The Ecoflex R material did not present crosslinking when submitted to these doses. The biodegradability of the materials was evaluated by two methods of test: soil simulated and enzymatic. In both methods, the irradiated samples presented faster biodegradation than the references not irradiated. (author)

Correlated electronic properties of different SrIrO{sub 3}/SrTiO{sub 3} heterostructures

Energy Technology Data Exchange (ETDEWEB)

Kraberger, Gernot J.; Aichhorn, Markus [Institute of Theoretical and Computational Physics, NAWI Graz, Graz University of Technology, Petersgasse 16, 8010 Graz (Austria)

2016-07-01

Strontium iridates are materials that combine strong electronic correlations with pronounced spin-orbit coupling, giving rise to fascinating physical properties. Strategies to purposefully influence and design these materials are a crucial step to further advance this field. A highly promising candidate for achieving this goal is the formation of heterostructures with other materials. Motivated by this quest, we perform calculations within the DFT+DMFT framework to investigate how the geometry of heterostructures of perovskite SrIrO{sub 3} with SrTiO{sub 3} influences their correlated electronic structure. We explore the differences between (001)- and (111)-stacked heterostructures, where the latter are particularly interesting because they form buckled honeycomb lattices that have non-trivial topological properties. For the (001)-heterostructures the effect of varying the thickness of the SrIrO{sub 3} layers, and thus their effective dimensionality, are studied. As an important ingredient we have to consider the effect of lattice distortions - in the form of a rotation of the oxygen cages - on the electronic correlations. We argue how the interplay of all these factors together allows a targeted modification of the electronic properties of the material.

Lattice dynamics and electronic properties of superconducting Nbsub(x)Vsub(1-x)N compounds

International Nuclear Information System (INIS)

Geibel, C.; Rietschel, H.; Pelizzone, M.; Junod, A.; Muller, J.

1982-01-01

The Nbsub(x)Vsub(1-x)N-system presents a pronounced minimum in Tsub(c) at the composition Nbsub(0.5)Vsub(0.5)N. We investigated the structural, the electronic properties and the lattice dynamics of these compounds to study whether this minimum is induced by structural defects, a decrease of the electron-phonon-coupling or by spin fluctuations. (orig.)

Electronic structure and physical properties of Heusler compounds for thermoelectric and spintronic applications

Energy Technology Data Exchange (ETDEWEB)

Ouardi, Siham

2012-03-19

This thesis focuses on synthesis as well as investigations of the electronic structure and properties of Heusler compounds for spintronic and thermoelectric applications. The first part reports on the electronic and crystal structure as well as the mechanical, magnetic, and transport properties of the polycrystalline Heusler compound Co{sub 2}MnGe. The crystalline structure was examined in detail by extended X-ray absorption fine structure spectroscopy and anomalous X-ray diffraction. The low-temperature magnetic moment agrees well with the Slater-Pauling rule and indicates a half-metallic ferromagnetic state of the compound, as is predicted by ab-initio calculations. Transport measurements and hard X-ray photoelectron spectroscopy (HAXPES) were performed to explain the electronic structure of the compound. A major part of the thesis deals with a systematical investigation of Heusler compounds for thermoelectric applications. This thesis focuses on the search for new p-type Heusler compounds with high thermoelectric efficiency. The substitutional series NiTi{sub 1-x}M{sub x}Sn (where M=Sc, V and 0electronic structure and transport properties. The results show the possibility to create n-type and p-type thermoelectrics within one Heusler compound. The pure compounds showed n-type behavior, while under Sc substitution the system switched to p-type behavior. A maximum Seebeck coefficient of +230 {mu}V/K (350 K) was obtained for NiTi{sub 0.26}Sc{sub 0.04}Zr{sub 0.35}Hf{sub 0.35}Sn. HAXPES valence band measurement show massive in gap states for the parent compounds NiTiSn, CoTiSb and NiTi{sub 0.3}Zr{sub 0.35}Hf{sub 0.35}Sn. This proves that the electronic states close to the Fermi energy play a key role for the behavior of the transport properties. Furthermore, the electronic structure of the gapless Heusler compounds PtYSb, PtLaBi and PtLuSb were investigated by bulk

Structural, electronic and vibrational properties of lanthanide monophosphide at high pressure

Energy Technology Data Exchange (ETDEWEB)

Panchal, J. M., E-mail: amitjignesh@yahoo.co.in [Government Engineering College, Gandhinagar382028, Gujarat (India); Department of Physics, University School of Sciences, Gujarat University, Ahmedabad 380009, Gujarat (India); Joshi, Mitesh [Government Polytechnic for Girls, Athwagate, Surat395001, Gujarat (India); Gajjar, P. N., E-mail: pngajjar@rediffmail.com [Department of Physics, University School of Sciences, Gujarat University, Ahmedabad 380009, Gujarat (India)

2016-05-06

A first-principles plane wave self-consistent method with the ultra-soft-pseudopotential scheme in the framework of the density functional theory (DFT) is performed to study structural, electronic and vibrational properties of LaP for Rock-salt (NaCl/Bl) and Cesium-chloride (CsCl/B2) phases. The instability of Rock-salt (NaCl/Bl) phases around the transition is discussed. Conclusions based on electronic energy band structure, density of state, phonon dispersion and phonon density of states in both phases are outlined. The calculated results are consistence and confirm the successful applicability of quasi-harmonic phonon theory for structural instability studies for the alloys.

Structural, electronic and vibrational properties of lanthanide monophosphide at high pressure

International Nuclear Information System (INIS)

Panchal, J. M.; Joshi, Mitesh; Gajjar, P. N.

2016-01-01

A first-principles plane wave self-consistent method with the ultra-soft-pseudopotential scheme in the framework of the density functional theory (DFT) is performed to study structural, electronic and vibrational properties of LaP for Rock-salt (NaCl/Bl) and Cesium-chloride (CsCl/B2) phases. The instability of Rock-salt (NaCl/Bl) phases around the transition is discussed. Conclusions based on electronic energy band structure, density of state, phonon dispersion and phonon density of states in both phases are outlined. The calculated results are consistence and confirm the successful applicability of quasi-harmonic phonon theory for structural instability studies for the alloys.

Optical and electrical properties of some electron and proton irradiated polymers

International Nuclear Information System (INIS)

Mishra, R.; Tripathy, S.P.; Sinha, D.; Dwivedi, K.K.; Ghosh, S.; Khathing, D.T.; Mueller, M.; Fink, D.; Chung, W.H.

2000-01-01

Ion beam treatment studies have been carried out to investigate the potential for improvements in conductivity properties of the polymers Polytetrafluroethylene (PTFE), Polyimide (PI), Polyethyleneterepthalate (PET) and Polypropylene (PP), after 2 MeV electron and 62 MeV proton irradiation. The shift in optical absorption edges as observed by UV-VIS spectra of the irradiated polymers has been correlated to the optical band-gap using Tauc's expression. A decrease in the optical band-gap has been observed in irradiated PP and PTFE, but no considerable change was found for the optical band-gaps of PET and PI. Further AC conductivity measurements confirmed an increase in conductivity in electron irradiated PP

Influence of electron beam irradiation on some properties of polypropylene membrane

International Nuclear Information System (INIS)

Buczkowski, M.; Wawszczak, D.; Starosta, W.

2006-01-01

In case of PP membrane material during electron irradiation outweighed degradation processes of polymeric chains and formation of radicals should be taken into account that stimulate another changes. From the point of view of increasing hydrophilic property, the formation of oligomers of polarity type is important. In the course of presented studies seven samples were treated by electron beam with doses: 5, 10, 14, 20, 25 and 35 kGy. It has been found, that radiation treatment does not change permeability in case of air stream, but causes a decrease of mechanical strength. Irradiation dose, however, should not be higher than about 14 kGy

Periodic density functional theory study of structural and electronic properties of single-walled zinc oxide and carbon nanotubes

Energy Technology Data Exchange (ETDEWEB)

Marana, Naiara L. [Modeling and Molecular Simulations Group, São Paulo State University, UNESP, 17033-360 Bauru, SP (Brazil); Albuquerque, Anderson R. [Federal Institute of Education, Science and Technology of Sertão Pernambucano, 56400-000 Floresta, PE (Brazil); La Porta, Felipe A. [Chemistry Department, Federal Technological University of Paraná, 86036-370 Londrina, PR (Brazil); Longo, Elson [São Paulo State University, Chemistry Institute, UNESP, 14801-907 Araraquara, SP (Brazil); Sambrano, Julio R. [Modeling and Molecular Simulations Group, São Paulo State University, UNESP, 17033-360 Bauru, SP (Brazil)

2016-05-15

Periodic density functional theory calculations with the B3LYP hybrid functional and all-electron Gaussian basis set were performed to simulate the structural and electronic properties as well as the strain and formation energies of single-walled ZnO nanotubes (SWZnONTs) and Carbon nanotubes (SWCNTs) with different chiralities as functions of their diameters. For all SWZnONTs, the band gap, strain energy, and formation energy converge to ~4.5 eV, 0.0 eV/atom, and 0.40 eV/atom, respectively. This result suggests that the nanotubes are formed more easily from the surface than from the bulk. For SWCNTs, the strain energy is always positive, while the formation energy is negative for armchair and zigzag nanotubes, therefore suggesting that these types of nanotubes can be preferentially formed from the bulk. The electronic properties of SWCNTs depend on the chirality; all armchair nanotubes are metallic, while zigzag and chiral nanotubes can be metallic or semiconducting, depending on the n and m vectors. - Graphical abstract: DFT/B3LYP were performed to simulate the structural and electronic properties as well as the strain and formation energies of SWZnONTs and SWCNTs with different chiralities as functions of their diameters. - Highlights: • The energies of SWZnONTs converge for chirality with diameters up 20 Å. • SWCNTs electronic properties depend on the chirality. • The properties of SWZnONTs are very similar to those of monolayer surface.

Investigations of the Electronic Properties and Surface Structures of Aluminium-Rich Quasicrystalline Alloys

Energy Technology Data Exchange (ETDEWEB)

Barrow, Jason A. [Iowa State Univ., Ames, IA (United States)

2003-01-01

The work presented in this dissertation has investigated three distinct areas of interest in the field of quasicrystals: bulk structure, transport properties, and electronic structure. First, they have described the results of a study which explored the fundamental interactions between the atomic species of the icosahedral Al-Pd-Mn quasicrystal. The goal of this work was to determine whether the pseudo-MacKay or Bergman type clusters have a special stability or are merely a geometric coincidence. This was carried out by using laser vaporization to produce gas-phase metal clusters, which were analyzed using time-of-flight mass spectrometry. Both the kinetic and thermodynamic stabilities of the clusters were probed. The data indicated no special stability for either pseudo-MacKay or Bergman type clusters as isolated units. This, however, is not proof that these clusters are simply a geometric coincidence. It is possible that such clusters only have stability in the framework of the bulk matrix and do not exist as isolated units. Next, they have reported their investigations of the bulk thermal transport properties of a decagonal Al-Ni-Co two dimensional quasicrystal in the temperature range 373K-873K. The properties of a sample oriented along the periodic axis and another oriented along the aperiodic axis were measured. A high degree of anisotropy was observed between the aperiodic and periodic directions. Additionally, the properties were measured for a sample miscut to an orientation 45° off-axis. The properties of the miscut sample were shown to have good agreement with a theoretical model used to describe thermal transport in metallic single crystals. This model only considers thermal transport by a free-electron gas; therefore, agreement with experimental data suggests the validity of the Drude free-electron model for the decagonal Al-Ni-Co at these temperatures. Consequently, the observed anisotropy may be adequately described using classical transport

Electron-beam irradiation effects on mechanical properties of PEEK/CF composite

International Nuclear Information System (INIS)

Sasuga, Tsuneo; Seguchi, Tadao

1989-01-01

Carbon fibre-reinforced composite (PEEK/CF) using polyarylether-ether-ketone (PEEK) as a matrix material was prepared and electron-beam irradiation effects on the mechanical properties at low and high temperatures were studied. The flexural strength and modulus of the unirradiated PEEK/CF were almost the same as those of carbon fibre-reinforced composites with epoxide resin. The mechanical properties at room temperature were little affected by irradiation up to 180 MGy, but in the test at 77K the strength of the specimens irradiated over 100 MGy was slightly decreased. The mechanical properties of the unirradiated specimen decreased with increasing testing temperature, but the high-temperature properties were improved by irradiation, i.e. the strength measured at 413K for the specimen irradiated with 120 MGy almost reached the value for the unirradiated specimen measured at room temperature. It was apparent from the viscoelastic measurement that the improvement of mechanical properties at high temperature resulted from the high-temperature shift of the glass transition of the matrix PEEK caused by radiation-induced cross-linking. (author)

Electronic and optical properties of defect CdIn_2Te_4 chalcopyrite semiconductor: A first principle approach

International Nuclear Information System (INIS)

Mishra, S.; Ganguli, B.

2016-01-01

We present detailed study of structural, electronic and optical properties of CdIn_2Te_4 compound. The calculations are carried out using Density Functional theory based Tight Binding Linear Muffin Tin Orbital method. The compound is found to be direct band gap semiconductor with a band gap of 1.03 eV. The band gap is within the limit of LDA underestimation. The calculated structural parameters agree well with the available experimental values. We find a decrements of 9.6% in band gap and significant effects on overall electronic and optical properties due to structural distortions. These effects on optical properties come mainly from the change in transition probability. An-isotropic nature of optical properties get enhanced due to structural distortion. The Calculated real & imaginary parts of dielectric constant and static dielectric constant agree well with the available experimental result. - Highlights: • We present ab-initio calculations of electronic & optical properties of CdIn_2Te_4. • Band gap get reduced by 9.6% due to structural distortion. • Structural distortion has significant effects on optical properties. • Anisotropic nature of optical response functions get enhanced by structural distortion. • Calculated dielectric constant agrees with experimental value.

Structure functions and final-state properties in deeply inelastic electron-proton scattering

International Nuclear Information System (INIS)

Kharraziha, H.

1997-01-01

In this thesis, we give a description of the detailed structure of the proton and a description of the final-state properties in electron-proton scattering. Qualitative results, in a purely gluonic scenario with the leading log approximation, and quantitative results, where quarks are included and some sub-leading corrections have been made, are presented. The quantitative results are in fair agreement with available experimental data and a Monte Carlo event generator for electron-proton scattering is presented. Further, a computer program for calculating QCD colour factors is presented

Improvement of carbon fiber surface properties using electron beam irradiation

International Nuclear Information System (INIS)

Pino, E.S.; Machado, L.D.B.; Giovedi, C.

2007-01-01

Carbon fiber-reinforced advance composites have been used for structural applications, mainly on account of their mechanical properties. The main factor for a good mechanical performance of carbon fiber-reinforced composite is the interfacial interaction between its components, which are carbon fiber and polymeric matrix. The aim of this study is to improve the surface properties of the carbon fiber using ionizing radiation from an electron beam to obtain better adhesion properties in the resultant composite. EB radiation was applied on the carbon fiber itself before preparing test specimens for the mechanical tests. Experimental results showed that EB irradiation improved the tensile strength of carbon fiber samples. The maximum value in tensile strength was reached using doses of about 250 kGy. After breakage, the morphology aspect of the tensile specimens prepared with irradiated and non-irradiated car- bon fibers were evaluated. SEM micrographs showed modifications on the carbon fiber surface. (authors)

Electronic structure and magnetic properties of zigzag blue phosphorene nanoribbons

Energy Technology Data Exchange (ETDEWEB)

Hu, Tao; Hong, Jisang, E-mail: hongj@pknu.ac.kr [Department of Physics, Pukyong National University, Busan 608-737 (Korea, Republic of)

2015-08-07

We investigated the electronic structure and magnetism of zigzag blue phosphorene nanoribbons (ZBPNRs) using first principles density functional theory calculations by changing the widths of ZBPNRs from 1.5 to 5 nm. In addition, the effect of H and O passivation was explored as well. The ZBPNRs displayed intra-edge antiferromagnetic ground state with a semiconducting band gap of ∼0.35 eV; and this was insensitive to the edge structure relaxation effect. However, the edge magnetism of ZBPNRs disappeared with H-passivation. Moreover, the band gap of H-passivated ZBPNRs was greatly enhanced because the calculated band gap was ∼1.77 eV, and this was almost the same as that of two-dimensional blue phosphorene layer. For O-passivated ZBPNRs, we also found an intra-edge antiferromagnetic state. Besides, both unpassivated and O-passivated ZBPNRs preserved almost the same band gap. We predict that the electronic band structure and magnetic properties can be controlled by means of passivation. Moreover, the edge magnetism can be also modulated by the strain. Nonetheless, the intrinsic physical properties are size independent. This feature can be an advantage for device applications because it may not be necessary to precisely control the width of the nanoribbon.

Electronic properties of single-walled chiral carbon nanotube

International Nuclear Information System (INIS)

Mensah, S.Y.; Allotey, F.K.A.; Mensah, N.G.; Nkrumah, G.

2001-09-01

The electronic properties of single-walled chiral carbon nanotube has been studied using the model based on infinitely long carbon atoms wrapped along a base helix of single-walled carbon nanotubes(SWNTs). The problem is solved semiclassically, and current density J, resistivity ρ, thermopower α z , and electrical power factor P calculated. It is noted that the current density j displays negative differential conductivity, whiles the resistivity ρ increases with increasing electrical field. ρ also slowly increases at low temperatures and then gradually increases with increasing temperature. The thermopower α z shows interesting behaviour. Very intriguing is the electrical power factor which shows relatively large values. (author)

First principles study of structural and electronic properties of different phases of boron nitride

Energy Technology Data Exchange (ETDEWEB)

Ahmed, Rashid [Centre for High Energy Physics, University of the Punjab, Lahore 54590 (Pakistan)], E-mail: rasofi@hotmail.com; Fazal-e-Aleem [Centre for High Energy Physics, University of the Punjab, Lahore 54590 (Pakistan); Hashemifar, S. Javad; Akbarzadeh, Hadi [Department of Physics, Isfahan University of Technology, 84156 Isfahan (Iran, Islamic Republic of)

2007-11-15

A theoretical study of structural and electronic properties of the four phases of BN (zincblende, wurtzite, hexagonal and rhombohedral) is presented. The calculations are done by full potential (linear) augmented plane wave plus local orbitals (APW+lo) method based on the density functional theory (DFT) as employed in WIEN2k code. Using the local density approximation (LDA) and generalized gradient approximation (GGA-PBE) for the exchange correlation energy functional, we have calculated lattice parameters, bulk modulus, its pressure derivative and cohesive energy. In order to calculate electronic band structure, another form of the generalized gradient approximation proposed by Engel and Vosko (GGA-EV) has been employed along with LDA and GGA-PBE. It is found that all the three approximations exhibit similar band structure qualitatively. However, GGA-EV gives energy band gap values closer to the measured data. Our results for structural and electronic properties are compared with the experimental and other theoretical results wherever these are available.

Modeling molecular acidity with electronic properties and Hammett constants for substituted benzoic acids.

Science.gov (United States)

Huang, Ying; Liu, Lianghong; Liu, Wanhui; Liu, Shaogang; Liu, Shubin

2011-12-29

Molecular acidity is an important physiochemical property essential in many fields of molecular studies, but an efficient and reliable computational approach to make accurate predictions is still missing. In this work, based on our previous studies to use gas phase electronic properties such as molecular electrostatic potential and valence natural atomic orbitals of the acidic atom and leaving proton, we demonstrate here that different approaches can be employed to tackle this problem. To that end, we employ 196 singly, doubly, and triply substituted benzoic acids for the study. We show that two different approaches are possible, one focusing on the carboxyl group through its localized electronic properties and the other on the substituting groups via Hammett constants and their additivity rule. Our present results clearly exhibit that with the linear models built from the singly substituted species, one can accurately predict the pK(a) values for the doubly and triply substituted species with both of these two approaches. The predictions from these approaches are consistent with each other and agree well with the experimental data. These intrinsically different approaches are the two manifestations of the same molecular acidity property, both valid and complementary to each other. © 2011 American Chemical Society

Synthesis and formation process of SrSO{sub 4}:Sm{sup 3+} phosphors with hierarchical structures and its electron trapping luminescence properties

Energy Technology Data Exchange (ETDEWEB)

Sun, Jiayue, E-mail: jiayue_sun@126.com; Sun, Guangchao; Xue, Bing; Cui, Dianpeng

2013-10-15

Highlights: •SrSO{sub 4} flower-like structures were synthesized by a aqueous solution route. •The as-prepared SrSO{sub 4} crystals have high crystalline. •The flower-like structures are composed of well aligned microtablets. •SrSO{sub 4} nuclei spontaneous attach by an “oriented attachment” process. •The SrSO{sub 4} crystals have excellent electron trapping luminescence properties. -- Abstract: Novel three-dimensional (3D) flower-like Strontium sulfate (SrSO{sub 4}) microstructures with hierarchical architecture were successfully fabricated by using Sr(NO{sub 3}){sub 2} react with Na{sub 2}SO{sub 4} aqueous solution under ambient conditions at room temperature. The SrSO{sub 4} flower-like microcrystals have a uniform diameter of about 10 μm, which are composed of numerous well-aligned single tablet-like SrSO{sub 4} crystals oriented radially to their center. The growth mechanism of the flower-like hierarchical celestine particles is discussed to obtain a better understanding on their formation process. XRD patterns confirm the single crystal phase of SrSO{sub 4}. In the photoluminescence property investigations of SrSO{sub 4}:Sm{sup 3+}, narrow bands observed are well identified with the electronic transition configurations of Sm{sup 3+}. The temperature-dependent photoluminescence spectra show that the temperature of maximum emission intensity is 25 °C. The thermal stability and electron trapping luminescence properties were also characterized.

Investigation of structural, surface morphological, optical properties and first-principles study on electronic and magnetic properties of (Ce, Fe)-co doped ZnO

International Nuclear Information System (INIS)

Arul Mary, J.; Judith Vijaya, J.; Bououdina, M.; John Kennedy, L.; Daie, J.H.; Song, Y.

2015-01-01

We report on the synthesis of ((Zn 1−2x Ce x Fe x ) O (x=0.00, 0.01, 0.02, 0.03, 0.04 and 0.05)) nanoparticles via microwave combustion by using urea as a fuel. To understand how the dopant influenced the structural, magnetic and optical properties of nanoparticles, it was characterized by using X-ray diffraction (XRD), scanning electron microscopy (SEM), energy dispersive X-ray spectroscopy (EDS), diffuse reflectance spectroscopy (DRS), photoluminescence (PL) spectra and vibrating sample magnetometer (VSM). The stability and magnetic properties of Ce and Fe co-doped ZnO were probed by first principle calculations. From the analysis of X-ray diffraction, the samples are identified with the wurtzite crystal structure. The change in lattice parameters, micro-strain, and a small shift in XRD peaks confirms the substitution of co dopants into the ZnO lattice. Morphological investigation of the products revealed the existence of irregular shapes, such as spherical, spherodial and hexagonal. DRS measurements showed a decrease in the energy gap with increasing dopants contents, probably due to an increase in the lattice parameters. PL spectra consist of visible emission, due to the electronic defects, which are related to deep level emissions, such as oxide antisite (O Zn ), interstitial zinc (Zn i ), interstitial oxygen (O i ) and zinc vacancy (V Zn ). Magnetic measurements showed a ferromagnetic behavior for all the doped samples at room temperature. The first principle calculation results showed that the Ce governs the stability, while the Fe adjusts the magnetic characteristics in the Ce and Fe co-doped ZnO

NaAuS chicken-wire-like semiconductor: Electronic structure and optical properties

International Nuclear Information System (INIS)

Reshak, A.H.; Khan, Saleem Ayaz; Kamarudin, H.; Bila, Jiri

2014-01-01

Highlights: • Chicken wire like semiconductor NaAuS was investigated. • Good agreement with experimental data was found. • Electronic charge density of chicken wire like semiconductor NaAuS was obtained. • The calculated uniaxial anisotropy is −0.0005, indicating the strong anisotropy. -- Abstract: The electronic structure, charge density and optical properties of NaAuS a chicken-wire-like semiconductor was calculated using full potential linear augmented plane wave based on density functional theory. The Ceperley-Alder local density approximation, Perdew Becke Ernzerhof Generalized gradient approximation and Engel Voskov Generalized Gradient Approximation were applied to solve the exchange correlation potential. The investigation of band structures and density of states elucidates that Engle Vasko Generalized Gradient Approximation shows close agreement to the experimental data. The calculated valence charge density shows pure ionic nature of Au–Au bond. It becomes partially covalent when Au is connected with two Na atoms. The linear optical susceptibilities of chicken-wire-like NaAuS semiconductor are calculated so as to obtain further insight into the electronic properties. The uniaxial anisotropy is −0.0005, indicating the strong anisotropy of the dielectric function in the NaAuS a chicken-wire-like semiconductor

NaAuS chicken-wire-like semiconductor: Electronic structure and optical properties

Energy Technology Data Exchange (ETDEWEB)

Reshak, A.H. [Institute of Complex Systems, FFPW, CENAKVA, University of South Bohemia in CB, Nove Hrady 37333 (Czech Republic); Center of Excellence Geopolymer and Green Technology, School of Material Engineering, University Malaysia Perlis, 01007 Kangar, Perlis (Malaysia); Khan, Saleem Ayaz, E-mail: sayaz_usb@yahoo.com [Institute of Complex Systems, FFPW, CENAKVA, University of South Bohemia in CB, Nove Hrady 37333 (Czech Republic); Kamarudin, H. [Center of Excellence Geopolymer and Green Technology, School of Material Engineering, University Malaysia Perlis, 01007 Kangar, Perlis (Malaysia); Bila, Jiri [Department of Instrumentation and Control Engineering, Faculty of Mechanical Engineering, CTU in Prague, Technicka 4, 166 07 Prague 6 (Czech Republic)

2014-01-05

Highlights: • Chicken wire like semiconductor NaAuS was investigated. • Good agreement with experimental data was found. • Electronic charge density of chicken wire like semiconductor NaAuS was obtained. • The calculated uniaxial anisotropy is −0.0005, indicating the strong anisotropy. -- Abstract: The electronic structure, charge density and optical properties of NaAuS a chicken-wire-like semiconductor was calculated using full potential linear augmented plane wave based on density functional theory. The Ceperley-Alder local density approximation, Perdew Becke Ernzerhof Generalized gradient approximation and Engel Voskov Generalized Gradient Approximation were applied to solve the exchange correlation potential. The investigation of band structures and density of states elucidates that Engle Vasko Generalized Gradient Approximation shows close agreement to the experimental data. The calculated valence charge density shows pure ionic nature of Au–Au bond. It becomes partially covalent when Au is connected with two Na atoms. The linear optical susceptibilities of chicken-wire-like NaAuS semiconductor are calculated so as to obtain further insight into the electronic properties. The uniaxial anisotropy is −0.0005, indicating the strong anisotropy of the dielectric function in the NaAuS a chicken-wire-like semiconductor.

Stacking-dependent electronic property of trilayer graphene epitaxially grown on Ru(0001)

Energy Technology Data Exchange (ETDEWEB)

Que, Yande; Xiao, Wende, E-mail: wdxiao@iphy.ac.cn, E-mail: hjgao@iphy.ac.cn; Chen, Hui; Wang, Dongfei; Du, Shixuan; Gao, Hong-Jun, E-mail: wdxiao@iphy.ac.cn, E-mail: hjgao@iphy.ac.cn [Institute of Physics and University of Chinese Academy of Sciences, Chinese Academy of Sciences, Beijing 100190 (China)

2015-12-28

The growth, atomic structure, and electronic property of trilayer graphene (TLG) on Ru(0001) were studied by low temperature scanning tunneling microscopy and spectroscopy in combined with tight-binding approximation (TBA) calculations. TLG on Ru(0001) shows a flat surface with a hexagonal lattice due to the screening effect of the bottom two layers and the AB-stacking in the top two layers. The coexistence of AA- and AB-stacking in the bottom two layers leads to three different stacking orders of TLG, namely, ABA-, ABC-, and ABB-stacking. STS measurements combined with TBA calculations reveal that the density of states of TLG with ABC- and ABB-stacking is characterized by one and two sharp peaks near to the Fermi level, respectively, in contrast to the V-shaped feature of TLG with ABA-stacking. Our work demonstrates that TLG on Ru(0001) might be an ideal platform for exploring stacking-dependent electronic properties of graphene.

Tuning the electronic properties at the surface of BaBiO{sub 3} thin films

Energy Technology Data Exchange (ETDEWEB)

Ferreyra, C. [GIyA y INN, CNEA, Av.Gral Paz 1499, (1650), San Martín, Buenos Aires (Argentina); Departamento de Física, Facultad Ciencias Exactas y Naturales, Universidad de Buenos Aires (Argentina); Guller, F.; Llois, A. M.; Vildosola, V. [GIyA y INN, CNEA, Av.Gral Paz 1499, (1650), San Martín, Buenos Aires (Argentina); Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET) (Argentina); Marchini, F.; Williams, F. J. [Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET) (Argentina); Departamento de Química Inorgánica, Analítica y Química-Física, INQUIMAE-CONICET, Facultad Ciencias Exactas y Naturales, Universidad de Buenos Aires, Pabellón 2, Ciudad Universitaria, Buenos Aires (Argentina); Lüders, U. [CRISMAT, CNRS UMR 6508, ENSICAEN, 6 Boulevard Maréchal Juin, 14050 Caen Cedex 4 (France); Albornoz, C. [GIyA y INN, CNEA, Av.Gral Paz 1499, (1650), San Martín, Buenos Aires (Argentina); Leyva, A. G. [GIyA y INN, CNEA, Av.Gral Paz 1499, (1650), San Martín, Buenos Aires (Argentina); Escuela de Ciencia y Tecnología, UNSAM, Campus Miguelete, (1650), San Martín, Buenos Aires (Argentina); and others

2016-06-15

The presence of 2D electron gases at surfaces or interfaces in oxide thin films remains a hot topic in condensed matter physics. In particular, BaBiO{sub 3} appears as a very interesting system as it was theoretically proposed that its (001) surface should become metallic if a Bi-termination is achieved (Vildosola et al., PRL 110, 206805 (2013)). Here we report on the preparation by pulsed laser deposition and characterization of BaBiO{sub 3} thin films on silicon. We show that the texture of the films can be tuned by controlling the growth conditions, being possible to stabilize strongly (100)-textured films. We find significant differences on the spectroscopic and transport properties between (100)-textured and non-textured films. We rationalize these experimental results by performing first principles calculations, which indicate the existence of electron doping at the (100) surface. This stabilizes Bi ions in a 3+ state, shortens Bi-O bonds and reduces the electronic band gap, increasing the surface conductivity. Our results emphasize the importance of surface effects on the electronic properties of perovskites, and provide strategies to design novel oxide heterostructures with potential interface-related 2D electron gases.

Nanoscale magnetism and novel electronic properties of a bilayer bismuth(111) film with vacancies and chemical doping.

Science.gov (United States)

Sahoo, M P K; Zhang, Yajun; Wang, Jie

2016-07-27

Magnetically doped topological insulators (TIs) exhibit several exotic phenomena including the magnetoelectric effect and quantum anomalous Hall effect. However, from an experimental perspective, incorporation of spin moment into 3D TIs is still challenging. Thus, instead of 3D TIs, the 2D form of TIs may open up new opportunities to induce magnetism. Based on first principles calculations, we demonstrate a novel strategy to realize robust magnetism and exotic electronic properties in a 2D TI [bilayer Bi(111) film: abbreviated as Bi(111)]. We examine the magnetic and electronic properties of Bi(111) with defects such as bismuth monovacancies (MVs) and divacancies (DVs), and these defects decorated with 3d transition metals (TMs). It has been observed that the MV in Bi(111) can induce novel half metallicity with a net magnetic moment of 1 μB. The origin of half metallicity and magnetism in MV/Bi(111) is further explained by the passivation of the σ-dangling bonds near the defect site. Furthermore, in spite of the nonmagnetic nature of DVs, the TMs (V, Cr, Mn, and Fe) trapped at the 5/8/5 defect structure of DVs can not only yield a much higher spin moment than those trapped at the MVs but also display intriguing electronic properties such as metallic, semiconducting and spin gapless semiconducting properties. The predicted magnetic and electronic properties of TM/DV/Bi(111) systems are explained through density of states, spin density distribution and Bader charge analysis.