WorldWideScience

Sample records for band gap semiconductors

  1. Proceedings of wide band gap semiconductors

    International Nuclear Information System (INIS)

    Moustakas, T.D.; Pankove, J.I.; Hamakawa, Y.

    1992-01-01

    This book contains the proceedings of wide band gap semiconductors. Wide band gap semiconductors are under intense study because of their potential applications in photonic devices in the visible and ultraviolet part of the electromagnetic spectrum, and devices for high temperature, high frequency and high power electronics. Additionally, due to their unique mechanical, thermal, optical, chemical, and electronic properties many wide band gap semiconductors are anticipated to find applications in thermoelectric, electrooptic, piezoelectric and acoustooptic devices as well as protective coatings, hard coatings and heat sinks. Material systems covered in this symposium include diamond, II-VI compounds, III-V nitrides, silicon carbide, boron compounds, amorphous and microcrystalline semiconductors, chalcopyrites, oxides and halides. The various papers addressed recent experimental and theoretical developments. They covered issues related to crystal growth (bulk and thin films), structure and microstructure, defects, doping, optoelectronic properties and device applications. A theoretical session was dedicated to identifying common themes in the heteroepitaxy and the role of defects in doping, compensation and phase stability of this unique class of materials. Important experimental milestones included the demonstrations of bright blue injection luminescence at room temperatures from junctions based on III-V nitrides and a similar result from multiple quantum wells in a ZnSe double heterojunction at liquid nitrogen temperatures

  2. Review of wide band-gap semiconductors technology

    Directory of Open Access Journals (Sweden)

    Jin Haiwei

    2016-01-01

    Full Text Available Silicon carbide (SiC and gallium nitride (GaN are typical representative of the wide band-gap semiconductor material, which is also known as third-generation semiconductor materials. Compared with the conventional semiconductor silicon (Si or gallium arsenide (GaAs, wide band-gap semiconductor has the wide band gap, high saturated drift velocity, high critical breakdown field and other advantages; it is a highly desirable semiconductor material applied under the case of high-power, high-temperature, high-frequency, anti-radiation environment. These advantages of wide band-gap devices make them a hot spot of semiconductor technology research in various countries. This article describes the research agenda of United States and European in this area, focusing on the recent developments of the wide band-gap technology in the US and Europe, summed up the facing challenge of the wide band-gap technology.

  3. Strain sensitivity of band gaps of Sn-containing semiconductors

    DEFF Research Database (Denmark)

    Li, Hong; Castelli, Ivano Eligio; Thygesen, Kristian Sommer

    2015-01-01

    Tuning of band gaps of semiconductors is a way to optimize materials for applications within photovoltaics or as photocatalysts. One way to achieve this is through applying strain to the materials. We investigate the effect of strain on a range of Sn-containing semiconductors using density...

  4. Optical band gaps of organic semiconductor materials

    Science.gov (United States)

    Costa, José C. S.; Taveira, Ricardo J. S.; Lima, Carlos F. R. A. C.; Mendes, Adélio; Santos, Luís M. N. B. F.

    2016-08-01

    UV-Vis can be used as an easy and forthright technique to accurately estimate the band gap energy of organic π-conjugated materials, widely used as thin films/composites in organic and hybrid electronic devices such as OLEDs, OPVs and OFETs. The electronic and optical properties, including HOMO-LUMO energy gaps of π-conjugated systems were evaluated by UV-Vis spectroscopy in CHCl3 solution for a large number of relevant π-conjugated systems: tris-8-hydroxyquinolinatos (Alq3, Gaq3, Inq3, Al(qNO2)3, Al(qCl)3, Al(qBr)3, In(qNO2)3, In(qCl)3 and In(qBr)3); triphenylamine derivatives (DDP, p-TTP, TPB, TPD, TDAB, m-MTDAB, NPB, α-NPD); oligoacenes (naphthalene, anthracene, tetracene and rubrene); oligothiophenes (α-2T, β-2T, α-3T, β-3T, α-4T and α-5T). Additionally, some electronic properties were also explored by quantum chemical calculations. The experimental UV-Vis data are in accordance with the DFT predictions and indicate that the band gap energies of the OSCs dissolved in CHCl3 solution are consistent with the values presented for thin films.

  5. Ultrawide band gap amorphous oxide semiconductor, Ga–Zn–O

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Junghwan, E-mail: JH.KIM@lucid.msl.titech.ac.jp [Materials and Structures Laboratory, Tokyo Institute of Technology, Mailbox R3-4, 4259 Nagatsuta, Midori-ku, Yokohama (Japan); Miyokawa, Norihiko; Sekiya, Takumi; Ide, Keisuke [Materials and Structures Laboratory, Tokyo Institute of Technology, Mailbox R3-4, 4259 Nagatsuta, Midori-ku, Yokohama (Japan); Toda, Yoshitake [Materials Research Center for Element Strategy, Tokyo Institute of Technology, Mailbox SE-6, 4259 Nagatsuta, Midori-ku, Yokohama (Japan); Hiramatsu, Hidenori; Hosono, Hideo; Kamiya, Toshio [Materials and Structures Laboratory, Tokyo Institute of Technology, Mailbox R3-4, 4259 Nagatsuta, Midori-ku, Yokohama (Japan); Materials Research Center for Element Strategy, Tokyo Institute of Technology, Mailbox SE-6, 4259 Nagatsuta, Midori-ku, Yokohama (Japan)

    2016-09-01

    We fabricated amorphous oxide semiconductor films, a-(Ga{sub 1–x}Zn{sub x})O{sub y}, at room temperature on glass, which have widely tunable band gaps (E{sub g}) ranging from 3.47–4.12 eV. The highest electron Hall mobility ~ 7 cm{sup 2} V{sup −1} s{sup −1} was obtained for E{sub g} = ~ 3.8 eV. Ultraviolet photoemission spectroscopy revealed that the increase in E{sub g} with increasing the Ga content comes mostly from the deepening of the valence band maximum level while the conduction band minimum level remains almost unchanged. These characteristics are explained by their electronic structures. As these films can be fabricated at room temperature on plastic, this achievement extends the applications of flexible electronics to opto-electronic integrated circuits associated with deep ultraviolet region. - Highlights: • Incorporation of H/H{sub 2}O stabilizes the amorphous phase. • Ultrawide band gap (~ 3.8 eV) amorphous oxide semiconductor was fabricated. • The increase in band gap comes mostly from the deepening of the valence band maximum level. • Donor level is more likely aligned to the valence band maximum level.

  6. Twisted bilayer blue phosphorene: A direct band gap semiconductor

    Science.gov (United States)

    Ospina, D. A.; Duque, C. A.; Correa, J. D.; Suárez Morell, Eric

    2016-09-01

    We report that two rotated layers of blue phosphorene behave as a direct band gap semiconductor. The optical spectrum shows absorption peaks in the visible region of the spectrum and in addition the energy of these peaks can be tuned with the rotational angle. These findings makes twisted bilayer blue phosphorene a strong candidate as a solar cell or photodetection device. Our results are based on ab initio calculations of several rotated blue phosphorene layers.

  7. Attractive electron correlation in wide band gap semiconductors by electron-photon interaction

    International Nuclear Information System (INIS)

    Takeda, Hiroyuki; Yoshino, Katsumi

    2004-01-01

    We theoretically demonstrate attractive electron correlation in wide band gap semiconductors by electron-photon interaction. At low temperature, wavevectors of electromagnetic waves absorbed in wide band gap semiconductors cannot be neglected for wavevectors of electron waves; that is, electromagnetic waves affect the movements of electrons. In particular, attractive interaction occurs between two electrons when one electron changes from a valence band to a conduction band and the other electron changes from a conduction band to a valence band

  8. Impact ionisation rate calculations in wide band gap semiconductors

    International Nuclear Information System (INIS)

    Harrison, D.

    1998-09-01

    Calculations of band-to-band impact ionisation rates performed in the semi-classical Fermi's Golden Rule approximation are presented here for the semiconductors GaAs, In 0.53 Ga 0.47 As and Si 0.5 Ge 0.5 at 300K. The crystal band structure is calculated using the empirical pseudopotential method. To increase the speed with which band structure data at arbitrary k-vectors can be obtained, an interpolation scheme has been developed. Energies are quadratically interpolated on adapted meshes designed to ensure accuracy is uniform throughout the Brillouin zone, and pseudowavefunctions are quadratically interpolated on a regular mesh. Matrix elements are calculated from the pseudowavefunctions, and include the terms commonly neglected in calculations for narrow band gap materials and an isotropic approximation to the full wavevector and frequency dependent dielectric function. The numerical integration of the rate over all distinct energy and wavevector conserving transitions is performed using two different algorithms. Results from each are compared and found to be in good agreement, indicating that the algorithms are reliable. The rates for electrons and holes in each material are calculated as functions of the k-vector of the impacting carriers, and found to be highly anisotropic. Average rates for impacting carriers at a given energy are calculated and fitted to Keldysh-type expressions with higher than quadratic dependence of the rate on energy above threshold being obtained in all cases. The average rates calculated here are compared to results obtained by other workers, with reasonable agreement being obtained for GaAs, and poorer agreement obtained for InGaAs and SiGe. Possible reasons for the disagreement are investigated. The impact ionisation thresholds are examined and k-space and energy distributions of generated carriers are determined. The role of threshold anisotropy, variation in the matrix elements and the shape of the bands in determining

  9. Direct optical band gap measurement in polycrystalline semiconductors: A critical look at the Tauc method

    International Nuclear Information System (INIS)

    Dolgonos, Alex; Mason, Thomas O.; Poeppelmeier, Kenneth R.

    2016-01-01

    The direct optical band gap of semiconductors is traditionally measured by extrapolating the linear region of the square of the absorption curve to the x-axis, and a variation of this method, developed by Tauc, has also been widely used. The application of the Tauc method to crystalline materials is rooted in misconception–and traditional linear extrapolation methods are inappropriate for use on degenerate semiconductors, where the occupation of conduction band energy states cannot be ignored. A new method is proposed for extracting a direct optical band gap from absorption spectra of degenerately-doped bulk semiconductors. This method was applied to pseudo-absorption spectra of Sn-doped In 2 O 3 (ITO)—converted from diffuse-reflectance measurements on bulk specimens. The results of this analysis were corroborated by room-temperature photoluminescence excitation measurements, which yielded values of optical band gap and Burstein–Moss shift that are consistent with previous studies on In 2 O 3 single crystals and thin films. - Highlights: • The Tauc method of band gap measurement is re-evaluated for crystalline materials. • Graphical method proposed for extracting optical band gaps from absorption spectra. • The proposed method incorporates an energy broadening term for energy transitions. • Values for ITO were self-consistent between two different measurement methods.

  10. Ohmic metallization technology for wide band-gap semiconductors

    International Nuclear Information System (INIS)

    Iliadis, A.A.; Vispute, R.D.; Venkatesan, T.; Jones, K.A.

    2002-01-01

    Ohmic contact metallizations on p-type 6H-SiC and n-type ZnO using a novel approach of focused ion beam (FIB) surface-modification and direct-write metal deposition will be reviewed, and the properties of such focused ion beam assisted non-annealed contacts will be reported. The process uses a Ga focused ion beam to modify the surface of the semiconductor with different doses, and then introduces an organometallic compound in the Ga ion beam, to effect the direct-write deposition of a metal on the modified surface. Contact resistance measurements by the transmission line method produced values in the low 10 -4 Ω cm 2 range for surface-modified and direct-write Pt and W non-annealed contacts, and mid 10 -5 Ω cm 2 range for surface-modified and pulse laser deposited TiN contacts. An optimum Ga surface-modification dosage window is determined, within which the current transport mechanism of these contacts was found to proceed mainly by tunneling through the metal-modified-semiconductor interface layer

  11. Tuning the band gap in hybrid tin iodide perovskite semiconductors using structural templating.

    Science.gov (United States)

    Knutson, Jeremy L; Martin, James D; Mitzi, David B

    2005-06-27

    Structural distortions within the extensive family of organic/inorganic hybrid tin iodide perovskite semiconductors are correlated with their experimental exciton energies and calculated band gaps. The extent of the in- and out-of-plane angular distortion of the SnI4(2-) perovskite sheets is largely determined by the relative charge density and steric requirements of the organic cations. Variation of the in-plane Sn-I-Sn bond angle was demonstrated to have the greatest impact on the tuning of the band gap, and the equatorial Sn-I bond distances have a significant secondary influence. Extended Hückel tight-binding band calculations are employed to decipher the crystal orbital origins of the structural effects that fine-tune the band structure. The calculations suggest that it may be possible to tune the band gap by as much as 1 eV using the templating influence of the organic cation.

  12. Modeling of Wide-Band-Gap Semiconductor Alloys

    National Research Council Canada - National Science Library

    Lambrecht, W

    1998-01-01

    .... The band structure and the total energy properties of LiGaO2 were studied in relation to its possible role as a substrate for GaN growth and as a model system for cation ordering on wurtzite based lattices...

  13. Growth of Wide Band Gap II-VI Compound Semiconductors by Physical Vapor Transport

    Science.gov (United States)

    Su, Ching-Hua; Sha, Yi-Gao

    1995-01-01

    The studies on the crystal growth and characterization of II-VI wide band gap compound semiconductors, such as ZnTe, CdS, ZnSe and ZnS, have been conducted over the past three decades. The research was not quite as extensive as that on Si, III-V, or even narrow band gap II-VI semiconductors because of the high melting temperatures as well as the specialized applications associated with these wide band gap semiconductors. In the past several years, major advances in the thin film technology such as Molecular Beam Epitaxy (MBE) and Metal Organic Chemical Vapor Deposition (MOCVD) have demonstrated the applications of these materials for the important devices such as light-emitting diode, laser and ultraviolet detectors and the tunability of energy band gap by employing ternary or even quaternary systems of these compounds. At the same time, the development in the crystal growth of bulk materials has not advanced far enough to provide low price, high quality substrates needed for the thin film growth technology.

  14. Advanced electron microscopy of wide band-gap semiconductor materials

    International Nuclear Information System (INIS)

    Fay, M.W.

    2000-10-01

    The microstructure of GaN layers grown by metal organic vapour phase epitaxy on (0001) sapphire substrates using a novel precursor for deposition of AlN buffer layers has been investigated and compared to layers grown using low temperature GaN buffer layers and state-of-the-art material. It has been shown that the quality of layers grown using the novel precursor is comparable to the state-of-the-art material. TEM analysis has been performed of multiple quantum wells of InGaN grown within GaN epitaxial layers by metal organic vapour phase epitaxy. Elementally sensitive TEM techniques have been used to determine the spatial distribution of In and Ga within these structures. Fluctuations in In sensitive images are observed on the nm-scale. Clear evidence of segregation of In during layer growth has been seen. Models of the In segregation are in good agreement with experimental results. Elementally sensitive techniques have been used to investigate the elemental distributions in TiAl and NiAu contacts to GaN. Annealing of TiAl contacts has been seen to result in the formation of a thin interfacial Ti rich phase, and of N depletion at the surface of the GaN layer to the depth of tens of nm. Annealing NiAu contacts at 700 deg. C was seen to result in the formation of Ga-rich interfacial phases, of both crystalline and amorphous structure. ZnS and ZnCdS layers grown on (001) GaP supplied by the University of Hull have been investigated. ZnS layers were found to contain a high density of inclined stacking faults throughout the layer, originating from the interface with the substrate. Energy sensitive techniques have been used to investigate ZnCdS quantum well structures. The use of a ZnCdS superlattice structure around a ZnCdS quantum well to approximate a reduced barrier was seen to result in less thickness variations than when no barrier was used. (author)

  15. On the Integration of Wide Band-gap Semiconductors in Single Phase Boost PFC Converters

    DEFF Research Database (Denmark)

    Hernandez Botella, Juan Carlos

    Power semiconductor technology has dominated the evolution of switched mode power supplies (SMPS). Advances in silicon (Si) technology, as the introduction of metal oxide field effect transistor (MOSFET), isolated gate bipolar transistors (IGBT), superjunction vertical structures and Schottky...... diodes, or the introduction of silicon carbide (SiC) diodes, provided large steps in miniaturization and efficiency improvement of switched mode power converters. Gallium nitride (GaN) and SiC semiconductor devices have already been around for some years. The first one proliferated due to the necessity...... of high frequency operation in optoelectronics applications. On the other hand, Schottky SiC power diodes were introduced in 2001 as an alternative to eliminate reverse recovery issues in Si rectifiers. Wide band-gap semiconductors offer an increased electrical field strength and electron mobility...

  16. Band-engineering of TiO2 as a wide-band gap semiconductor using organic chromophore dyes

    Science.gov (United States)

    Wahyuningsih, S.; Kartini, I.; Ramelan, A. H.; Saputri, L. N. M. Z.; Munawaroh, H.

    2017-07-01

    Bond-engineering as applied to semiconductor materials refers to the manipulation of the energy bands in order to control charge transfer processes in a device. When the device in question is a photoelectrochemical cell, the charges affected by drift become the focus of the study. The ideal band gap of semiconductors for enhancement of photocatalyst activity can be lowered to match with visible light absorption and the location of conduction Band (CB) should be raised to meet the reducing capacity. Otherwise, by the addition of the chromofor organic dyes, the wide-band gab can be influences by interacation resulting between TiO2 surface and the dyes. We have done the impruvisation wide-band gap of TiO2 by the addition of organic chromophore dye, and the addition of transition metal dopand. The TiO2 morphology influence the light absorption as well as the surface modification. The organic chromophore dye was syntesized by formation complexes compound of Co(PAR)(SiPA)(PAR)= 4-(2-piridylazoresorcinol), SiPA = Silyl propil amine). The result showed that the chromophore groups adsorbed onto TiO2 surface can increase the visible light absorption of wide-band gab semiconductor. Initial absorption of a chromophore will affect light penetration into the material surfaces. The use of photonic material as a solar cell shows this phenomenon clearly from the IPCE (incident photon to current conversion efficiency) measurement data. Organic chromophore dyes of Co(PAR)(SiPA) exhibited the long wavelength absorption character compared to the N719 dye (from Dyesol).

  17. Spectroscopic studies on novel donor-acceptor and low band-gap polymeric semiconductors

    International Nuclear Information System (INIS)

    Cravino, A.

    2002-11-01

    Novel low band-gap conjugated polymeric semiconductors as well as conjugated electron donor chains carrying electron acceptor substituents were electrochemically prepared and investigated by means of different spectroscopic techniques. Using in situ FTIR and ESR spectroelectrochemistry, the spectroscopic features of injected positive charges are found to be different as opposed to the negative charge carriers on the same conjugated polymer. These results, for which the theoretical models so far developed do not account, demonstrate the different structure and delocalization of charge carriers with opposite signs. In addition, vibrational spectroscopy results proof the enhanced 'quinoid' character of low band-gap conjugated chains. Excited state spectroscopy was applied to study photoexcitations in conjugated polymers carrying tetracyanoanthraquinone type or fullerene moieties. This novel class of materials, hereafter called double-cable polymers, was found promising as alternative to the conjugated polymer:fullerene mixtures currently used for the preparation of 'bulk-heterojunction' polymeric solar cells. (author)

  18. CdS_xTe_1_-_x ternary semiconductors band gaps calculation using ground state and GW approximations

    International Nuclear Information System (INIS)

    Kheloufi, Nawal; Bouzid, Abderrazak

    2016-01-01

    We present band gap calculations of zinc-blende ternary CdS_xTe_1_-_x semiconductors within the standard DFT and quasiparticle calculations employing pseudopotential method. The DFT, the local density approximation (LDA) and the Generalized Gradient Approximation (GGA) based calculations have given very poor results compared to experimental data. The quasiparticle calculations have been investigated via the one-shot GW approximation. The present paper discuses and confirms the effect of inclusion of the semicore states in the cadmium (Cd) pseudopotential. The obtained GW quasiparticle band gap using Cd"+"2"0 pseudopotential has been improved compared to the obtained results from the available pseudopotential without the treatment of semicore states. Our DFT and quasiparticle band gap results are discussed and compared to the available theoretical calculations and experimental data. - Graphical abstract: Band gaps improvement concerning the binary and ternary alloys using the GW approximation and Cd"2"0"+ pseudopotential with others levels of approximations (the LDA and GGA approximation employing the Cd"1"2"+ and the LDA within Cd"2"0"+ pseudopotential). - Highlights: • The direct Γ- Γ and indirect Γ- X and Γ- L bands gaps show a nonlinear behavior when S content is enhanced. • The quasiparticle band gap result for the investigated semiconductors is improved using the GW approximation. • All CdS_xTe_1_-_x compounds in all compositions range from 0 to 1 are direct band gap semiconductors.

  19. Semiconductors bonds and bands

    CERN Document Server

    Ferry, David K

    2013-01-01

    As we settle into this second decade of the twenty-first century, it is evident that the advances in micro-electronics have truly revolutionized our day-to-day lifestyle. The technology is built upon semiconductors, materials in which the band gap has been engineered for special values suitable to the particular application. This book, written specifically for a one semester course for graduate students, provides a thorough understanding of the key solid state physics of semiconductors. It describes how quantum mechanics gives semiconductors unique properties that enabled the micro-electronics revolution, and sustain the ever-growing importance of this revolution.

  20. Scaling Universality between Band Gap and Exciton Binding Energy of Two-Dimensional Semiconductors

    Science.gov (United States)

    Jiang, Zeyu; Liu, Zhirong; Li, Yuanchang; Duan, Wenhui

    2017-06-01

    Using first-principles G W Bethe-Salpeter equation calculations and the k .p theory, we unambiguously show that for two-dimensional (2D) semiconductors, there exists a robust linear scaling law between the quasiparticle band gap (Eg) and the exciton binding energy (Eb), namely, Eb≈Eg/4 , regardless of their lattice configuration, bonding characteristic, as well as the topological property. Such a parameter-free universality is never observed in their three-dimensional counterparts. By deriving a simple expression for the 2D polarizability merely with respect to Eg, and adopting the screened hydrogen model for Eb, the linear scaling law can be deduced analytically. This work provides an opportunity to better understand the fantastic consequence of the 2D nature for materials, and thus offers valuable guidance for their property modulation and performance control.

  1. High thermal stability solution-processable narrow-band gap molecular semiconductors.

    Science.gov (United States)

    Liu, Xiaofeng; Hsu, Ben B Y; Sun, Yanming; Mai, Cheng-Kang; Heeger, Alan J; Bazan, Guillermo C

    2014-11-19

    A series of narrow-band gap conjugated molecules with specific fluorine substitution patterns has been synthesized in order to study the effect of fluorination on bulk thermal stability. As the number of fluorine substituents on the backbone increase, one finds more thermally robust bulk structures both under inert and ambient conditions as well as an increase in phase transition temperatures in the solid state. When integrated into field-effect transistor devices, the molecule with the highest degree of fluorination shows a hole mobility of 0.15 cm(2)/V·s and a device thermal stability of >300 °C. Generally, the enhancement in thermal robustness of bulk organization and device performance correlates with the level of C-H for C-F substitution. These findings are relevant for the design of molecular semiconductors that can be introduced into optoelectronic devices to be operated under a wide range of conditions.

  2. The study of response of wide band gap semiconductor detectors using the Geant4

    Directory of Open Access Journals (Sweden)

    Hussain Riaz

    2014-01-01

    Full Text Available The energy dependence on the intrinsic efficiency, absolute efficiency, full energy peak absolute efficiency and peak-to-total ratio have been studied for various wide band gap semiconductor detectors using the Geant4 based Monte Carlo simulations. The detector thickness of 1-4 mm and the area in 16-100 mm2 range were considered in this work. In excellent agreement with earlier work (Rybka et al., [20], the Geant4 simulated values of detector efficiencies have been found to decrease with incident g-ray energy. Both for the detector thickness and the detector area, the increasing trends have been observed for total efficiency as well as for full-energy peak efficiency in 0.1 MeV-50 MeV range. For Cd1-xZnxTe, the detector response remained insensitive to changes in relative proportions of Zn. For various wide band gap detectors studied in this work, the detection efficiency of TlBr was found highest over the entire range of energy, followed by the HgI2, CdTe, and then by CZT.

  3. Correlation between the band gap expansion and melting temperature depression of nanostructured semiconductors

    Energy Technology Data Exchange (ETDEWEB)

    Li, Jianwei, E-mail: jwl189@163.com; Zhao, Xinsheng [Laboratory for Quantum Design of Functional Material, School of Physics and Electronic Engineering, Jiangsu Normal University, Xuzhou 221116 (China); Liu, Xinjuan [Center for Coordination Bond and Electronic Engineering, College of Materials Science and Engineering, China Jiliang University, Hangzhou 310018 (China); Zheng, Xuejun [School of Mechanical Engineering, Xiangtan University, Xiangtan, Hunan 411105 (China); Yang, Xuexian [Department of Physics, Jishou University, Jishou 416000, Hunan (China); Zhu, Zhe [School of Materials Science and Engineering, Xiangtan University, Xiangtan, Hunan 411105 (China)

    2015-09-28

    The band gap and melting temperature of a semiconductor are tunable with the size and shape of the specimen at the nanometer scale, and related mechanisms remain as yet unclear. In order to understand the common origin of the size and shape effect on these two seemingly irrelevant properties, we clarify, correlate, formulate, and quantify these two properties of GaAs, GaN, InP, and InN nanocrystals from the perspectives of bond order-length-strength correlation using the core-shell configuration. The consistency in the theoretical predictions, experimental observations, and numerical calculations verify that the broken-bond-induced local bond contraction and strength gain dictates the band gap expansion, while the atomic cohesive energy loss due to bond number reduction depresses the melting point. The fraction of the under-coordinated atoms in the skin shell quantitatively determines the shape and size dependency. The atomic under-coordination in the skin down to a depth of two atomic layers inducing a change in the local chemical bond is the common physical origin.

  4. Optical Characterization of Rare Earth-doped Wide Band Gap Semiconductors

    National Research Council Canada - National Science Library

    Hommerich, Uwe

    1999-01-01

    ...+) PL intensity under below gap excitation. Photoluminescence excitation (PLE) studies revealed that oxygen/carbon introduces a broad below gap PLE band, which provides an efficient pathway for E(3+) excitation...

  5. ZnO-based semiconductors with tunable band gap for solar sell applications

    Science.gov (United States)

    Itagaki, N.; Matsushima, K.; Yamashita, D.; Seo, H.; Koga, K.; Shiratani, M.

    2014-03-01

    In this study, we discuss the potential advantages of a new ZnO-based semiconductor, ZnInON (ZION), for application in multi quantum-well (MQW) photovoltaics. ZION is a pseudo-binary alloy of ZnO and InN, which has direct and tunable band gaps over the entire visible spectrum. It was found from simulation results that owing to the large piezoelectric constant, the spatial overlap of the electron and hole wave functions in the QWs is significantly small on the order of 10-2, where the strong piezoelectric field enhances the separation of photo generated carriers. As a result, ZION QWs have low carrier recombination rate of 1014-1018 cm-3s-1, which is much lower than that in conventional QWs such as InGaAs/GaAs QW (1019 cm-3s-1) and InGaN/GaN QW (1018-1018 cm-3s-1). The long carrier life time in ZION QWs (˜1μs) should enable the extraction of photo-generated carriers from well layers before the recombination, and thus increase Voc and Jsc. These simulation results are consistent with our experimental data showing that both Voc and Jsc of a p-i-n solar cell with strained ZION MQWs and thus the efficiency were increased by the superimposition of laser light with lower photon energy than the band gap energy of the QWs. Since the laser light contributed not to carrier generation but to the carrier extraction from the QWs, and no increase in Voc and Jsc was observed for relaxed ZION MQWs, the improvement in the efficiency was attributed to the long carrier lifetime in the strained ZION QWs.

  6. Band Gap Distortion in Semiconductors Strongly Driven by Intense Mid-Infrared Laser Fields

    Science.gov (United States)

    Kono, J.; Chin, A. H.

    2000-03-01

    Crystalline solids non-resonantly driven by intense time-periodic electric fields are predicted to exhibit unusual band-gap distortion.(e.g., Y. Yacoby, Phys. Rev. 169, 610 (1968); L.C.M. Miranda, Solid State Commun. 45, 783 (1983); J.Z. Kaminski, Acta Physica Polonica A 83, 495(1993).) Such non-perturbative effects have not been observed to date because of the unavoidable sample damage due to the very high intensity required using conventional lasers ( 1 eV photon energy). Here, we report the first clear evidence of laser-induced bandgap shrinkage in semiconductors under intense mid-infrared (MIR) laser fields. The use of long-wavelength light reduces the required intensity and prohibits strong interband absorption, thereby avoiding the damage problem. The significant sub-bandgap absorption persists only during the existence of the MIR laser pulse, indicating the virtual nature of the effect. We show that this particular example of non-perturbative behavior, known as the dynamical Franz-Keldysh effect, occurs when the effective ponderomotive potential energy is comparable to the photon energy of the applied field. This work was supported by ONR, NSF, JST and NEDO.

  7. Emission Channeling Studies on the Behaviour of Light Alkali Atoms in Wide-Band-Gap Semiconductors

    CERN Multimedia

    Recknagel, E; Quintel, H

    2002-01-01

    % IS342 \\\\ \\\\ A major problem in the development of electronic devices based on diamond and wide-band-gap II-VI compound semiconductors, like ZnSe, is the extreme difficulty of either n- or p-type doping. The only reports of successful n-type doping of diamond involves ion implanted Li, which was found to be an intersititial donor. Recent theoretical calculations suggest that Na, P and N dopant atoms are also good candidates for n-type doping of diamond. No experimental evidence has been obtained up to now, mainly because of the complex and partly unresolved defect situation created during ion implantation, which is necessary to incorporate potential donor atoms into diamond. \\\\ \\\\In the case of ZnSe, considerable effort has been invested in trying to fabricate pn-junctions in order to make efficient, blue-light emitting diodes. However, it has proved to be very difficult to obtain p-type ZnSe, mainly because of electrical compensation related to background donor impurities. Li and Na are believed to be ampho...

  8. Anomalous composition dependence of the band gap pressure coefficients in In-containing nitride semiconductors

    DEFF Research Database (Denmark)

    Gorczyca, I.; Kamińska, A.; Staszczak, G.

    2010-01-01

    The pressure-induced changes in the electronic band structures of In-containing nitride alloys, InxGa1-xN and InxAl1-xN are examined experimentally as well as by ab initio calculations. It is found that the band gap pressure coefficients, dEg/dp, exhibit very large bowing with x, and calculations...

  9. Calculation of Energy Diagram of Asymmetric Graded-Band-Gap Semiconductor Superlattices.

    Science.gov (United States)

    Monastyrskii, Liubomyr S; Sokolovskii, Bogdan S; Alekseichyk, Mariya P

    2017-12-01

    The paper theoretically investigates the peculiarities of energy diagram of asymmetric graded-band-gap superlattices with linear coordinate dependences of band gap and electron affinity. For calculating the energy diagram of asymmetric graded-band-gap superlattices, linearized Poisson's equation has been solved for the two layers forming a period of the superlattice. The obtained coordinate dependences of edges of the conduction and valence bands demonstrate substantial transformation of the shape of the energy diagram at changing the period of the lattice and the ratio of width of the adjacent layers. The most marked changes in the energy diagram take place when the period of lattice is comparable with the Debye screening length. In the case when the lattice period is much smaller that the Debye screening length, the energy diagram has the shape of a sawtooth-like pattern.

  10. Energy Impacts of Wide Band Gap Semiconductors in U.S. Light-Duty Electric Vehicle Fleet.

    Science.gov (United States)

    Warren, Joshua A; Riddle, Matthew E; Graziano, Diane J; Das, Sujit; Upadhyayula, Venkata K K; Masanet, Eric; Cresko, Joe

    2015-09-01

    Silicon carbide and gallium nitride, two leading wide band gap semiconductors with significant potential in electric vehicle power electronics, are examined from a life cycle energy perspective and compared with incumbent silicon in U.S. light-duty electric vehicle fleet. Cradle-to-gate, silicon carbide is estimated to require more than twice the energy as silicon. However, the magnitude of vehicle use phase fuel savings potential is comparatively several orders of magnitude higher than the marginal increase in cradle-to-gate energy. Gallium nitride cradle-to-gate energy requirements are estimated to be similar to silicon, with use phase savings potential similar to or exceeding that of silicon carbide. Potential energy reductions in the United States vehicle fleet are examined through several scenarios that consider the market adoption potential of electric vehicles themselves, as well as the market adoption potential of wide band gap semiconductors in electric vehicles. For the 2015-2050 time frame, cumulative energy savings associated with the deployment of wide band gap semiconductors are estimated to range from 2-20 billion GJ depending on market adoption dynamics.

  11. Photo-Induced Electron Spin Polarization in a Narrow Band Gap Semiconductor Nanostructure

    International Nuclear Information System (INIS)

    Peter, A. John; Lee, Chang Woo

    2012-01-01

    Photo-induced spin dependent electron transmission through a narrow gap InSb/InGa x Sb 1−x semiconductor symmetric well is theoretically studied using transfer matrix formulism. The transparency of electron transmission is calculated as a function of electron energy for different concentrations of gallium. Enhanced spin-polarized photon assisted resonant tunnelling in the heterostructure due to Dresselhaus and Rashba spin-orbit coupling induced splitting of the resonant level and compressed spin-polarization are observed. Our results show that Dresselhaus spin-orbit coupling is dominant for the photon effect and the computed polarization efficiency increases with the photon effect and the gallium concentration

  12. Effects of Calcination Holding Time on Properties of Wide Band Gap Willemite Semiconductor Nanoparticles by the Polymer Thermal Treatment Method

    Directory of Open Access Journals (Sweden)

    Ibrahim Mustapha Alibe

    2018-04-01

    Full Text Available Willemite is a wide band gap semiconductor used in modern day technology for optoelectronics application. In this study, a new simple technique with less energy consumption is proposed. Willemite nanoparticles (NPs were produced via a water–based solution consisting of a metallic precursor, polyvinylpyrrolidone (PVP, and underwent a calcination process at 900 °C for several holding times between 1–4 h. The FT–IR and Raman spectra indicated the presence of metal oxide bands as well as the effective removal of PVP. The degree of the crystallization and formation of the NPs were determined by XRD. The mean crystallite size of the NPs was between 18.23–27.40 nm. The morphology, particle shape and size distribution were viewed with HR-TEM and FESEM analysis. The willemite NPs aggregate from the smaller to larger particles with an increase in calcination holding time from 1–4 h with the sizes ranging between 19.74–29.71 nm. The energy values obtained from the experimental band gap decreased with increasing the holding time over the range of 5.39 eV at 1 h to at 5.27 at 4 h. These values match well with band gap obtained from the Mott and Davis model for direct transition. The findings in this study are very promising and can justify the use of these novel materials as a potential candidate for green luminescent optoelectronic applications.

  13. Penta-SiC5 monolayer: A novel quasi-planar indirect semiconductor with a tunable wide band gap

    Science.gov (United States)

    Naseri, Mosayeb

    2018-03-01

    In this paper, by using of the first principles calculations in the framework of the density functional theory, we systematically investigated the structure, stability, electronic and optical properties of a novel two-dimensional pentagonal monolayer semiconductors namely penta-SiC5 monolayer. Comparing elemental silicon, diamond, and previously reported 2D carbon allotropes, our calculation shows that the predicted penta-SiC5 monolayer has a metastable nature. The calculated results indicate that the predicted monolayer is an indirect semiconductor with a wide band gap of about 2.82 eV by using Heyd-Scuseria-Ernzerhof (HSE06) hybrid functional level of theory which can be effectively tuned by external biaxial strains. The obtained exceptional electronic properties suggest penta-SiC5 monolayer as promising candidates for application in new electronic devices in nano scale.

  14. Indium oxide—a transparent, wide-band gap semiconductor for (opto)electronic applications

    International Nuclear Information System (INIS)

    Bierwagen, Oliver

    2015-01-01

    The present review takes a semiconductor physics perspective to summarize the state-of-the art of In 2 O 3 in relation to applications. After discussing conventional and novel applications, the crystal structure, synthesis of single-crystalline material, band-structure and optical transparency are briefly introduced before focussing on the charge carrier transport properties. The issues of unintentional n-type conductivity and its likely causes, the surface electron accumulation, and the lack of p-type conductivity will be presented. Intentional doping will be demonstrated to control the electron concentration and resistivity over a wide range, but is also subject to compensation. The control of the surface accumulation in relation to Schottky and ohmic contacts will be demonstrated. In the context of scattering mechanisms, the electron mobility and its limits will be discussed. Finally, the Seebeck coefficient and its significance will be shown, and ferromagnetic doping of In 2 O 3 will be critically discussed. With this overview most if not all ingredients for the use of In 2 O 3 as semiconductor material in novel or improved conventional devices will be given. (invited review)

  15. Structural, optical and electrical properties of tin oxide thin films for application as a wide band gap semiconductor

    Energy Technology Data Exchange (ETDEWEB)

    Sethi, Riti; Ahmad, Shabir; Aziz, Anver; Siddiqui, Azher Majid, E-mail: amsiddiqui@jmi.ac.in [Department of Physics, Jamia Millia Islamia, New Delhi-110025 (India)

    2015-08-28

    Tin oxide (SnO) thin films were synthesized using thermal evaporation technique. Ultra pure metallic tin was deposited on glass substrates using thermal evaporator under high vacuum. The thickness of the tin deposited films was kept at 100nm. Subsequently, the as-deposited tin films were annealed under oxygen environment for a period of 3hrs to obtain tin oxide films. To analyse the suitability of the synthesized tin oxide films as a wide band gap semiconductor, various properties were studied. Structural parameters were studied using XRD and SEM-EDX. The optical properties were studied using UV-Vis Spectrophotometry and the electrical parameters were calculated using the Hall-setup. XRD and SEM confirmed the formation of SnO phase. Uniform texture of the film can be seen through the SEM images. Presence of traces of unoxidised Sn has also been confirmed through the XRD spectra. The band gap calculated was around 3.6eV and the optical transparency around 50%. The higher value of band gap and lower value of optical transparency can be attributed to the presence of unoxidised Sn. The values of resistivity and mobility as measured by the Hall setup were 78Ωcm and 2.92cm{sup 2}/Vs respectively. The reasonable optical and electrical parameters make SnO a suitable candidate for optoelectronic and electronic device applications.

  16. Sub-band-gap absorption of Cu(In,Ga)Se{sub 2} thin film semiconductors

    Energy Technology Data Exchange (ETDEWEB)

    Meessen, Max; Brueggemann, Rudolf; Bauer, Gottfried H. [Carl von Ossietzky University Oldenburg (Germany)

    2012-07-01

    The sub-band-gap absorption of Cu(In,Ga)Se{sub 2} thin films has been studied by photothermal deflection spectroscopy (PDS) in conjunction with optical transmittance spectroscopy. The resulting absorption coefficients are compared to those calculated from photoluminescence spectra using Planck's generalized law. Quantities related to the absorption like Urbach energy and defect densities are derived from the absorption curves. This concept has been applied to a series of bromine-methanol etched Cu(In{sub x-1},Ga{sub x})Se{sub 2} (x=0.3) absorbers with varying thicknesses. A shift in the band gap is observed with both methods and can be related to the gallium gradient in the samples. In contrast, the Urbach energy and defect absorption values are not substantially affected by the etching process. The influence of CdS buffer layers or highly thermally conductive metallic back contacts on PDS results is studied by measuring nominally identical samples with and without those layers.

  17. CdS{sub x}Te{sub 1-x} ternary semiconductors band gaps calculation using ground state and GW approximations

    Energy Technology Data Exchange (ETDEWEB)

    Kheloufi, Nawal; Bouzid, Abderrazak, E-mail: a_bouzid34@hotmail.com

    2016-06-25

    We present band gap calculations of zinc-blende ternary CdS{sub x}Te{sub 1-x} semiconductors within the standard DFT and quasiparticle calculations employing pseudopotential method. The DFT, the local density approximation (LDA) and the Generalized Gradient Approximation (GGA) based calculations have given very poor results compared to experimental data. The quasiparticle calculations have been investigated via the one-shot GW approximation. The present paper discuses and confirms the effect of inclusion of the semicore states in the cadmium (Cd) pseudopotential. The obtained GW quasiparticle band gap using Cd{sup +20} pseudopotential has been improved compared to the obtained results from the available pseudopotential without the treatment of semicore states. Our DFT and quasiparticle band gap results are discussed and compared to the available theoretical calculations and experimental data. - Graphical abstract: Band gaps improvement concerning the binary and ternary alloys using the GW approximation and Cd{sup 20+} pseudopotential with others levels of approximations (the LDA and GGA approximation employing the Cd{sup 12+} and the LDA within Cd{sup 20+} pseudopotential). - Highlights: • The direct Γ- Γ and indirect Γ- X and Γ- L bands gaps show a nonlinear behavior when S content is enhanced. • The quasiparticle band gap result for the investigated semiconductors is improved using the GW approximation. • All CdS{sub x}Te{sub 1-x} compounds in all compositions range from 0 to 1 are direct band gap semiconductors.

  18. Band structure of semiconductors

    CERN Document Server

    Tsidilkovski, I M

    2013-01-01

    Band Structure of Semiconductors provides a review of the theoretical and experimental methods of investigating band structure and an analysis of the results of the developments in this field. The book presents the problems, methods, and applications in the study of band structure. Topics on the computational methods of band structure; band structures of important semiconducting materials; behavior of an electron in a perturbed periodic field; effective masses and g-factors for the most commonly encountered band structures; and the treatment of cyclotron resonance, Shubnikov-de Haas oscillatio

  19. Nanostructured pyronin Y thin films as a new organic semiconductor: Linear/nonlinear optics, band gap and dielectric properties

    Energy Technology Data Exchange (ETDEWEB)

    Zahran, H.Y. [Metallurgical Lab.1, Nanoscience Laboratory for Environmental and Bio-medical Applications (NLEBA), Semiconductor Lab., Department of Physics, Faculty of Education, Ain Shams University, Roxy, 11757 Cairo (Egypt); Advanced Functional Materials & Optoelectronic Laboratory (AFMOL), Department of Physics, Faculty of Science, King Khalid University, P.O. Box 9004, Abha (Saudi Arabia); Yahia, I.S., E-mail: dr_isyahia@yahoo.com [Metallurgical Lab.1, Nanoscience Laboratory for Environmental and Bio-medical Applications (NLEBA), Semiconductor Lab., Department of Physics, Faculty of Education, Ain Shams University, Roxy, 11757 Cairo (Egypt); Advanced Functional Materials & Optoelectronic Laboratory (AFMOL), Department of Physics, Faculty of Science, King Khalid University, P.O. Box 9004, Abha (Saudi Arabia); Alamri, F.H. [Advanced Functional Materials & Optoelectronic Laboratory (AFMOL), Department of Physics, Faculty of Science, King Khalid University, P.O. Box 9004, Abha (Saudi Arabia)

    2017-05-15

    Pyronin Y dye (PY) is a kind of xanthene derivatives. Thin films of pyronin Y were deposited onto highly cleaned glass substrates using low-cost/spin coating technique. The structure properties of pyronin Y thin films with different thicknesses were investigated by using X-ray diffraction (XRD) and atomic force microscope (AFM). PY thin films for all the studied thicknesses have an amorphous structure supporting the short range order of the grain size. AFM supports the nanostructure with spherical/clusters morphologies of the investigated thin films. The optical constants of pyronin Y thin films for various thicknesses were studied by using UV–vis–NIR spectrophotometer in the wavelength range 350–2500 nm. The transmittance T(λ), reflectance R(λ) spectral and absorbance (abs(λ)) were obtained for all film thicknesses at room temperature and the normal light incident. These films showed a high transmittance in the wide scale wavelengths. For different thicknesses of the studied thin films, the optical band gaps were determined and their values around 2 eV. Real and imaginary dielectric constants, dissipation factor and the nonlinear optical parameters were calculated in the wavelengths to the range 300–2500 nm. The pyronin Y is a new organic semiconductor with a good optical absorption in UV–vis regions and it is suitable for nonlinear optical applications. - Highlights: • Pyronin Y (PY) nanostructured thin films were deposited by using spin coating technique. • XRD/AFM were used to study the structure of PY films. • The optical band gap was calculated on the basis of Tauc's model. • Linear/nonlinear optical parameters are calculated and interpreted via the applied optical theories. • PY thin films is a new organic semiconductor for its application in optoelectronic devices.

  20. TlHgInS 3 : An Indirect-Band-Gap Semiconductor with X-ray Photoconductivity Response

    Energy Technology Data Exchange (ETDEWEB)

    Li, Hao; Malliakas, Christos D.; Han, Fei; Chung, Duck Young; Kanatzidis, Mercouri G.

    2015-08-11

    The quaternary compound TlHgInS3 crystallizes in a new structure type of space group, C2/c, with cell parameters a = 13.916(3) angstrom, b = 3.9132(8) angstrom, c = 21.403(4) angstrom, beta = 104.16(3)degrees, V = 1130.1(8) angstrom(3), and rho = 7.241 g/cm(3). The structure is a unique three-dimensional framework with parallel tunnels, which is formed by (1)(infinity)[InS33-] infinite chains bridged by linearly coordinated Hg2+ ions. TlHgInS3 is a semiconductor with a band gap of 1.74 eV and a resistivity of similar to 4.32 G Omega cm. TlHgInS3 single crystals exhibit photocurrent response when exposed to Ag X-rays. The mobility-lifetime product (mu tau) of the electrons and holes estimated from the photocurrent measurements are (mu tau)(e) approximate to 3.6 x 10(-4) cm(2)/V and (mu tau)(h) approximate to 2.0 x 10(-4) cm(2)/V. Electronic structure calculations at the density functional theory level indicate an indirect band gap and a relatively small effective mass for both electrons and holes. Based on the photoconductivity data, TlHgInS3 is a potential material for radiation detection applications.

  1. Near-edge band structures and band gaps of Cu-based semiconductors predicted by the modified Becke-Johnson potential plus an on-site Coulomb U

    International Nuclear Information System (INIS)

    Zhang, Yubo; Zhang, Jiawei; Wang, Youwei; Gao, Weiwei; Abtew, Tesfaye A.; Zhang, Peihong; Zhang, Wenqing

    2013-01-01

    Diamond-like Cu-based multinary semiconductors are a rich family of materials that hold promise in a wide range of applications. Unfortunately, accurate theoretical understanding of the electronic properties of these materials is hindered by the involvement of Cu d electrons. Density functional theory (DFT) based calculations using the local density approximation or generalized gradient approximation often give qualitative wrong electronic properties of these materials, especially for narrow-gap systems. The modified Becke-Johnson (mBJ) method has been shown to be a promising alternative to more elaborate theory such as the GW approximation for fast materials screening and predictions. However, straightforward applications of the mBJ method to these materials still encounter significant difficulties because of the insufficient treatment of the localized d electrons. We show that combining the promise of mBJ potential and the spirit of the well-established DFT + U method leads to a much improved description of the electronic structures, including the most challenging narrow-gap systems. A survey of the band gaps of about 20 Cu-based semiconductors calculated using the mBJ + U method shows that the results agree with reliable values to within ±0.2 eV

  2. Tuning the band gap of PbCrO{sub 4} through high-pressure: Evidence of wide-to-narrow semiconductor transitions

    Energy Technology Data Exchange (ETDEWEB)

    Errandonea, D., E-mail: daniel.errandonea@uv.es [Departamento de Física Aplicada-ICMUV, Universitat de València, MALTA ConsoliderTeam, C/Dr. Moliner 50, 46100 Burjassot (Spain); Bandiello, E.; Segura, A. [Departamento de Física Aplicada-ICMUV, Universitat de València, MALTA ConsoliderTeam, C/Dr. Moliner 50, 46100 Burjassot (Spain); Hamlin, J.J.; Maple, M.B. [Department of Physics, University of California, San Diego, La Jolla, CA 92093 (United States); Rodriguez-Hernandez, P.; Muñoz, A. [Departamento de Física Fundamental II, Instituto de Materiales y Nanotecnología, Universidad de La Laguna, MALTA ConsoliderTeam, La Laguna, 38205 Tenerife (Spain)

    2014-02-25

    Highlights: • Electronic and optical properties of PbCrO{sub 4} are studied under compression. • Band-gap collapses are observed and correlated with structural phase transitions. • PbCrO{sub 4} band-gap is reduced from 2.3 to 0.8 eV in a 20 GPa range. • PbCrO{sub 4} is an n-type semiconductor with donor levels associated to Frenkel defects. • A deep-to-shallow donor transformation at HP induces a large resistivity decrease. -- Abstract: The electronic transport properties and optical properties of lead(II) chromate (PbCrO{sub 4}) have been studied at high pressure by means of resistivity, Hall-effect, and optical-absorption measurements. Band-structure first-principle calculations have been also performed. We found that the low-pressure phase is a direct band-gap semiconductor (Eg = 2.3 eV) that shows a high resistivity. At 3.5 GPa, associated to a structural phase transition, a band-gap collapse takes place, becoming Eg = 1.8 eV. At the same pressure the resistivity suddenly decreases due to an increase of the carrier concentration. In the HP phase, PbCrO{sub 4} behaves as an n-type semiconductor, with a donor level probably associated to the formation of oxygen vacancies. At 15 GPa a second phase transition occurs to a phase with Eg = 1.2 eV. In this phase, the resistivity increases as pressure does probably due to the self-compensation of donor levels and the augmentation of the scattering of electrons with ionized impurities. In the three phases the band gap red shifts under compression. At 20 GPa, Eg reaches a value of 0.8 eV, behaving PbCrO{sub 4} as a narrow-gap semiconductor.

  3. Crystal-field investigations of rare-earth-doped wide band gap semiconductors

    CERN Multimedia

    Muller, S; Wahl, U

    Crystal field investigations play a central role in the studies of rare earth doped semiconductors. Optical stark level spectroscopy and lattice location studies of radioactive rare earth isotopes implanted at ISOLDE have provided important insight into these systems during the last years. It has been shown that despite a major site preference of the probe atoms in the lattice, several defect configurations do exist. These sites are visible in the optical spectra but their origin and nature aren't deducible from these spectra alone. Hyperfine measurements on the other hand should reveal these defect configurations and yield the parameters necessary for a description of the optical properties at the atomic scale. In order to study the crystal field with this alternative approach, we propose a new concept for perturbed $\\gamma\\gamma$-angular correlation (PAC) experiments at ISOLDE based on digital signal processing in contrast to earlier analog setups. The general functionality of the spectrometer is explained ...

  4. Quasiparticle self-consistent GW theory of III-V nitride semiconductors: Bands, gap bowing, and effective masses

    DEFF Research Database (Denmark)

    Svane, Axel; Christensen, Niels Egede; Gorczyca, I.

    2010-01-01

    on the basis of the local approximation to density functional theory, although generally overestimated by 0.2–0.3 eV in comparison with experimental gap values. Details of the electronic energies and the effective masses including their pressure dependence are compared with available experimental information....... The band gap of InGaN2 is considerably smaller than what would be expected by linear interpolation implying a significant band gap bowing in InGaN alloys....

  5. Positron annihilation spectroscopic characterization of defects in wide band gap oxide semiconductors

    Science.gov (United States)

    Sarkar, A.; Luitel, Homnath; Gogurla, N.; Sanyal, D.

    2017-03-01

    Annealing effect of granular ZnO has been studied by Doppler broadened electron positron annihilated γ-ray (0.511 MeV) line shape measurement. Ratio curve analysis shows that granular ZnO samples contain both Zn and O vacancies. Such defects exist as agglomerates of several vacancies and start to recover above 400 °C annealing. It has also been observed that due to annealing temperature difference of 125 °C (from 325 °C to 450 °C), huge change occurs in low temperature photoluminescence (PL) of ZnO. Significant reduction of free to bound (FB) transition ~3.315 eV is observed for increasing the annealing temperature. It has been conjectured that ~3.315 eV PL in ZnO is related to particular decoration (unknown) of both Zn and O vacancies. The methodology of revealing defect-property correlation as employed here can also be applied to other types of semiconductors.

  6. Band gap calculations of the semiconductor BNxP1−x using modified Becke–Johnson approximation

    International Nuclear Information System (INIS)

    Benkraouda, M.; Amrane, N.

    2013-01-01

    Highlights: ► The Modified Becke–Johnson scheme gives a very accurate band gap. ► We have shown the invalidity of Vegard’s linear rule for BN x P 1−x . ► The band gap changes with alloy concentration are important in band gap engineering. - Abstract: In this work, the electronic properties of BN, BP and BN x P 1−x compounds have been investigated by means of first-principles density-functional total-energy calculation using the all-electron full potential linear augmented plane-wave method (FP-LAPW). The (FP-LAPW) method was used within the density functional theory (DFT) along with the Engel–Vosko and Becke–Johnson exchange correlation potential. The energy bands along high symmetry directions, the density of states and bowing distributions are calculated. The results have been discussed in terms of previously existing experimental and theoretical data, and comparisons with similar compounds have been made. Analysis of band structure suggests direct and pseudo-direct band gaps for both compounds.

  7. New Method for the Development of Plasmonic Metal-Semiconductor Interface Layer: Polymer Composites with Reduced Energy Band Gap

    Directory of Open Access Journals (Sweden)

    Shujahadeen B. Aziz

    2017-01-01

    Full Text Available Silver nanoparticles within a host polymer of chitosan were synthesized by using in situ method. Ultraviolet-visible spectroscopy was then carried out for the prepared chitosan : silver triflate (CS : AgTf samples, showing a surface plasmonic resonance (SPR peak at 420 nm. To prepare polymer composites with reduced energy band gap, different amounts of alumina nanoparticles were incorporated into the CS : AgTf solution. In the present work, the results showed that the reduced silver nanoparticles and their adsorption on wide band gap alumina (Al2O3 particles are an excellent approach for the preparation of polymer composites with small optical band gaps. The optical dielectric loss parameter has been used to determine the band gap experimentally. The physics behind the optical dielectric loss were interpreted from the viewpoint of quantum mechanics. From the quantum-mechanics viewpoint, optical dielectric loss was also found to be a complex equation and required lengthy numerical computation. From the TEM investigation, the adsorption of silver nanoparticles on alumina has been observed. The optical micrograph images showed white spots (silver specks with different sizes on the surface of the films. The second semicircle in impedance Cole-Cole plots was found and attributed to the silver particles.

  8. Design of medium band gap Ag-Bi-Nb-O and Ag-Bi-Ta-O semiconductors for driving direct water splitting with visible light.

    Science.gov (United States)

    Wang, Limin; Cao, Bingfei; Kang, Wei; Hybertsen, Mark; Maeda, Kazuhiko; Domen, Kazunari; Khalifah, Peter G

    2013-08-19

    Two new metal oxide semiconductors belonging to the Ag-Bi-M-O (M = Nb, Ta) chemical systems have been synthesized as candidate compounds for driving overall water splitting with visible light on the basis of cosubstitution of Ag and Bi on the A-site position of known Ca2M2O7 pyrochlores. The low-valence band edge energies of typical oxide semiconductors prevents direct water splitting in compounds with band gaps below 3.0 eV, a limitation which these compounds are designed to overcome through the incorporation of low-lying Ag 4d(10) and Bi 6s(2) states into compounds of nominal composition "AgBiM2O7". It was found that the "AgBiTa2O7" pyrochlores are in fact a solid solution with an approximate range of Ag(x)Bi(5/6)Ta2O(6.25+x/2) with 0.5 semiconductors with the onset of strong direct absorption at 2.72 and 2.96 eV, respectively. Electronic structure calculations for an ordered AgBiNb2O7 structure show that the band gap reduction and the elevation of the valence band primarily result from hybridized Ag d(10)-O 2p orbitals that lie at higher energy than the normal O 2p states in typical pyrochlore oxides. While the minimum energy gap is direct in the band structure, the lowest energy dipole allowed optical transitions start about 0.2 eV higher in energy than the minimum energy transition and involve different bands. This suggests that the minimum electronic band gap in these materials is slightly smaller than the onset energy for strong absorption in the optical measurements. The elevated valence band energies of the niobate and tantalate compounds are experimentally confirmed by the ability of these compounds to reduce 2 H(+) to H2 gas when illuminated after functionalization with a Pt cocatalyst.

  9. A 380 V High Efficiency and High Power Density Switched-Capacitor Power Converter using Wide Band Gap Semiconductors

    DEFF Research Database (Denmark)

    Fan, Lin; Knott, Arnold; Jørgensen, Ivan Harald Holger

    2018-01-01

    . This paper presents such a high voltage low power switched-capacitor DC-DC converter with an input voltage upto 380 V (compatible with rectified European mains) and an output power experimentally validated up to 21.3 W. The wideband gap semiconductor devices of GaN switches and SiC diodes are combined...... to compose the proposed power stage. Their switching and loss characteristics are analyzed with transient waveforms and thermal images. Different isolated driving circuits are compared and a compact isolated halfbridge driving circuit is proposed. The full-load efficiencies of 98.3% and 97.6% are achieved......State-of-the-art switched-capacitor DC-DC power converters mainly focus on low voltage and/or high power applications. However, at high voltage and low power levels, new designs are anticipated to emerge and a power converter that has both high efficiency and high power density is highly desirable...

  10. Wide gap semiconductor microwave devices

    International Nuclear Information System (INIS)

    Buniatyan, V V; Aroutiounian, V M

    2007-01-01

    A review of properties of wide gap semiconductor materials such as diamond, diamond-like carbon films, SiC, GaP, GaN and AlGaN/GaN that are relevant to electronic, optoelectronic and microwave applications is presented. We discuss the latest situation and perspectives based on experimental and theoretical results obtained for wide gap semiconductor devices. Parameters are taken from the literature and from some of our theoretical works. The correspondence between theoretical results and parameters of devices is critically analysed. (review article)

  11. Elastic Properties and the Band Gap of AlNxP1-x Semiconductor Alloy: A Comparative Study of Various Ab Initio Approaches

    Directory of Open Access Journals (Sweden)

    M. P. Polak

    2016-01-01

    Full Text Available Structural and elastic properties of AlNxP1-x, a novel semiconductor alloy, are studied from the first principles in both zinc-blende and wurtzite structures. Performances of the finite difference (FD method and the density functional perturbation theory (DFPT are tested and compared. Both of these methods are applied to two different approaches of alloy simulation, a supercell of 16 and 32 atoms (for zinc-blende and wurtzite structures, resp. and the alchemical mixing (AM method, where the pseudopotentials are mixed in an appropriate way to form an alloy. All elastic properties, including the elastic tensors, elastic moduli, Poisson’s ratio, B/G, and relaxation coefficient, as well as lattice parameters are calculated using all said methods. Conclusions about the use of the approaches investigated in this paper and about their performance are drawn. In addition, in both crystal structures, the band gap is studied in the whole composition range using the MBJLDA functional. The band gap bowings are unusually high, which confirms earlier reports.

  12. Tl{sub 4}CdI{sub 6} – Wide band gap semiconductor: First principles modelling of the structural, electronic, optical and elastic properties

    Energy Technology Data Exchange (ETDEWEB)

    Piasecki, M., E-mail: m.piasecki@ajd.czest.pl [Institute of Physics, Jan Dlugosz University, Armii Krajowej 13/15, 42-200 Czestochowa (Poland); Brik, M.G. [College of Sciences, Chongqing University of Posts and Telecommunications, Chongqing 400065 (China); Institute of Physics, University of Tartu, Ravila 14C, Tartu 50411 (Estonia); Institute of Physics, Polish Academy of Sciences, Al. Lotników 32/46, 02-668 Warsaw (Poland); Kityk, I.V. [Faculty of Electrical Engineering, Czestochowa University of Technology, Armii Krajowej 17, 42-200 Czestochowa (Poland)

    2015-08-01

    A novel infrared optoelectronic material Tl{sub 4}CdI{sub 6} was studied using the density functional theory (DFT)-based techniques. Its structural, electronic, optical and elastic properties were all calculated in the generalized gradient approximation (GGA) with the Perdew–Burke–Ernzerhof (PBE) and the local density approximation (LDA) with the Ceperley-Alder–Perdew-Zunger (CA–PZ) functionals. The studied material is a direct band gap semiconductor with the calculated band gaps of 2.043 eV (GGA) and 1.627 eV (LDA). The wavelength dependence of the refractive index was fitted to the Sellmeier equation in the spectral range from 400 to 2000 nm. Good agreement between the GGA-calculated values of refractive index and experimental data was achieved. To the best of our knowledge, this is the first consistent theoretical description of the title compound, which includes calculations and analysis of the structural, electronic, optical and elastic properties. - Graphical abstract: Display Omitted - Highlights: • Infrared optoelectronic material Tl{sub 4}CdI{sub 6} was studied using ab initio methods. • Structural, electronic, optical and elastic properties were calculated. • Independent components of the elastic constants tensor were calculated. • Good agreement with available experimental results was achieved.

  13. Tl4CdI6 – Wide band gap semiconductor: First principles modelling of the structural, electronic, optical and elastic properties

    International Nuclear Information System (INIS)

    Piasecki, M.; Brik, M.G.; Kityk, I.V.

    2015-01-01

    A novel infrared optoelectronic material Tl 4 CdI 6 was studied using the density functional theory (DFT)-based techniques. Its structural, electronic, optical and elastic properties were all calculated in the generalized gradient approximation (GGA) with the Perdew–Burke–Ernzerhof (PBE) and the local density approximation (LDA) with the Ceperley-Alder–Perdew-Zunger (CA–PZ) functionals. The studied material is a direct band gap semiconductor with the calculated band gaps of 2.043 eV (GGA) and 1.627 eV (LDA). The wavelength dependence of the refractive index was fitted to the Sellmeier equation in the spectral range from 400 to 2000 nm. Good agreement between the GGA-calculated values of refractive index and experimental data was achieved. To the best of our knowledge, this is the first consistent theoretical description of the title compound, which includes calculations and analysis of the structural, electronic, optical and elastic properties. - Graphical abstract: Display Omitted - Highlights: • Infrared optoelectronic material Tl 4 CdI 6 was studied using ab initio methods. • Structural, electronic, optical and elastic properties were calculated. • Independent components of the elastic constants tensor were calculated. • Good agreement with available experimental results was achieved

  14. Adsorption-controlled growth of BiFeO3 by MBE and integration with wide band gap semiconductors.

    Science.gov (United States)

    Ihlefeld, Jon F; Tian, Wei; Liu, Zi-Kui; Doolittle, W Alan; Bernhagen, Margitta; Reiche, Peter; Uecker, Reinhard; Ramesh, Ramamoorthy; Schlom, Darrell G

    2009-08-01

    BiFeO3 thin films have been deposited on (001) SrTiO3, (101) DyScO3, (011) DyScO3, (0001) AlGaN/GaN, and (0001) 6H-SiC single crystal substrates by reactive molecular beam epitaxy in an adsorption-controlled growth regime. This is achieved by supplying a bismuth over-pressure and utilizing the differential vapor pressures between bismuth oxides and BiFeO3 to control stoichiometry in accordance with thermodynamic calculations. Four-circle x-ray diffraction and transmission electron microscopy reveal phase-pure, epitaxial films with rocking curve full width at half maximum values as narrow as 7.2 arc seconds (0.002 degrees). Epitaxial growth of (0001)-oriented BiFeO3 thin films on (0001) GaN, including AlGaN HEMT structures, and (0001) SiC has been realized using intervening epitaxial (111) SrTiO3 / (100) TiO2 buffer layers. The epitaxial BiFeO3 thin films have 2 in-plane orientations: [1120] BiFeO3 || [1120] GaN (SiC) plus a twin variant related by a 180 degrees in-plane rotation. This epitaxial integration of the ferroelectric with the highest known polarization, BiFeO3, with high bandgap semiconductors is an important step toward novel field-effect devices.

  15. The role of rare earths in narrow energy gap semiconductors

    International Nuclear Information System (INIS)

    Partin, D.L.; Heremans, J.; Morelli, D.T.; Thrush, C.M.

    1991-01-01

    Narrow energy band gap semiconductors are potentially useful for various devices, including infrared detectors and diode lasers. Rare earth elements have been introduced into lead chalcogenide semiconductors using the molecular beam epitaxy growth process. Europium and ytterbium increase the energy band gap, and nearly lattice-matched heterojunctions have been grown. In some cases, valence changes in the rare earth element cause doping of the alloy. In this paper some initial investigations of the addition of europium to indium antimonide are reported, including the variation of lattice parameter and optical transmission with composition and a negative magnetoresistance effect

  16. Device Physics of Narrow Gap Semiconductors

    CERN Document Server

    Chu, Junhao

    2010-01-01

    Narrow gap semiconductors obey the general rules of semiconductor science, but often exhibit extreme features of these rules because of the same properties that produce their narrow gaps. Consequently these materials provide sensitive tests of theory, and the opportunity for the design of innovative devices. Narrow gap semiconductors are the most important materials for the preparation of advanced modern infrared systems. Device Physics of Narrow Gap Semiconductors offers descriptions of the materials science and device physics of these unique materials. Topics covered include impurities and defects, recombination mechanisms, surface and interface properties, and the properties of low dimensional systems for infrared applications. This book will help readers to understand not only the semiconductor physics and materials science, but also how they relate to advanced opto-electronic devices. The last chapter applies the understanding of device physics to photoconductive detectors, photovoltaic infrared detector...

  17. Thermoelectric properties of the 3C, 2H, 4H, and 6H polytypes of the wide-band-gap semiconductors SiC, GaN, and ZnO

    Directory of Open Access Journals (Sweden)

    Zheng Huang

    2015-09-01

    Full Text Available We have investigated the thermoelectric properties of the 3C, 2H, 4H, and 6H polytypes of the wide-band-gap(n-type semiconductors SiC, GaN, and ZnO based on first-principles calculations and Boltzmann transport theory. Our results show that the thermoelectric performance increases from 3C to 6H, 4H, and 2H structures with an increase of hexagonality for SiC. However, for GaN and ZnO, their power factors show a very weak dependence on the polytype. Detailed analysis of the thermoelectric properties with respect to temperature and carrier concentration of 4H-SiC, 2H-GaN, and 2H-ZnO shows that the figure of merit of these three compounds increases with temperature, indicating the promising potential applications of these thermoelectric materials at high temperature. The significant difference of the polytype-dependent thermoelectric properties among SiC, GaN, and ZnO might be related to the competition between covalency and ionicity in these semiconductors. Our calculations may provide a new way to enhance the thermoelectric properties of wide-band-gap semiconductors through atomic structure design, especially hexagonality design for SiC.

  18. Wide Band Gap Semiconductors Symposium Held in Boston, Massachusetts on 2-6 December 1991. Materials Research Society Symposium Proceedings. Volume 242

    Science.gov (United States)

    1992-01-01

    AND PROPERTIES OF WIDE BAND-GAP Il-VI STRAINED- LAYER SUPERLATTICE 227 Hailong Wang. Jie Cui. Aidong Shen. Liang Xu, Yunliang Chen. and Yuhua Shen IN...WANG JIE CUI AIDONG SHEN LIANG XU YUNLIANG CHEN AND YUHUA SHEN Shanghai Institute of Optics and Fine Mechanics, Academia Sinica P.O.Box 800-216 Shanghai...He Zujou, Cao Huazhe, Su Wuda, Chen Zhongcai, Zhon Feng and Wang Erguang, Thin Solid Films, 139,261(1986). 22) Xin Li and T.L.Tansley, J.AppI.Phys

  19. Competitive behavior of photons contributing to junction voltage jump in narrow band-gap semiconductor multi-quantum-well laser diodes at lasing threshold

    Energy Technology Data Exchange (ETDEWEB)

    Feng, Liefeng, E-mail: fengliefeng@tju.edu.cn, E-mail: lihongru@nankai.edu.cn; Yang, Xiufang; Wang, Cunda; Yao, Dongsheng [Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparing Technology, Faculty of Science, Tianjin University, Tianjin 300072 (China); Li, Yang [Business and Vocational College of Hainan, Haikou 570203 (China); Li, Ding; Hu, Xiaodong [Research Center for Wide Band Gap Semiconductors, State Key Laboratory for Artificial Microstructure and Mesoscopic Physics, School of Physics, Peking University, Beijing 100871 (China); Li, Hongru, E-mail: fengliefeng@tju.edu.cn, E-mail: lihongru@nankai.edu.cn [State Key Laboratory for Medicinal Chemistry and Biology, College of Pharmacy, Nankai University, Tianjin 300071 (China)

    2015-04-15

    The junction behavior of different narrow band-gap multi-quantum-well (MQW) laser diodes (LDs) confirmed that the jump in the junction voltage in the threshold region is a general characteristic of narrow band-gap LDs. The relative change in the 1310 nm LD is the most obvious. To analyze this sudden voltage change, the threshold region is divided into three stages by I{sub th}{sup l} and I{sub th}{sup u}, as shown in Fig. 2; I{sub th}{sup l} is the conventional threshold, and as long as the current is higher than this threshold, lasing exists and the IdV/dI-I plot drops suddenly; I{sub th}{sup u} is the steady lasing point, at which the separation of the quasi-Fermi levels of electron and holes across the active region (V{sub j}) is suddenly pinned. Based on the evolutionary model of dissipative structure theory, the rate equations of the photons in a single-mode LD were deduced in detail at I{sub th}{sup l} and I{sub th}{sup u}. The results proved that the observed behavior of stimulated emission suddenly substituting for spontaneous emission, in a manner similar to biological evolution, must lead to a sudden increase in the injection carriers in the threshold region, which then causes the sudden increase in the junction voltage in this region.

  20. Competitive behavior of photons contributing to junction voltage jump in narrow band-gap semiconductor multi-quantum-well laser diodes at lasing threshold

    International Nuclear Information System (INIS)

    Feng, Liefeng; Yang, Xiufang; Wang, Cunda; Yao, Dongsheng; Li, Yang; Li, Ding; Hu, Xiaodong; Li, Hongru

    2015-01-01

    The junction behavior of different narrow band-gap multi-quantum-well (MQW) laser diodes (LDs) confirmed that the jump in the junction voltage in the threshold region is a general characteristic of narrow band-gap LDs. The relative change in the 1310 nm LD is the most obvious. To analyze this sudden voltage change, the threshold region is divided into three stages by I th l and I th u , as shown in Fig. 2; I th l is the conventional threshold, and as long as the current is higher than this threshold, lasing exists and the IdV/dI-I plot drops suddenly; I th u is the steady lasing point, at which the separation of the quasi-Fermi levels of electron and holes across the active region (V j ) is suddenly pinned. Based on the evolutionary model of dissipative structure theory, the rate equations of the photons in a single-mode LD were deduced in detail at I th l and I th u . The results proved that the observed behavior of stimulated emission suddenly substituting for spontaneous emission, in a manner similar to biological evolution, must lead to a sudden increase in the injection carriers in the threshold region, which then causes the sudden increase in the junction voltage in this region

  1. Modeling charged defects inside density functional theory band gaps

    International Nuclear Information System (INIS)

    Schultz, Peter A.; Edwards, Arthur H.

    2014-01-01

    Density functional theory (DFT) has emerged as an important tool to probe microscopic behavior in materials. The fundamental band gap defines the energy scale for charge transition energy levels of point defects in ionic and covalent materials. The eigenvalue gap between occupied and unoccupied states in conventional DFT, the Kohn–Sham gap, is often half or less of the experimental band gap, seemingly precluding quantitative studies of charged defects. Applying explicit and rigorous control of charge boundary conditions in supercells, we find that calculations of defect energy levels derived from total energy differences give accurate predictions of charge transition energy levels in Si and GaAs, unhampered by a band gap problem. The GaAs system provides a good theoretical laboratory for investigating band gap effects in defect level calculations: depending on the functional and pseudopotential, the Kohn–Sham gap can be as large as 1.1 eV or as small as 0.1 eV. We find that the effective defect band gap, the computed range in defect levels, is mostly insensitive to the Kohn–Sham gap, demonstrating it is often possible to use conventional DFT for quantitative studies of defect chemistry governing interesting materials behavior in semiconductors and oxides despite a band gap problem

  2. Photonic band gap structure simulator

    Science.gov (United States)

    Chen, Chiping; Shapiro, Michael A.; Smirnova, Evgenya I.; Temkin, Richard J.; Sirigiri, Jagadishwar R.

    2006-10-03

    A system and method for designing photonic band gap structures. The system and method provide a user with the capability to produce a model of a two-dimensional array of conductors corresponding to a unit cell. The model involves a linear equation. Boundary conditions representative of conditions at the boundary of the unit cell are applied to a solution of the Helmholtz equation defined for the unit cell. The linear equation can be approximated by a Hermitian matrix. An eigenvalue of the Helmholtz equation is calculated. One computation approach involves calculating finite differences. The model can include a symmetry element, such as a center of inversion, a rotation axis, and a mirror plane. A graphical user interface is provided for the user's convenience. A display is provided to display to a user the calculated eigenvalue, corresponding to a photonic energy level in the Brilloin zone of the unit cell.

  3. Electronic structure study of wide band gap magnetic semiconductor (La0.6Pr0.4)0.65Ca0.35MnO3 nanocrystals in paramagnetic and ferromagnetic phases

    Science.gov (United States)

    Dwivedi, G. D.; Joshi, Amish G.; Kumar, Shiv; Chou, H.; Yang, K. S.; Jhong, D. J.; Chan, W. L.; Ghosh, A. K.; Chatterjee, Sandip

    2016-04-01

    X-ray circular magnetic dichroism (XMCD), X-ray photoemission spectroscopy (XPS), and ultraviolet photoemission spectroscopy (UPS) techniques were used to study the electronic structure of nanocrystalline (La0.6Pr0.4)0.65Ca0.35MnO3 near Fermi-level. XMCD results indicate that Mn3+ and Mn4+ spins are aligned parallel to each other at 20 K. The low M-H hysteresis curve measured at 5 K confirms ferromagnetic ordering in the (La0.6Pr0.4)0.65Ca0.35MnO3 system. The low temperature valence band XPS indicates that coupling between Mn3d and O2p is enhanced and the electronic states near Fermi-level have been suppressed below TC. The valence band UPS also confirms the suppression of electronic states near Fermi-level below Curie temperature. UPS near Fermi-edge shows that the electronic states are almost absent below 0.5 eV (at 300 K) and 1 eV (at 115 K). This absence clearly demonstrates the existence of a wide band-gap in the system since, for hole-doped semiconductors, the Fermi-level resides just above the valence band maximum.

  4. Electronic materials with a wide band gap: recent developments

    Directory of Open Access Journals (Sweden)

    Detlef Klimm

    2014-09-01

    Full Text Available The development of semiconductor electronics is reviewed briefly, beginning with the development of germanium devices (band gap Eg = 0.66 eV after World War II. A tendency towards alternative materials with wider band gaps quickly became apparent, starting with silicon (Eg = 1.12 eV. This improved the signal-to-noise ratio for classical electronic applications. Both semiconductors have a tetrahedral coordination, and by isoelectronic alternative replacement of Ge or Si with carbon or various anions and cations, other semiconductors with wider Eg were obtained. These are transparent to visible light and belong to the group of wide band gap semiconductors. Nowadays, some nitrides, especially GaN and AlN, are the most important materials for optical emission in the ultraviolet and blue regions. Oxide crystals, such as ZnO and β-Ga2O3, offer similarly good electronic properties but still suffer from significant difficulties in obtaining stable and technologically adequate p-type conductivity.

  5. Low band gap polymers for organic photovoltaics

    DEFF Research Database (Denmark)

    Bundgaard, Eva; Krebs, Frederik C

    2007-01-01

    Low band gap polymer materials and their application in organic photovoltaics (OPV) are reviewed. We detail the synthetic approaches to low band gap polymer materials starting from the early methodologies employing quinoid homopolymer structures to the current state of the art that relies...

  6. Anhydrous crystals of DNA bases are wide gap semiconductors.

    Science.gov (United States)

    Maia, F F; Freire, V N; Caetano, E W S; Azevedo, D L; Sales, F A M; Albuquerque, E L

    2011-05-07

    We present the structural, electronic, and optical properties of anhydrous crystals of DNA nucleobases (guanine, adenine, cytosine, and thymine) found after DFT (Density Functional Theory) calculations within the local density approximation, as well as experimental measurements of optical absorption for powders of these crystals. Guanine and cytosine (adenine and thymine) anhydrous crystals are predicted from the DFT simulations to be direct (indirect) band gap semiconductors, with values 2.68 eV and 3.30 eV (2.83 eV and 3.22 eV), respectively, while the experimentally estimated band gaps we have measured are 3.83 eV and 3.84 eV (3.89 eV and 4.07 eV), in the same order. The electronic effective masses we have obtained at band extremes show that, at low temperatures, these crystals behave like wide gap semiconductors for electrons moving along the nucleobases stacking direction, while the hole transport are somewhat limited. Lastly, the calculated electronic dielectric functions of DNA nucleobases crystals in the parallel and perpendicular directions to the stacking planes exhibit a high degree of anisotropy (except cytosine), in agreement with published experimental results.

  7. Band-gap measurements of bulk and nanoscale hematite by soft x-ray spectroscopy

    DEFF Research Database (Denmark)

    Gilbert, B.; Frandsen, Cathrine; Maxey, E.R.

    2009-01-01

    Chemical and photochemical processes at semiconductor surfaces are highly influenced by the size of the band gap, and ability to control the band gap by particle size in nanomaterials is part of their promise. The combination of soft x-ray absorption and emission spectroscopies provides band......-gap determination in bulk and nanoscale itinerant electron semiconductors such as CdS and ZnO, but this approach has not been established for materials such as iron oxides that possess band-edge electronic structure dominated by electron correlations. We performed soft x-ray spectroscopy at the oxygen K...

  8. Effect of temperature on terahertz photonic and omnidirectional band gaps in one-dimensional quasi-periodic photonic crystals composed of semiconductor InSb.

    Science.gov (United States)

    Singh, Bipin K; Pandey, Praveen C

    2016-07-20

    Engineering of thermally tunable terahertz photonic and omnidirectional bandgaps has been demonstrated theoretically in one-dimensional quasi-periodic photonic crystals (PCs) containing semiconductor and dielectric materials. The considered quasi-periodic structures are taken in the form of Fibonacci, Thue-Morse, and double periodic sequences. We have shown that the photonic and omnidirectional bandgaps in the quasi-periodic structures with semiconductor constituents are strongly depend on the temperature, thickness of the constituted semiconductor and dielectric material layers, and generations of the quasi-periodic sequences. It has been found that the number of photonic bandgaps increases with layer thickness and generation of the quasi-periodic sequences. Omnidirectional bandgaps in the structures have also been obtained. Results show that the bandwidths of photonic and omnidirectional bandgaps are tunable by changing the temperature and lattice parameters of the structures. The generation of quasi-periodic sequences can also change the properties of photonic and omnidirectional bandgaps remarkably. The frequency range of the photonic and omnidirectional bandgaps can be tuned by the change of temperature and layer thickness of the considered quasi-periodic structures. This work will be useful to design tunable terahertz PC devices.

  9. Determination of band-structure parameters of Pbsub(1-x)Snsub(x)Te narrow-gap semiconductor from infrared Faraday rotation

    International Nuclear Information System (INIS)

    Sizov, F.F.; Lashkarev, G.V.; Martynchuk, E.K.

    1977-01-01

    The temeprature dependences of Faraday rotation in Pbsub(1-x)Snsub(x)Te of p type with the hole density 3x10 16 -2.2x10 18 cm -3 are studied in the range 40-370 K and in the spectral interval 4-16 μm. The analysis of interband Faraday rotation confirms a conclusion made by the authors earlier that the g factor for the c band (gsub(c)) is positive, for the v band (gsub(v))-negative and that [gsub(c)] > [gsub(v)]. The temperature dependences of carrier effective masses are investigated on the basis of the two-band model. It is demonstrated that for T < 200 K the Faraday effective mass of holes near the ceiling of the valency band varies in direct proportion to the width of the forbidden band. The temperature increase of the Faraday effective mass of current carriers, which is faster than that of the effective electron mass, is discovered, and this is related to the effect of the heavy hole band

  10. Kinetics of singlet and triplet excitons in a wide-band-gap copolymer

    NARCIS (Netherlands)

    Loi, MA; Gadermaier, C; List, EJW; Leising, G; Graupner, W; Bongiovanni, G; Mura, A; Pireaux, JJ; Kaeriyama, K

    2000-01-01

    Transient and photomodulation spectroscopy is used in order to determine decay times and densities of both emitting and absorbing species in the wide band-gap semiconductor poly-2,5-diheptyl-1,4-phenylene-alt-2, S-thienylene (PDHPT). The wide band gap of this material is a consequence of the large

  11. PdO Doping Tunes Band-Gap Energy Levels as Well as Oxidative Stress Responses to a Co3O4p-Type Semiconductor in Cells and the Lung

    Science.gov (United States)

    2014-01-01

    We demonstrate through PdO doping that creation of heterojunctions on Co3O4 nanoparticles can quantitatively adjust band-gap and Fermi energy levels to study the impact of metal oxide nanoparticle semiconductor properties on cellular redox homeostasis and hazard potential. Flame spray pyrolysis (FSP) was used to synthesize a nanoparticle library in which the gradual increase in the PdO content (0–8.9%) allowed electron transfer from Co3O4 to PdO to align Fermi energy levels across the heterojunctions. This alignment was accompanied by free hole accumulation at the Co3O4 interface and production of hydroxyl radicals. Interestingly, there was no concomitant superoxide generation, which could reflect the hole dominance of a p-type semiconductor. Although the electron flux across the heterojunctions induced upward band bending, the Ec levels of the doped particles showed energy overlap with the biological redox potential (BRP). This allows electron capture from the redox couples that maintain the BRP from −4.12 to −4.84 eV, causing disruption of cellular redox homeostasis and induction of oxidative stress. PdO/Co3O4 nanoparticles showed significant increases in cytotoxicity at 25, 50, 100, and 200 μg/mL, which was enhanced incrementally by PdO doping in BEAS-2B and RAW 264.7 cells. Oxidative stress presented as a tiered cellular response involving superoxide generation, glutathione depletion, cytokine production, and cytotoxicity in epithelial and macrophage cell lines. A progressive series of acute pro-inflammatory effects could also be seen in the lungs of animals exposed to incremental PdO-doped particles. All considered, generation of a combinatorial PdO/Co3O4 nanoparticle library with incremental heterojunction density allowed us to demonstrate the integrated role of Ev, Ec, and Ef levels in the generation of oxidant injury and inflammation by the p-type semiconductor, Co3O4. PMID:24673286

  12. PdO doping tunes band-gap energy levels as well as oxidative stress responses to a Co₃O₄ p-type semiconductor in cells and the lung.

    Science.gov (United States)

    Zhang, Haiyuan; Pokhrel, Suman; Ji, Zhaoxia; Meng, Huan; Wang, Xiang; Lin, Sijie; Chang, Chong Hyun; Li, Linjiang; Li, Ruibin; Sun, Bingbing; Wang, Meiying; Liao, Yu-Pei; Liu, Rong; Xia, Tian; Mädler, Lutz; Nel, André E

    2014-04-30

    We demonstrate through PdO doping that creation of heterojunctions on Co3O4 nanoparticles can quantitatively adjust band-gap and Fermi energy levels to study the impact of metal oxide nanoparticle semiconductor properties on cellular redox homeostasis and hazard potential. Flame spray pyrolysis (FSP) was used to synthesize a nanoparticle library in which the gradual increase in the PdO content (0-8.9%) allowed electron transfer from Co3O4 to PdO to align Fermi energy levels across the heterojunctions. This alignment was accompanied by free hole accumulation at the Co3O4 interface and production of hydroxyl radicals. Interestingly, there was no concomitant superoxide generation, which could reflect the hole dominance of a p-type semiconductor. Although the electron flux across the heterojunctions induced upward band bending, the E(c) levels of the doped particles showed energy overlap with the biological redox potential (BRP). This allows electron capture from the redox couples that maintain the BRP from -4.12 to -4.84 eV, causing disruption of cellular redox homeostasis and induction of oxidative stress. PdO/Co3O4 nanoparticles showed significant increases in cytotoxicity at 25, 50, 100, and 200 μg/mL, which was enhanced incrementally by PdO doping in BEAS-2B and RAW 264.7 cells. Oxidative stress presented as a tiered cellular response involving superoxide generation, glutathione depletion, cytokine production, and cytotoxicity in epithelial and macrophage cell lines. A progressive series of acute pro-inflammatory effects could also be seen in the lungs of animals exposed to incremental PdO-doped particles. All considered, generation of a combinatorial PdO/Co3O4 nanoparticle library with incremental heterojunction density allowed us to demonstrate the integrated role of E(v), E(c), and E(f) levels in the generation of oxidant injury and inflammation by the p-type semiconductor, Co3O4.

  13. Theory of two-photon absorption by exciton states in cubic semiconductors with degenerate valence bands

    International Nuclear Information System (INIS)

    Nguyen Ai Viet; Nguyen Toan Thang.

    1987-06-01

    The coefficient of the absorption of two polarized photons is calculated for direct band gap semiconductors with degenerate valence bands. Wannier-Mott exciton states are included in both the intermediate and final states. Numerical calculations are performed for ZnSe and are compared with Sondergeld's experimental and theoretical results. (author). 11 refs, 2 tabs

  14. Modification in band gap of zirconium complexes

    Energy Technology Data Exchange (ETDEWEB)

    Sharma, Mayank, E-mail: mayank30134@gmail.com; Singh, J.; Chouhan, S. [Department of Physics, ISLE, IPS Academy, Indore (M.P.) (India); Mishra, A. [School of Physics, Devi Ahilya Vishwavidyalaya, Indore (M.P.) (India); Shrivastava, B. D. [Govt. P. G. College, Biora (M.P.) (India)

    2016-05-06

    The optical properties of zirconium complexes with amino acid based Schiff bases are reported here. The zirconium complexes show interesting stereo chemical features, which are applicable in organometallic and organic synthesis as well as in catalysis. The band gaps of both Schiff bases and zirconium complexes were obtained by UV-Visible spectroscopy. It was found that the band gap of zirconium complexes has been modified after adding zirconium compound to the Schiff bases.

  15. Ab initio modeling of excitonic and charge-transfer states in organic semiconductors: the PTB1/PCBM low band gap system.

    Science.gov (United States)

    Borges, Itamar; Aquino, Adélia J A; Köhn, Andreas; Nieman, Reed; Hase, William L; Chen, Lin X; Lischka, Hans

    2013-12-11

    A detailed quantum chemical simulation of the excitonic and charge-transfer (CT) states of a bulk heterojunction model containing poly(thieno[3,4-b]thiophene benzodithiophene) (PTB1)/[6,6]-phenyl-C61-butyric acid methyl ester (PCBM) is reported. The largest molecular model contains two stacked PTB1 trimer chains interacting with C60 positioned on top of and lateral to the (PTB1)3 stack. The calculations were performed using the algebraic diagrammatic construction method to second order (ADC(2)). One main result of the calculations is that the CT states are located below the bright inter-chain excitonic state, directly accessible via internal conversion processes. The other important aspects of the calculations are the formation of discrete bands of CT states originating from the lateral C60's and the importance of inter-chain charge delocalization for the stability of the CT states. A simple model for the charge separation step is also given, revealing the energetic feasibility of the overall photovoltaic process.

  16. Coupling of narrow and wide band-gap semiconductors on uniform films active in bacterial disinfection under low intensity visible light: implications of the interfacial charge transfer (IFCT).

    Science.gov (United States)

    Rtimi, S; Sanjines, R; Pulgarin, C; Houas, A; Lavanchy, J-C; Kiwi, J

    2013-09-15

    This study reports the design, preparation, testing and surface characterization of uniform films deposited by sputtering Ag and Ta on non-heat resistant polyester to evaluate the Escherichia coli inactivation by TaON, TaN/Ag, Ag and TaON/Ag polyester. Co-sputtering for 120 s Ta and Ag in the presence of N₂ and O₂ led to the faster E. coli inactivation by a TaON/Ag sample within ∼40 min under visible light irradiation. The deconvolution of TaON/Ag peaks obtained by X-ray photoelectron spectroscopy (XPS) allowed the assignment of the Ta₂O₅ and Ag-species. The shifts observed for the XPS peaks have been assigned to AgO to Ag₂O and Ag(0), and are a function of the applied sputtering times. The mechanism of interfacial charge transfer (IFCT) from the Ag₂O conduction band (cb) to the lower laying Ta₂O₅ (cb) is discussed suggesting a reaction mechanism. The optical absorption of the TaON and TaON/Ag samples found by diffuse reflectance spectroscopy (DRS) correlated well with the kinetics of E. coli inactivation. The TaON/Ag sample microstructure was characterized by contact angle (CA) and by atomic force microscopy (AFM). Self-cleaning of the TaON/Ag polyester after each disinfection cycle enabled repetitive E. coli inactivation. Copyright © 2013 Elsevier B.V. All rights reserved.

  17. Semiconductor of spinons: from Ising band insulator to orthogonal band insulator.

    Science.gov (United States)

    Farajollahpour, T; Jafari, S A

    2018-01-10

    We use the ionic Hubbard model to study the effects of strong correlations on a two-dimensional semiconductor. The spectral gap in the limit where on-site interactions are zero is set by the staggered ionic potential, while in the strong interaction limit it is set by the Hubbard U. Combining mean field solutions of the slave spin and slave rotor methods, we propose two interesting gapped phases in between: (i) the insulating phase before the Mott phase can be viewed as gapping a non-Fermi liquid state of spinons by the staggered ionic potential. The quasi-particles of underlying spinons are orthogonal to physical electrons, giving rise to the 'ARPES-dark' state where the ARPES gap will be larger than the optical and thermal gap. (ii) The Ising insulator corresponding to ordered phase of the Ising variable is characterized by single-particle excitations whose dispersion is controlled by Ising-like temperature and field dependences. The temperature can be conveniently employed to drive a phase transition between these two insulating phases where Ising exponents become measurable by ARPES and cyclotron resonance. The rare earth monochalcogenide semiconductors where the magneto-resistance is anomalously large can be a candidate system for the Ising band insulator. We argue that the Ising and orthogonal insulating phases require strong enough ionic potential to survive the downward renormalization of the ionic potential caused by Hubbard U.

  18. Semiconductor of spinons: from Ising band insulator to orthogonal band insulator

    Science.gov (United States)

    Farajollahpour, T.; Jafari, S. A.

    2018-01-01

    We use the ionic Hubbard model to study the effects of strong correlations on a two-dimensional semiconductor. The spectral gap in the limit where on-site interactions are zero is set by the staggered ionic potential, while in the strong interaction limit it is set by the Hubbard U. Combining mean field solutions of the slave spin and slave rotor methods, we propose two interesting gapped phases in between: (i) the insulating phase before the Mott phase can be viewed as gapping a non-Fermi liquid state of spinons by the staggered ionic potential. The quasi-particles of underlying spinons are orthogonal to physical electrons, giving rise to the ‘ARPES-dark’ state where the ARPES gap will be larger than the optical and thermal gap. (ii) The Ising insulator corresponding to ordered phase of the Ising variable is characterized by single-particle excitations whose dispersion is controlled by Ising-like temperature and field dependences. The temperature can be conveniently employed to drive a phase transition between these two insulating phases where Ising exponents become measurable by ARPES and cyclotron resonance. The rare earth monochalcogenide semiconductors where the magneto-resistance is anomalously large can be a candidate system for the Ising band insulator. We argue that the Ising and orthogonal insulating phases require strong enough ionic potential to survive the downward renormalization of the ionic potential caused by Hubbard U.

  19. Coupling of narrow and wide band-gap semiconductors on uniform films active in bacterial disinfection under low intensity visible light: Implications of the interfacial charge transfer (IFCT)

    International Nuclear Information System (INIS)

    Rtimi, S.; Sanjines, R.; Pulgarin, C.; Houas, A.; Lavanchy, J.-C.; Kiwi, J.

    2013-01-01

    Highlights: • Design, preparation, testing and characterization of uniform sputtered films. • Interfacial charge transfer from the Ag 2 O (cb) to the lower laying Ta 2 O 5 (cb). • The optical absorption of TaON and TaON/Ag was proportional to E. coli inactivation. • Self-cleaning of the TaON/Ag polyester enables repetitive E. coli inactivation. -- Abstract: This study reports the design, preparation, testing and surface characterization of uniform films deposited by sputtering Ag and Ta on non-heat resistant polyester to evaluate the Escherichia coli inactivation by TaON, TaN/Ag, Ag and TaON/Ag polyester. Co-sputtering for 120 s Ta and Ag in the presence of N 2 and O 2 led to the faster E. coli inactivation by a TaON/Ag sample within ∼40 min under visible light irradiation. The deconvolution of TaON/Ag peaks obtained by X-ray photoelectron spectroscopy (XPS) allowed the assignment of the Ta 2 O 5 and Ag-species. The shifts observed for the XPS peaks have been assigned to AgO to Ag 2 O and Ag 0 , and are a function of the applied sputtering times. The mechanism of interfacial charge transfer (IFCT) from the Ag 2 O conduction band (cb) to the lower laying Ta 2 O 5 (cb) is discussed suggesting a reaction mechanism. The optical absorption of the TaON and TaON/Ag samples found by diffuse reflectance spectroscopy (DRS) correlated well with the kinetics of E. coli inactivation. The TaON/Ag sample microstructure was characterized by contact angle (CA) and by atomic force microscopy (AFM). Self-cleaning of the TaON/Ag polyester after each disinfection cycle enabled repetitive E. coli inactivation

  20. Coupling of narrow and wide band-gap semiconductors on uniform films active in bacterial disinfection under low intensity visible light: Implications of the interfacial charge transfer (IFCT)

    Energy Technology Data Exchange (ETDEWEB)

    Rtimi, S., E-mail: sami.rtimi@epfl.ch [Ecole Polytechnique Fédérale de Lausanne, EPFL-SB-ISIC-GPAO, Station 6, CH-1015 Lausanne (Switzerland); UR Catalyse/Matériaux pour l‘Environnement et les Procédés (URCMEP), Faculté des Sciences de Gabès, Université de Gabès, 6072 Gabès (Tunisia); Sanjines, R. [Ecole Polytechnique Fédérale de Lausanne, EPFL-SB-IPMC-LNNME, Bat PH, Station 3, CH1015 Lausanne (Switzerland); Pulgarin, C., E-mail: cesar.pulgarin@epfl.ch [Ecole Polytechnique Fédérale de Lausanne, EPFL-SB-ISIC-GPAO, Station 6, CH-1015 Lausanne (Switzerland); Houas, A. [UR Catalyse/Matériaux pour l‘Environnement et les Procédés (URCMEP), Faculté des Sciences de Gabès, Université de Gabès, 6072 Gabès (Tunisia); Lavanchy, J.-C. [Université de Lausanne, IMG, Centre d’Analyse Minérale, Bat Anthropole, CH-1015 Lausanne (Switzerland); Kiwi, J. [Ecole Polytechnique Fédérale de Lausanne, EPFL-SB-ISIC-LPI, Bat Chimie, Station 6, CH1015 Lausanne (Switzerland)

    2013-09-15

    Highlights: • Design, preparation, testing and characterization of uniform sputtered films. • Interfacial charge transfer from the Ag{sub 2}O (cb) to the lower laying Ta{sub 2}O{sub 5} (cb). • The optical absorption of TaON and TaON/Ag was proportional to E. coli inactivation. • Self-cleaning of the TaON/Ag polyester enables repetitive E. coli inactivation. -- Abstract: This study reports the design, preparation, testing and surface characterization of uniform films deposited by sputtering Ag and Ta on non-heat resistant polyester to evaluate the Escherichia coli inactivation by TaON, TaN/Ag, Ag and TaON/Ag polyester. Co-sputtering for 120 s Ta and Ag in the presence of N{sub 2} and O{sub 2} led to the faster E. coli inactivation by a TaON/Ag sample within ∼40 min under visible light irradiation. The deconvolution of TaON/Ag peaks obtained by X-ray photoelectron spectroscopy (XPS) allowed the assignment of the Ta{sub 2}O{sub 5} and Ag-species. The shifts observed for the XPS peaks have been assigned to AgO to Ag{sub 2}O and Ag{sup 0}, and are a function of the applied sputtering times. The mechanism of interfacial charge transfer (IFCT) from the Ag{sub 2}O conduction band (cb) to the lower laying Ta{sub 2}O{sub 5} (cb) is discussed suggesting a reaction mechanism. The optical absorption of the TaON and TaON/Ag samples found by diffuse reflectance spectroscopy (DRS) correlated well with the kinetics of E. coli inactivation. The TaON/Ag sample microstructure was characterized by contact angle (CA) and by atomic force microscopy (AFM). Self-cleaning of the TaON/Ag polyester after each disinfection cycle enabled repetitive E. coli inactivation.

  1. Measurement of the band gap by reflection electron energy loss spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Vos, Maarten, E-mail: maarten.vos@anu.edu.au [Electronic Materials Engineering Department, Research School of Physics and Engineering, The Australian National University, Canberra 0200 (Australia); King, Sean W. [Logic Technology Development, Intel Corporation, Hillsboro, OR 97124 (United States); French, Benjamin L. [Ocotillo Materials Laboratory, Intel Corporation, Chandler, AZ 85248 (United States)

    2016-10-15

    Highlights: • Semiconductors are measured (without surface preparation) using REELS. • At low beam energies it is difficult to measure band gap due to surface impurities. • At very high energies it is difficult to measure band gap due to recoil effect. • At intermediate energies (around 5 keV) one obtains a good estimate of the band gap. - Abstract: We investigate the possibilities of measuring the band gap of a variety of semiconductors and insulators by reflection electron energy loss spectroscopy without additional surface preparation. The band gap is a bulk property, whereas reflection energy loss spectroscopy is generally considered a surface sensitive technique. By changing the energy of the incoming electrons, the degree of surface sensitivity can be varied. Here, we present case studies to determine the optimum condition for the determination of the band gap. At very large incoming electron energies recoil effects interfere with the band gap determination, whereas at very low energies surface effects are obscuring the band gap without surface preparation. Using an incoming energy of 5 keV a reasonable estimate of the band gap is obtained in most cases.

  2. Measurement of the band gap by reflection electron energy loss spectroscopy

    International Nuclear Information System (INIS)

    Vos, Maarten; King, Sean W.; French, Benjamin L.

    2016-01-01

    Highlights: • Semiconductors are measured (without surface preparation) using REELS. • At low beam energies it is difficult to measure band gap due to surface impurities. • At very high energies it is difficult to measure band gap due to recoil effect. • At intermediate energies (around 5 keV) one obtains a good estimate of the band gap. - Abstract: We investigate the possibilities of measuring the band gap of a variety of semiconductors and insulators by reflection electron energy loss spectroscopy without additional surface preparation. The band gap is a bulk property, whereas reflection energy loss spectroscopy is generally considered a surface sensitive technique. By changing the energy of the incoming electrons, the degree of surface sensitivity can be varied. Here, we present case studies to determine the optimum condition for the determination of the band gap. At very large incoming electron energies recoil effects interfere with the band gap determination, whereas at very low energies surface effects are obscuring the band gap without surface preparation. Using an incoming energy of 5 keV a reasonable estimate of the band gap is obtained in most cases.

  3. Photonic band gap materials: design, synthesis, and applications

    International Nuclear Information System (INIS)

    John, S.

    2000-01-01

    Full text: Unlike semiconductors which facilitate the coherent propagation of electrons, photonic band gap (PBG) materials execute their novel functions through the coherent localization of photons. I review and discuss our recent synthesis of a large scale three-dimensional silicon photonic crystal with a complete photonic band gap near 1.5 microns. When a PBG material is doped with impurity atoms which have an electronic transition that lies within the gap, spontaneous emission of light from the atom is inhibited. Inside the gap, the photon forms a bound state to the atom. Outside the gap, radiative dynamics in the colored vacuum is highly non Markovian. I discuss the influence of these memory effects on laser action. When spontaneous emission is absent, the next order radiative effect (resonance dipole dipole interaction between atoms) must be incorporated leading to anomalous nonlinear optical effects which occur at a much lower threshold than in ordinary vacuum. I describe the collective switching of two-level atoms near a photonic band edge, by external laser field, from a passive state to one exhibiting population inversion. This effect is forbidden in ordinary vacuum. However, in the context of a PBG material, this effect may be utilized for an all-optical transistor. Finally, I discuss the prospects for a phase sensitive, single atom quantum memory device, onto which information may be written by an external laser pulse

  4. Hard gap in epitaxial semiconductor-superconductor nanowires

    DEFF Research Database (Denmark)

    Chang, W.; Albrecht, S. M.; Jespersen, T. S.

    2015-01-01

    a continuum of subgap states---a situation that nullifies topological protection. Here, we report a hard superconducting gap induced by proximity effect in a semiconductor, using epitaxial Al-InAs superconductor-semiconductor nanowires. The hard gap, along with favorable material properties and gate...

  5. Maximizing band gaps in plate structures

    DEFF Research Database (Denmark)

    Halkjær, Søren; Sigmund, Ole; Jensen, Jakob Søndergaard

    2006-01-01

    periodic plate using Bloch theory, which conveniently reduces the maximization problem to that of a single base cell. Secondly, we construct a finite periodic plate using a number of the optimized base cells in a postprocessed version. The dynamic properties of the finite plate are investigated......Band gaps, i.e., frequency ranges in which waves cannot propagate, can be found in elastic structures for which there is a certain periodic modulation of the material properties or structure. In this paper, we maximize the band gap size for bending waves in a Mindlin plate. We analyze an infinite...... theoretically and experimentally and the issue of finite size effects is addressed....

  6. Thermoelectricity in correlated narrow-gap semiconductors

    Science.gov (United States)

    Tomczak, Jan M.

    2018-05-01

    We review many-body effects, their microscopic origin, as well as their impact on thermoelectricity in correlated narrow-gap semiconductors. Members of this class—such as FeSi and FeSb2—display an unusual temperature dependence in various observables: insulating with large thermopowers at low temperatures, they turn bad metals at temperatures much smaller than the size of their gaps. This insulator-to-metal crossover is accompanied by spectral weight-transfers over large energies in the optical conductivity and by a gradual transition from activated to Curie–Weiss-like behaviour in the magnetic susceptibility. We show a retrospective of the understanding of these phenomena, discuss the relation to heavy-fermion Kondo insulators—such as Ce3Bi4Pt3 for which we present new results—and propose a general classification of paramagnetic insulators. From the latter, FeSi emerges as an orbital-selective Kondo insulator. Focussing on intermetallics such as silicides, antimonides, skutterudites, and Heusler compounds we showcase successes and challenges for the realistic simulation of transport properties in the presence of electronic correlations. Further, we explore new avenues in which electronic correlations may contribute to the improvement of thermoelectric performance.

  7. Quasiparticle semiconductor band structures including spin-orbit interactions.

    Science.gov (United States)

    Malone, Brad D; Cohen, Marvin L

    2013-03-13

    We present first-principles calculations of the quasiparticle band structure of the group IV materials Si and Ge and the group III-V compound semiconductors AlP, AlAs, AlSb, InP, InAs, InSb, GaP, GaAs and GaSb. Calculations are performed using the plane wave pseudopotential method and the 'one-shot' GW method, i.e. G(0)W(0). Quasiparticle band structures, augmented with the effects of spin-orbit, are obtained via a Wannier interpolation of the obtained quasiparticle energies and calculated spin-orbit matrix. Our calculations explicitly treat the shallow semicore states of In and Ga, which are known to be important in the description of the electronic properties, as valence states in the quasiparticle calculation. Our calculated quasiparticle energies, combining both the ab initio evaluation of the electron self-energy and the vector part of the pseudopotential representing the spin-orbit effects, are in generally very good agreement with experimental values. These calculations illustrate the predictive power of the methodology as applied to group IV and III-V semiconductors.

  8. Graphene-insulator-semiconductor capacitors as superior test structures for photoelectric determination of semiconductor devices band diagrams

    Directory of Open Access Journals (Sweden)

    K. Piskorski

    2018-05-01

    Full Text Available We report on the advantages of using Graphene-Insulator-Semiconductor (GIS instead of Metal-Insulator-Semiconductor (MIS structures in reliable and precise photoelectric determination of the band alignment at the semiconductor-insulator interface and of the insulator band gap determination. Due to the high transparency to light of the graphene gate in GIS structures large photocurrents due to emission of both electrons and holes from the substrate and negligible photocurrents due to emission of carriers from the gate can be obtained, which allows reliable determination of barrier heights for both electrons, Ee and holes, Eh from the semiconductor substrate. Knowing the values of both Ee and Eh allows direct determination of the insulator band gap EG(I. Photoelectric measurements were made of a series of Graphene-SiO2-Si structures and an example is shown of the results obtained in sequential measurements of the same structure giving the following barrier height values: Ee = 4.34 ± 0.01 eV and Eh = 4.70 ± 0.03 eV. Based on this result and results obtained for other structures in the series we conservatively estimate the maximum uncertainty of both barrier heights estimations at ± 0.05 eV. This sets the SiO2 band gap estimation at EG(I = 7.92 ± 0.1 eV. It is shown that widely different SiO2 band gap values were found by research groups using various determination methods. We hypothesize that these differences are due to different sensitivities of measurement methods used to the existence of the SiO2 valence band tail.

  9. Graphene-insulator-semiconductor capacitors as superior test structures for photoelectric determination of semiconductor devices band diagrams

    Science.gov (United States)

    Piskorski, K.; Passi, V.; Ruhkopf, J.; Lemme, M. C.; Przewlocki, H. M.

    2018-05-01

    We report on the advantages of using Graphene-Insulator-Semiconductor (GIS) instead of Metal-Insulator-Semiconductor (MIS) structures in reliable and precise photoelectric determination of the band alignment at the semiconductor-insulator interface and of the insulator band gap determination. Due to the high transparency to light of the graphene gate in GIS structures large photocurrents due to emission of both electrons and holes from the substrate and negligible photocurrents due to emission of carriers from the gate can be obtained, which allows reliable determination of barrier heights for both electrons, Ee and holes, Eh from the semiconductor substrate. Knowing the values of both Ee and Eh allows direct determination of the insulator band gap EG(I). Photoelectric measurements were made of a series of Graphene-SiO2-Si structures and an example is shown of the results obtained in sequential measurements of the same structure giving the following barrier height values: Ee = 4.34 ± 0.01 eV and Eh = 4.70 ± 0.03 eV. Based on this result and results obtained for other structures in the series we conservatively estimate the maximum uncertainty of both barrier heights estimations at ± 0.05 eV. This sets the SiO2 band gap estimation at EG(I) = 7.92 ± 0.1 eV. It is shown that widely different SiO2 band gap values were found by research groups using various determination methods. We hypothesize that these differences are due to different sensitivities of measurement methods used to the existence of the SiO2 valence band tail.

  10. Electron Band Alignment at Interfaces of Semiconductors with Insulating Oxides: An Internal Photoemission Study

    Directory of Open Access Journals (Sweden)

    Valeri V. Afanas'ev

    2014-01-01

    Full Text Available Evolution of the electron energy band alignment at interfaces between different semiconductors and wide-gap oxide insulators is examined using the internal photoemission spectroscopy, which is based on observations of optically-induced electron (or hole transitions across the semiconductor/insulator barrier. Interfaces of various semiconductors ranging from the conventional silicon to the high-mobility Ge-based (Ge, Si1-xGex, Ge1-xSnx and AIIIBV group (GaAs, InxGa1-xAs, InAs, GaP, InP, GaSb, InSb materials were studied revealing several general trends in the evolution of band offsets. It is found that in the oxides of metals with cation radii larger than ≈0.7 Å, the oxide valence band top remains nearly at the same energy (±0.2 eV irrespective of the cation sort. Using this result, it becomes possible to predict the interface band alignment between oxides and semiconductors as well as between dissimilar insulating oxides on the basis of the oxide bandgap width which are also affected by crystallization. By contrast, oxides of light elements, for example, Be, Mg, Al, Si, and Sc exhibit significant shifts of the valence band top. General trends in band lineup variations caused by a change in the composition of semiconductor photoemission material are also revealed.

  11. Phononic band gap structures as optimal designs

    DEFF Research Database (Denmark)

    Jensen, Jakob Søndergaard; Sigmund, Ole

    2003-01-01

    In this paper we use topology optimization to design phononic band gap structures. We consider 2D structures subjected to periodic loading and obtain the distribution of two materials with high contrast in material properties that gives the minimal vibrational response of the structure. Both in...

  12. Band anticrossing effects in highly mismatched semiconductor alloys

    Energy Technology Data Exchange (ETDEWEB)

    Wu, Junqiao [Univ. of California, Berkeley, CA (United States)

    2002-01-01

    The first five chapters of this thesis focus on studies of band anticrossing (BAC) effects in highly electronegativity- mismatched semiconductor alloys. The concept of bandgap bowing has been used to describe the deviation of the alloy bandgap from a linear interpolation. Bowing parameters as large as 2.5 eV (for ZnSTe) and close to zero (for AlGaAs and ZnSSe) have been observed experimentally. Recent advances in thin film deposition techniques have allowed the growth of semiconductor alloys composed of significantly different constituents with ever- improving crystalline quality (e.g., GaAs1-xNx and GaP1-xNx with x ~< 0.05). These alloys exhibit many novel and interesting properties including, in particular, a giant bandgap bowing (bowing parameters > 14 eV). A band anticrossing model has been developed to explain these properties. The model shows that the predominant bowing mechanism in these systems is driven by the anticrossing interaction between the localized level associated with the minority component and the band states of the host. In this thesis I discuss my studies of the BAC effects in these highly mismatched semiconductors. It will be shown that the results of the physically intuitive BAC model can be derived from the Hamiltonian of the many-impurity Anderson model. The band restructuring caused by the BAC interaction is responsible for a series of experimental observations such as a large bandgap reduction, an enhancement of the electron effective mass, and a decrease in the pressure coefficient of the fundamental gap energy. Results of further experimental investigations of the optical properties of quantum wells based on these materials will be also presented. It will be shown that the BAC interaction occurs not only between localized states and conduction band states at the Brillouin zone center, but also exists over all of k-space. Finally, taking ZnSTe and ZnSeTe as examples, I show that BAC also

  13. Band gaps for the relativistic Mathieu potential

    International Nuclear Information System (INIS)

    Clerk, G.J.; McKellar, B.H.J.

    1992-01-01

    A study of the band structure of a massless particle in a cosine potential is made via the Dirac equation. It is shown that every alternate band gap disappears as a consequence of a periodicity of the potential combined with a peculiar symmetry of the Dirac equation. This basic potential is then used to study a simple one-dimensional model of the nucleus from which it is ascertained that modelling the mean field of the quarks in the nucleus via a pure scalar potential is unsatisfactory. A simple extension involving a combined scalar and vector potential is then proposed as a possible solution to this problem. The effect of the addition of this vector component to the band structure is also investigated. 32 refs

  14. On the theory of phonoriton in cubic semiconductors with a degenerate valence band

    International Nuclear Information System (INIS)

    Nguyen Ai Viet; Nguyen Thi Que Huong; Le Qui Thong

    1992-10-01

    The ''phonoriton'' is an elementary excitation constructed from an exciton polariton and phonon in semiconductors under intense excitation by an electromagnetic wave near the exciton resonance (L.V. Keldysh and A.L. Ivanov, 1982). In this paper we develop a theory of phonoriton in direct band gap cubic semiconductor with a degenerate valence band using the simple model of J.L. Birman and B.S. Wang (1990). In addition to experimental proofs of the existence of phonoriton we propose an experiment to measure its flight time. (author). 33 refs

  15. Photonic band gaps of porous solids

    International Nuclear Information System (INIS)

    Biswas, R.; Sigalas, M. M.; Subramania, G.; Soukoulis, C. M.; Ho, K.-M.

    2000-01-01

    Colloidal inverse photonic crystals composed of ordered lattices of air spheres in a high dielectric background are found to have three-dimensional photonic gaps for face-centered cubic, hexgaonal close-packed, and double hexagonal close-packed stacking sequences. Conditions for the occurrence of the complete gap are a sufficient dielectric contrast and a geometry near close packed. Although the lower pseudogaps of these stacking sequences differ, the lowest stop band in the stacking direction is insensitive to the stacking sequence; hence their experimental reflection should be similar. Transmission calculations with structural disorder show the lower pseudogap is relatively unaffected but the higher gap is very difficult to observe with moderate disorder. (c) 2000 The American Physical Society

  16. The band gap in silicon nanocrystallites

    International Nuclear Information System (INIS)

    Ranjan, V.; Kapoor, Manish; Singh, Vijay A.

    2002-01-01

    The gap in semiconductor nanocrystallites has been extensively studied both theoretically and experimentally over the last two decades. We have compared a recent 'state-of-the-art' theoretical calculation with a recent 'state-of-the-art' experimental observation of the gap in Si nanocrystallite. We find that the two are in substantial disagreement, with the disagreement being more pronounced at smaller sizes. Theoretical calculations appear to overestimate the gap. To reconcile the two we present two scenarios. (i) Recognizing that the experimental observations are for a distribution of crystallite sizes, we proffer a phenomenological model to reconcile the theory with the experiment. We suggest that similar considerations must dictate comparisons between the theory and experiment vis-a-vis other properties such as radiative rate, decay constant, and absorption coefficient. (ii) Either surface passivation or surface orientation may also resolve the conflict between the theory and the experiment. We have carried out tight-binding calculations on silicon clusters to study the role of surface passivation and surface orientation. (author)

  17. Dirac Cones, Topological Edge States, and Nontrivial Flat Bands in Two-Dimensional Semiconductors with a Honeycomb Nanogeometry

    Directory of Open Access Journals (Sweden)

    E. Kalesaki

    2014-01-01

    Full Text Available We study theoretically two-dimensional single-crystalline sheets of semiconductors that form a honeycomb lattice with a period below 10 nm. These systems could combine the usual semiconductor properties with Dirac bands. Using atomistic tight-binding calculations, we show that both the atomic lattice and the overall geometry influence the band structure, revealing materials with unusual electronic properties. In rocksalt Pb chalcogenides, the expected Dirac-type features are clouded by a complex band structure. However, in the case of zinc-blende Cd-chalcogenide semiconductors, the honeycomb nanogeometry leads to rich band structures, including, in the conduction band, Dirac cones at two distinct energies and nontrivial flat bands and, in the valence band, topological edge states. These edge states are present in several electronic gaps opened in the valence band by the spin-orbit coupling and the quantum confinement in the honeycomb geometry. The lowest Dirac conduction band has S-orbital character and is equivalent to the π-π^{⋆} band of graphene but with renormalized couplings. The conduction bands higher in energy have no counterpart in graphene; they combine a Dirac cone and flat bands because of their P-orbital character. We show that the width of the Dirac bands varies between tens and hundreds of meV. These systems emerge as remarkable platforms for studying complex electronic phases starting from conventional semiconductors. Recent advancements in colloidal chemistry indicate that these materials can be synthesized from semiconductor nanocrystals.

  18. Modelling the metal–semiconductor band structure in implanted ohmic contacts to GaN and SiC

    International Nuclear Information System (INIS)

    Pérez-Tomás, A; Fontserè, A; Placidi, M; Jennings, M R; Gammon, P M

    2013-01-01

    Here we present a method to model the metal–semiconductor (M–S) band structure to an implanted ohmic contact to a wide band gap semiconductor (WBG) such as GaN and SiC. The performance and understanding of the M–S contact to a WBG semiconductor is of great importance as it influences the overall performance of a semiconductor device. In this work we explore in a numerical fashion the ohmic contact properties to a WBG semiconductor taking into account the partial ionization of impurities and analysing its dependence on the temperature, the barrier height, the impurity level band energy and carrier concentration. The effect of the M–S Schottky barrier lowering and the Schottky barrier inhomogeneities are discussed. The model is applied to a fabricated ohmic contact to GaN where the M–S band structure can be completely determined. (paper)

  19. Electrodynamics of the semiconductor band edge

    International Nuclear Information System (INIS)

    Stahl, A.; Balslev, I.

    1987-01-01

    The book is a presentation of an approach to electrodynamics in semiconductors. It describes in detail the coherence phenomena appearing when the electromagnetic wavelength, the electron-hole coherence length and the single-particle wavelength are of the same order of magnitude

  20. Plasmon band gap generated by intense ion acoustic waves

    International Nuclear Information System (INIS)

    Son, S.; Ku, S.

    2010-01-01

    In the presence of an intense ion acoustic wave, the energy-momentum dispersion relation of plasmons is strongly modified to exhibit a band gap structure. The intensity of an ion acoustic wave might be measured from the band gap width. The plasmon band gap can be used to block the nonlinear cascading channel of the Langmuir wave decay.

  1. Wurtzite gallium phosphide has a direct-band gap

    NARCIS (Netherlands)

    Assali, S.; Zardo, I.; Plissard, S.; Verheijen, M.A.; Haverkort, J.E.M.; Bakkers, E.P.A.M.

    2013-01-01

    Gallium Phosphide (GaP) with the normal cubic crystal structure has an indirect band gap, which severely limits the emission efficiency. We report the fabrication of GaP nanowires with pure hexagonal crystal structure and demonstrate the direct nature of the band gap. We observe strong

  2. Full-zone analysis of relativistic spin splitting at band anticrossings: The case of zinc-blende semiconductors

    DEFF Research Database (Denmark)

    Chantis, Athanasios N.; Christensen, Niels Egede; Svane, Axel

    2010-01-01

    . In the first, the spin splitting is completely suppressed for one of the bands and doubled for the other. In the second, the absolute value of the splitting is markedly enhanced for both bands approaching the magnitude of the hybridization gap. We demonstrate these effects in zinc-blende semiconductors...

  3. Band-gap engineering of functional perovskites through quantum confinement and tunneling

    DEFF Research Database (Denmark)

    Castelli, Ivano Eligio; Pandey, Mohnish; Thygesen, Kristian Sommer

    2015-01-01

    An optimal band gap that allows for a high solar-to-fuel energy conversion efficiency is one of the key factors to achieve sustainability. We investigate computationally the band gaps and optical spectra of functional perovskites composed of layers of the two cubic perovskite semiconductors BaSnO3...... and BaTaO2N. Starting from an indirect gap of around 3.3 eV for BaSnO3 and a direct gap of 1.8 eV for BaTaO2N, different layerings can be used to design a direct gap of the functional perovskite between 2.3 and 1.2 eV. The variations of the band gap can be understood in terms of quantum confinement...

  4. A model for the direct-to-indirect band-gap transition in monolayer ...

    Indian Academy of Sciences (India)

    Abstract. A monolayer of MoSe2 is found to be a direct band-gap semiconductor. We show, ... In order to determine appropriate basis for the tight-binding model, the Mo and Se ..... RD thanks the Council of Scientific and Industrial Research.

  5. Formation of Degenerate Band Gaps in Layered Systems

    Directory of Open Access Journals (Sweden)

    Alexey P. Vinogradov

    2012-06-01

    Full Text Available In the review, peculiarities of spectra of one-dimensional photonic crystals made of anisotropic and/or magnetooptic materials are considered. The attention is focused on band gaps of a special type—the so called degenerate band gaps which are degenerate with respect to polarization. Mechanisms of formation and properties of these band gaps are analyzed. Peculiarities of spectra of photonic crystals that arise due to the linkage between band gaps are discussed. Particularly, it is shown that formation of a frozen mode is caused by linkage between Brillouin and degenerate band gaps. Also, existence of the optical Borrmann effect at the boundaries of degenerate band gaps and optical Tamm states at the frequencies of degenerate band gaps are analyzed.

  6. Hypersonic band gap in an AlN-TiN bilayer phononic crystal slab

    Czech Academy of Sciences Publication Activity Database

    Hemon, S.; Akjouj, A.; Soltani, A.; Pennec, Y.; El Hassouani, Y.; Talbi, A.; Mortet, Vincent; Djafari-Rouhani, B.

    2014-01-01

    Roč. 104, č. 6 (2014), , "063101-1"-"063101-5" ISSN 0003-6951 Grant - others:AV ČR(CZ) Fellowship J. E. Purkyně Institutional support: RVO:68378271 Keywords : band gap * III-V semiconductors * AIN films * photonic bandgap materials * thin film deposition * band structure * surface acoustic waves * bulk materials Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.302, year: 2014

  7. Mercury telluride as a zero-gap semiconductor

    International Nuclear Information System (INIS)

    Berchenko, N.N.; Pashkovskij, M.V.

    1976-01-01

    The paper presents a review of main properties of mercury telluride which is a representative of a new class of substances - gapless semiconductors. The causes leading to the appearance of a gapless state in mercury chalcogenides are considered; it is demonstrated that the main role in the formation of the inverse band structure belongs to relativistic corrections. The specific properties of mercury telluride are associated with the zero forbidden band, p-like nature of electron states of the conduction band and its nonparabolicity, resonance states of impurities and anomalies of dielectric permittivity. Conditions of forbidden band appearing in mercury telluride under the effect external factors are analyzed

  8. Symmetries and band gaps in nanoribbons

    Science.gov (United States)

    Zhang, Zhiwei; Tian, Yiteng; Fernando, Gayanath; Kocharian, Armen

    In ideal graphene-like systems, time reversal and sublattice symmetries preserve the degeneracies at the Dirac point(s). We have examined such degeneracies in the band structure as well as the transport properties in various arm-twisted (graphene-related) nanoribbons. A twist angle is defined such that at 0 degrees the ribbon is a rectangular ribbon and at 60 degrees the ribbon is cut from a honeycomb lattice. Using model Hamiltonians and first principles calculations in these nanoribbons with Z2 topology, we have monitored the band structure as a function of the twist angle θ. In twisted ribbons, it turns out that the introduction of an extra hopping term leads to a gap opening. We have also calculated the size and temperature broadening effects in similar ribbons in addition to Rashba-induced transport properties. The authors acknowledge the computing facilities provided by the Center for Functional Nanomaterials, Brookhaven National Laboratory supported by the U.S. Department of Energy, Office of Basic Energy Sciences, under Contract No.DE-AC02- 98CH10886.

  9. Numerical methods for semiconductor heterostructures with band nonparabolicity

    International Nuclear Information System (INIS)

    Wang Weichung; Hwang Tsungmin; Lin Wenwei; Liu Jinnliang

    2003-01-01

    This article presents numerical methods for computing bound state energies and associated wave functions of three-dimensional semiconductor heterostructures with special interest in the numerical treatment of the effect of band nonparabolicity. A nonuniform finite difference method is presented to approximate a model of a cylindrical-shaped semiconductor quantum dot embedded in another semiconductor matrix. A matrix reduction method is then proposed to dramatically reduce huge eigenvalue systems to relatively very small subsystems. Moreover, the nonparabolic band structure results in a cubic type of nonlinear eigenvalue problems for which a cubic Jacobi-Davidson method with an explicit nonequivalence deflation method are proposed to compute all the desired eigenpairs. Numerical results are given to illustrate the spectrum of energy levels and the corresponding wave functions in rather detail

  10. Photonic band gap materials: Technology, applications and challenges

    International Nuclear Information System (INIS)

    Johri, M.; Ahmed, Y.A.; Bezboruah, T.

    2006-05-01

    Last century has been the age of Artificial Materials. One material that stands out in this regard is the semiconductor. The revolution in electronic industry in the 20th century was made possible by the ability of semiconductors to microscopically manipulate the flow of electrons. Further advancement in the field made scientists suggest that the new millennium will be the age of photonics in which artificial materials will be synthesized to microscopically manipulate the flow of light. One of these will be Photonic Band Gap material (PBG). PBG are periodic dielectric structures that forbid propagation of electromagnetic waves in a certain frequency range. They are able to engineer most fundamental properties of electromagnetic waves such as the laws of refraction, diffraction, and emission of light from atoms. Such PBG material not only opens up variety of possible applications (in lasers, antennas, millimeter wave devices, efficient solar cells photo-catalytic processes, integrated optical communication etc.) but also give rise to new physics (cavity electrodynamics, localization, disorder, photon-number-state squeezing). Unlike electronic micro-cavity, optical waveguides in a PBG microchip can simultaneously conduct hundreds of wavelength channels of information in a three dimensional circuit path. In this article we have discussed some aspects of PBG materials and their unusual properties, which provided a foundation for novel practical applications ranging from clinical medicine to information technology. (author)

  11. Micromachined millimeter-wave photonic band-gap crystals

    International Nuclear Information System (INIS)

    Oezbay, E.; Michel, E.; Tuttle, G.; Biswas, R.; Sigalas, M.; Ho, K.

    1994-01-01

    We have developed a new technique for fabricating three-dimensional photonic band-gap crystals. Our method utilizes an orderly stacking of micromachined (110) silicon wafers to build the periodic structure. A structure with a full three-dimensional photonic band gap centered near 100 GHz was measured, with experimental results in good agreement with theoretical predictions. This basic approach described should be extendable to build structures with photonic band-gap frequencies ranging from 30 GHz to 3 THz

  12. The Marvels of Electromagnetic Band Gap (EBG) Structures

    Science.gov (United States)

    2003-11-01

    terminology of "Electromagnetic conference papers and journal articles dealing with Band- gaps (EBG)". Recently, many researchers the characterizations...Band Gap (EBG) Structures 9 utilized to reduce the mutual coupling between Structures: An FDTD/Prony Technique elements of antenna arrays. based on the...Band- Gap of several patents. He has had pioneering research contributions in diverse areas of electromagnetics,Snteructure", Dymposiget o l 21 IE 48

  13. Diffusivity-mobility relationship for heavily doped semiconductors exhibiting band tails

    International Nuclear Information System (INIS)

    Khan, Arif; Das, Atanu

    2010-01-01

    A relationship between the mobility and diffusivity of semiconductors exhibiting band tails has been presented. The relationship is general enough to be applicable to both non-degenerate and degenerate semiconductors, and to semiconductors with and without band tails. It is suitable for studying electrical transport in these semiconductors.

  14. Structural analysis, electronic properties, and band gaps of a graphene nanoribbon: A new 2D materials

    Science.gov (United States)

    Dass, Devi

    2018-03-01

    Graphene nanoribbon (GNR), a new 2D carbon nanomaterial, has some unique features and special properties that offer a great potential for interconnect, nanoelectronic devices, optoelectronics, and nanophotonics. This paper reports the structural analysis, electronic properties, and band gaps of a GNR considering different chirality combinations obtained using the pz orbital tight binding model. In structural analysis, the analytical expressions for GNRs have been developed and verified using the simulation for the first time. It has been found that the total number of unit cells and carbon atoms within an overall unit cell and molecular structure of a GNR have been changed with the change in their chirality values which are similar to the values calculated using the developed analytical expressions thus validating both the simulation as well as analytical results. Further, the electronic band structures at different chirality values have been shown for the identification of metallic and semiconductor properties of a GNR. It has been concluded that all zigzag edge GNRs are metallic with very small band gaps range whereas all armchair GNRs show both the metallic and semiconductor nature with very small and high band gaps range. Again, the total number of subbands in each electronic band structure is equal to the total number of carbon atoms present in overall unit cell of the corresponding GNR. The semiconductors GNRs can be used as a channel material in field effect transistor suitable for advanced CMOS technology whereas the metallic GNRs could be used for interconnect.

  15. Metallic photonic band-gap materials

    International Nuclear Information System (INIS)

    Sigalas, M.M.; Chan, C.T.; Ho, K.M.; Soukoulis, C.M.

    1995-01-01

    We calculate the transmission and absorption of electromagnetic waves propagating in two-dimensional (2D) and 3D periodic metallic photonic band-gap (PBG) structures. For 2D systems, there is substantial difference between the s- and p-polarized waves. The p-polarized waves exhibit behavior similar to the dielectric PBG's. But, the s-polarized waves have a cutoff frequency below which there are no propagating modes. For 3D systems, the results are qualitatively the same for both polarizations but there are important differences related to the topology of the structure. For 3D structures with isolated metallic scatterers (cermet topology), the behavior is similar to that of the dielectric PBG's, while for 3D structures with the metal forming a continuous network (network topology), there is a cutoff frequency below which there are no propagating modes. The systems with the network topology may have some interesting applications for frequencies less than about 1 THz where the absorption can be neglected. We also study the role of the defects in the metallic structures

  16. Tuning of band gap due to fluorination of graphyne and graphdiyne

    International Nuclear Information System (INIS)

    Bhattacharya, B; Singh, N B; Sarkar, U

    2014-01-01

    The electronic properties of graphyne and graphdiyne consisting of sp and sp 2 hybridized carbon atom have been investigated within the density functional theory (DFT) method. The corresponding changes in the electronic properties due to systematic functionalization by fluorine at different possible sites are reported. Our band structure calculations clearly infer that all fluorographyne are wide band gap semiconductor and the band gap can be tuned by fluorination and the possibility of modulating the band gap provides flexibility for its use in nanoelectronic devices. Projected density of state (PDOS) analysis provides the clear idea about the bonding nature of these novel materials in details and Crystal Orbital Hamilton Population (-COHP) analysis shed insight on the orbital participating in bonding and antibonding

  17. Fabrication of 3-D Photonic Band Gap Crystals Via Colloidal Self-Assembly

    Science.gov (United States)

    Subramaniam, Girija; Blank, Shannon

    2005-01-01

    The behavior of photons in a Photonic Crystals, PCs, is like that of electrons in a semiconductor in that, it prohibits light propagation over a band of frequencies, called Photonic Band Gap, PBG. Photons cannot exist in these band gaps like the forbidden bands of electrons. Thus, PCs lend themselves as potential candidates for devices based on the gap phenomenon. The popular research on PCs stem from their ability to confine light with minimal losses. Large scale 3-D PCs with a PBG in the visible or near infra red region will make optical transistors and sharp bent optical fibers. Efforts are directed to use PCs for information processing and it is not long before we can have optical integrated circuits in the place of electronic ones.

  18. Tunable band gap and optical properties of surface functionalized Sc2C monolayer

    International Nuclear Information System (INIS)

    Wang Shun; Du Yu-Lei; Liao Wen-He

    2017-01-01

    Using the density functional theory, we have investigated the electronic and optical properties of two-dimensional Sc 2 C monolayer with OH, F, or O chemical groups. The electronic structures reveal that the functionalized Sc 2 C monolayers are semiconductors with a band gap of 0.44–1.55 eV. The band gap dependent optical parameters, like dielectric function, absorption coefficients, reflectivity, loss function, and refraction index were also calculated for photon energy up to 20 eV. At the low-energy region, each optical parameter shifts to red, and the peak increases obviously with the increase of the energy gap. Consequently, Sc 2 C monolayer with a tunable band gap by changing the type of surface chemical groups is a promising 2D material for optoelectronic devices. (paper)

  19. Enhancement of phononic band gaps in ternary/binary structure

    International Nuclear Information System (INIS)

    Aly, Arafa H.; Mehaney, Ahmed

    2012-01-01

    Based on the transfer matrix method (TMM) and Bloch theory, the interaction of elastic waves (normal incidence) with 1D phononic crystal had been studied. The transfer matrix method was obtained for both longitudinal and transverse waves by applying the continuity conditions between the consecutive unit cells. Dispersion relations are calculated and plotted for both binary and ternary structures. Also we have investigated the corresponding effects on the band gaps values for the two types of phononic crystals. Furthermore, it can be observed that the complete band gaps are located in the common frequency stop-band regions. Numerical simulations are performed to investigate the effect of different thickness ratios inside each unit cell on the band gap values, as well as unit cells thickness on the central band gap frequency. These phononic band gap materials can be used as a filter for elastic waves at different frequencies values.

  20. GeAs and SiAs monolayers: Novel 2D semiconductors with suitable band structures

    Science.gov (United States)

    Zhou, Liqin; Guo, Yu; Zhao, Jijun

    2018-01-01

    Two dimensional (2D) materials provide a versatile platform for nanoelectronics, optoelectronics and clean energy conversion. Based on first-principles calculations, we propose a novel kind of 2D materials - GeAs and SiAs monolayers and investigate their atomic structure, thermodynamic stability, and electronic properties. The calculations show that monolayer GeAs and SiAs sheets are energetically and dynamically stable. Their small interlayer cohesion energies (0.191 eV/atom for GeAs and 0.178 eV/atom for SiAs) suggest easy exfoliation from the bulk solids that exist in nature. As 2D semiconductors, GeAs and SiAs monolayers possess band gap of 2.06 eV and 2.50 eV from HSE06 calculations, respectively, while their band gap can be further engineered by the number of layers. The relatively small and anisotropic carrier effective masses imply fast electric transport in these 2D semiconductors. In particular, monolayer SiAs is a direct gap semiconductor and a potential photocatalyst for water splitting. These theoretical results shine light on utilization of monolayer or few-layer GeAs and SiAs materials for the next-generation 2D electronics and optoelectronics with high performance and satisfactory stability.

  1. Large area modules based on low band gap polymers

    DEFF Research Database (Denmark)

    Bundgaard, Eva; Krebs, Frederik C

    2010-01-01

    The use of three low band gap polymers in large area roll-to-roll coated modules is demonstrated. The polymers were prepared by a Stille cross coupling polymerization and all had a band gap around 1.6 eV. The polymers were first tested in small area organic photovoltaic devices which showed...

  2. Sub-band-gap laser micromachining of lithium niobate

    DEFF Research Database (Denmark)

    Christensen, F. K.; Müllenborn, Matthias

    1995-01-01

    method is reported which enables us to do laser processing of lithium niobate using sub-band-gap photons. Using high scan speeds, moderate power densities, and sub-band-gap photon energies results in volume removal rates in excess of 106µm3/s. This enables fast micromachining of small piezoelectric...

  3. Band-gap and band-edge engineering of multicomponent garnet scintillators from first principles

    Czech Academy of Sciences Publication Activity Database

    Yadav, S.K.; Uberuaga, B.P.; Nikl, Martin; Jiang, C.; Stanek, C.R.

    2015-01-01

    Roč. 4, č. 5 (2015), "054012-1"-"054012-9" ISSN 2331-7019 R&D Projects: GA ČR GAP204/12/0805 Institutional support: RVO:68378271 Keywords : scintillator * electronic band gap structure * garnets * band gap engineering Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 4.061, year: 2015

  4. Suppressing band gap of MoS{sub 2} by the incorporation of four- and eight-membered rings

    Energy Technology Data Exchange (ETDEWEB)

    Zhu, Liyan; Zhang, Tingting, E-mail: ttzhang@hytc.edu.cn [Huaiyin Normal University, School of Physics and Electronic & Electrical Engineering, and Jiangsu Key Laboratory of Modern Measurement Technology and Intelligent Systems (China)

    2015-05-15

    A stable planar allotrope of MoS{sub 2}, formed by introducing four- and eight-membered rings into its hexagonal network (H468), is identified to be a narrow direct-band-gap semiconductor by first principle calculations, which is remarkably different from the large band gap semiconductor of conventional MoS{sub 2} and also the zero band gap allotrope consisting of four- and eight-membered rings (H48) only. The medium-sized direct band gap indicates that H468 would find applications in nanoelectronics and near-infrared optoelectronic devices. Furthermore, the distinctive simulated scanning tunneling microscope images under positive and negative biases might be a unique characteristic for the experimental identification of such an allotrope of MoS{sub 2}.

  5. Designing broad phononic band gaps for in-plane modes

    Science.gov (United States)

    Li, Yang Fan; Meng, Fei; Li, Shuo; Jia, Baohua; Zhou, Shiwei; Huang, Xiaodong

    2018-03-01

    Phononic crystals are known as artificial materials that can manipulate the propagation of elastic waves, and one essential feature of phononic crystals is the existence of forbidden frequency range of traveling waves called band gaps. In this paper, we have proposed an easy way to design phononic crystals with large in-plane band gaps. We demonstrated that the gap between two arbitrarily appointed bands of in-plane mode can be formed by employing a certain number of solid or hollow circular rods embedded in a matrix material. Topology optimization has been applied to find the best material distributions within the primitive unit cell with maximal band gap width. Our results reveal that the centroids of optimized rods coincide with the point positions generated by Lloyd's algorithm, which deepens our understandings on the formation mechanism of phononic in-plane band gaps.

  6. Electronic structure study of wide band gap magnetic semiconductor (La{sub 0.6}Pr{sub 0.4}){sub 0.65}Ca{sub 0.35}MnO{sub 3} nanocrystals in paramagnetic and ferromagnetic phases

    Energy Technology Data Exchange (ETDEWEB)

    Dwivedi, G. D.; Chou, H.; Yang, K. S.; Jhong, D. J.; Chan, W. L. [Department of Physics, National Sun Yat-sen University, Kaohsiung 80424, Taiwan (China); Joshi, Amish G. [CSIR-National Physical Laboratory, Dr. K. S. Krishnan Road, New Delhi 110012 (India); Kumar, Shiv; Ghosh, A. K. [Department of Physics, Banaras Hindu University, Varanasi 221005 (India); Chatterjee, Sandip, E-mail: schatterji.app@iitbhu.ac.in [Department of Physics, Indian Institute of Technology (Banaras Hindu University), Varanasi 221005 (India)

    2016-04-25

    X-ray circular magnetic dichroism (XMCD), X-ray photoemission spectroscopy (XPS), and ultraviolet photoemission spectroscopy (UPS) techniques were used to study the electronic structure of nanocrystalline (La{sub 0.6}Pr{sub 0.4}){sub 0.65}Ca{sub 0.35}MnO{sub 3} near Fermi-level. XMCD results indicate that Mn{sup 3+} and Mn{sup 4+} spins are aligned parallel to each other at 20 K. The low M-H hysteresis curve measured at 5 K confirms ferromagnetic ordering in the (La{sub 0.6}Pr{sub 0.4}){sub 0.65}Ca{sub 0.35}MnO{sub 3} system. The low temperature valence band XPS indicates that coupling between Mn3d and O2p is enhanced and the electronic states near Fermi-level have been suppressed below T{sub C}. The valence band UPS also confirms the suppression of electronic states near Fermi-level below Curie temperature. UPS near Fermi-edge shows that the electronic states are almost absent below 0.5 eV (at 300 K) and 1 eV (at 115 K). This absence clearly demonstrates the existence of a wide band-gap in the system since, for hole-doped semiconductors, the Fermi-level resides just above the valence band maximum.

  7. New technology for the control of narrow-gap semiconductors

    International Nuclear Information System (INIS)

    Antoniou, I.; Bozhevolnov, V.; Melnikov, Yu.; Yafyasov, A.

    2003-01-01

    We present the results of the year work in the frame of the EU ESPRIT Project 28890 NTCONGS 'New technology for the control of narrow-gap semiconductors'. This work has involved both theoretical and experimental study, as well as the development of new specific equipment, towards the creation of a new generation of nanoelectronic devices able to operate at 77 K and even at room temperature

  8. Band Gap Engineering of Titania Systems Purposed for Photocatalytic Activity

    Science.gov (United States)

    Thurston, Cameron

    Ab initio computer aided design drastically increases candidate population for highly specified material discovery and selection. These simulations, carried out through a first-principles computational approach, accurately extrapolate material properties and behavior. Titanium Dioxide (TiO2 ) is one such material that stands to gain a great deal from the use of these simulations. In its anatase form, titania (TiO2 ) has been found to exhibit a band gap nearing 3.2 eV. If titania is to become a viable alternative to other contemporary photoactive materials exhibiting band gaps better suited for the solar spectrum, then the band gap must be subsequently reduced. To lower the energy needed for electronic excitation, both transition metals and non-metals have been extensively researched and are currently viable candidates for the continued reduction of titania's band gap. The introduction of multicomponent atomic doping introduces new energy bands which tend to both reduce the band gap and recombination loss. Ta-N, Nb-N, V-N, Cr-N, Mo-N, and W-N substitutions were studied in titania and subsequent energy and band gap calculations show a favorable band gap reduction in the case of passivated systems.

  9. The Development of Layered Photonic Band Gap Structures Using a Micro-Transfer Molding Technique

    International Nuclear Information System (INIS)

    Kevin Jerome Sutherland

    2001-01-01

    Photonic band gap (PBG) crystals are periodic dielectric structures that manipulate electromagnetic radiation in a manner similar to semiconductor devices manipulating electrons. Whereas a semiconductor material exhibits an electronic band gap in which electrons cannot exist, similarly, a photonic crystal containing a photonic band gap does not allow the propagation of specific frequencies of electromagnetic radiation. This phenomenon results from the destructive Bragg diffraction interference that a wave propagating at a specific frequency will experience because of the periodic change in dielectric permitivity. This gives rise to a variety of optical applications for improving the efficiency and effectiveness of opto-electronic devices. These applications are reviewed later. Several methods are currently used to fabricate photonic crystals, which are also discussed in detail. This research involves a layer-by-layer micro-transfer molding ((mu)TM) and stacking method to create three-dimensional FCC structures of epoxy or titania. The structures, once reduced significantly in size can be infiltrated with an organic gain media and stacked on a semiconductor to improve the efficiency of an electronically pumped light-emitting diode. Photonic band gap structures have been proven to effectively create a band gap for certain frequencies of electro-magnetic radiation in the microwave and near-infrared ranges. The objective of this research project was originally two-fold: to fabricate a three dimensional (3-D) structure of a size scaled to prohibit electromagnetic propagation within the visible wavelength range, and then to characterize that structure using laser dye emission spectra. As a master mold has not yet been developed for the micro transfer molding technique in the visible range, the research was limited to scaling down the length scale as much as possible with the current available technology and characterizing these structures with other methods

  10. The Development of Layered Photonic Band Gap Structures Using a Micro-Transfer Molding Technique

    Energy Technology Data Exchange (ETDEWEB)

    Sutherland, Kevin Jerome [Iowa State Univ., Ames, IA (United States)

    2001-01-01

    Photonic band gap (PBG) crystals are periodic dielectric structures that manipulate electromagnetic radiation in a manner similar to semiconductor devices manipulating electrons. Whereas a semiconductor material exhibits an electronic band gap in which electrons cannot exist, similarly, a photonic crystal containing a photonic band gap does not allow the propagation of specific frequencies of electromagnetic radiation. This phenomenon results from the destructive Bragg diffraction interference that a wave propagating at a specific frequency will experience because of the periodic change in dielectric permitivity. This gives rise to a variety of optical applications for improving the efficiency and effectiveness of opto-electronic devices. These applications are reviewed later. Several methods are currently used to fabricate photonic crystals, which are also discussed in detail. This research involves a layer-by-layer micro-transfer molding ({mu}TM) and stacking method to create three-dimensional FCC structures of epoxy or titania. The structures, once reduced significantly in size can be infiltrated with an organic gain media and stacked on a semiconductor to improve the efficiency of an electronically pumped light-emitting diode. Photonic band gap structures have been proven to effectively create a band gap for certain frequencies of electro-magnetic radiation in the microwave and near-infrared ranges. The objective of this research project was originally two-fold: to fabricate a three dimensional (3-D) structure of a size scaled to prohibit electromagnetic propagation within the visible wavelength range, and then to characterize that structure using laser dye emission spectra. As a master mold has not yet been developed for the micro transfer molding technique in the visible range, the research was limited to scaling down the length scale as much as possible with the current available technology and characterizing these structures with other methods.

  11. Band gaps from the Tran-Blaha modified Becke-Johnson approach: A systematic investigation

    Science.gov (United States)

    Jiang, Hong

    2013-04-01

    The semi-local Becke-Johnson (BJ) exchange-correlation potential and its modified form proposed by Tran and Blaha (TB-mBJ) have attracted a lot of interest recently because of the surprisingly accurate band gaps they can deliver for many semiconductors and insulators. In this work, we have investigated the performance of the TB-mBJ potential for the description of electronic band structures in a comprehensive set of semiconductors and insulators. We point out that a perturbative use of the TB-mBJ potential can give overall better results. By investigating a set of IIB-VI and III-V semiconductors, we point out that although the TB-mBJ approach can describe the band gap of these materials quite well, the binding energies of semi-core d-states in these materials deviate strongly from experiment. The difficulty of the TB-mBJ potential to describe the localized states is likely the cause for the fact that the electronic band structures of Cu2O and La2O3 are still poorly described. Based on these observations, we propose to combine the TB-mBJ approach with the Hubbard U correction for localized d/f states, which is able to provide overall good descriptions for both the band gaps and semi-core states binding energies. We further apply the approach to calculate the band gaps of a set of Ti(IV)-oxides, many of which have complicated structures so that the more advanced methods like GW are expensive to treat directly. An overall good agreement with experiment is obtained, which is remarkable considering its little computational efforts compared to GW.

  12. Wide-gap layered oxychalcogenide semiconductors: Materials, electronic structures and optoelectronic properties

    International Nuclear Information System (INIS)

    Ueda, Kazushige; Hiramatsu, Hidenori; Hirano, Masahiro; Kamiya, Toshio; Hosono, Hideo

    2006-01-01

    Applying the concept of materials design for transparent conductive oxides to layered oxychalcogenides, several p-type and n-type layered oxychalcogenides were proposed as wide-gap semiconductors and their basic optical and electrical properties were examined. The layered oxychalcogenides are composed of ionic oxide layers and covalent chalcogenide layers, which bring wide-gap and conductive properties to these materials, respectively. The electronic structures of the materials were examined by normal/inverse photoemission spectroscopy and energy band calculations. The results of the examinations suggested that these materials possess unique features more than simple wide-gap semiconductors. Namely, the layered oxychalcogenides are considered to be extremely thin quantum wells composed of the oxide and chalcogenide layers or 2D chalcogenide crystals/molecules embedded in an oxide matrix. Observation of step-like absorption edges, large band gap energy and large exciton binding energy demonstrated these features originating from 2D density of states and quantum size effects in these layered materials

  13. Transport Gap and exciton binding energy determination in organic semiconductors

    Energy Technology Data Exchange (ETDEWEB)

    Krause, Stefan; Schoell, Achim; Reinert, Friedrich; Umbach, Eberhard [University of Wuerzburg (Germany). Experimental Physics II; Casu, Benedetta [Inst. f. Physik. u. Theor. Chemie, Tuebingen (Germany)

    2008-07-01

    The transport gap of an organic semiconductor is defined as the energy difference between the HOMO and LUMO levels in the presence of a hole or electron, respectively, after relaxation has occurred. Its knowledge is mandatory for the optimisation of electronic devices based on these materials. UV photoelectron spectroscopy (UPS) and inverse photoelectron spectroscopy (IPES) are routinely applied to measure these molecular levels. However, the precise determination of the transport gap on the basis of the respective data is not an easy task. It involves fundamental questions about the properties of organic molecules and their condensates, about their reaction on the experimental probe, and on the evaluation of the spectroscopic data. In particular electronic relaxation processes, which occur on the time scale of the photo excitation, have to be considered adequately. We determined the transport gap for the organic semiconductors PTCDA, Alq3, DIP, CuPc, and PBI-H4. After careful data analysis and comparison to the respective values for the optical gap we obtain values for the exciton binding energies between 0.1-0.5 eV. This is considerably smaller than commonly believed and indicates a significant delocalisation of the excitonic charge over various molecular units.

  14. Transition-metal impurities in semiconductors and heterojunction band lineups

    Science.gov (United States)

    Langer, Jerzy M.; Delerue, C.; Lannoo, M.; Heinrich, Helmut

    1988-10-01

    The validity of a recent proposal that transition-metal impurity levels in semiconductors may serve as a reference in band alignment in semiconductor heterojunctions is positively verified by using the most recent data on band offsets in the following lattice-matched heterojunctions: Ga1-xAlxAs/GaAs, In1-xGaxAsyP1-y/InP, In1-xGaxP/GaAs, and Cd1-xHgxTe/CdTe. The alignment procedure is justified theoretically by showing that transition-metal energy levels are effectively pinned to the average dangling-bond energy level, which serves as the reference level for the heterojunction band alignment. Experimental and theoretical arguments showing that an increasingly popular notion on transition-metal energy-level pinning to the vacuum level is unjustified and must be abandoned in favor of the internal-reference rule proposed recently [J. M. Langer and H. Heinrich, Phys. Rev. Lett. 55, 1414 (1985)] are presented.

  15. Validity of the concept of band edge in organic semiconductors

    Science.gov (United States)

    Horowitz, Gilles

    2015-09-01

    Because most organic semiconductors are disordered, the more appropriate function to describe their density of states (DOS) is the Gaussian distribution. A striking difference between the Gaussian DOS and the parabolic DOS found in conventional inorganic semiconductors is the fact that it does not allow for a simple and straightforward definition of the band edge. The most usual way found in the literature to define the band edge of a Gaussian DOS consists of extrapolating the tangent to the inflection point of the Gaussian curve. The aim of this paper is to discuss the validity of such a way of conduct. An analysis of data found in the literature shows that the width of the Gaussian distribution is significantly larger than what usually retained in transport models. It is also shown that the validity of the usual definition for the band edge is questioned by the fact that the density of charge carriers behave as a degenerate distribution, even at relatively low doping levels.

  16. Band gap effects of hexagonal boron nitride using oxygen plasma

    Energy Technology Data Exchange (ETDEWEB)

    Sevak Singh, Ram; Leong Chow, Wai [School of Electrical and Electronic Engineering, Nanyang Technological University, 50 Nanyang Avenue, Singapore 639798 (Singapore); Yingjie Tay, Roland [School of Electrical and Electronic Engineering, Nanyang Technological University, 50 Nanyang Avenue, Singapore 639798 (Singapore); Temasek Laboratories-NTU, 50 Nanyang Avenue, Singapore 639798 (Singapore); Hon Tsang, Siu [Temasek Laboratories-NTU, 50 Nanyang Avenue, Singapore 639798 (Singapore); Mallick, Govind [Temasek Laboratories-NTU, 50 Nanyang Avenue, Singapore 639798 (Singapore); Weapons and Materials Research Directorate, U.S. Army Research Laboratory, Aberdeen Proving Ground, Maryland 21005 (United States); Tong Teo, Edwin Hang, E-mail: htteo@ntu.edu.sg [School of Electrical and Electronic Engineering, Nanyang Technological University, 50 Nanyang Avenue, Singapore 639798 (Singapore); School of Materials Science and Engineering, Nanyang Technological University, 50 Nanyang Avenue, Singapore 639798 (Singapore)

    2014-04-21

    Tuning of band gap of hexagonal boron nitride (h-BN) has been a challenging problem due to its inherent chemical stability and inertness. In this work, we report the changes in band gaps in a few layers of chemical vapor deposition processed as-grown h-BN using a simple oxygen plasma treatment. Optical absorption spectra show a trend of band gap narrowing monotonically from 6 eV of pristine h-BN to 4.31 eV when exposed to oxygen plasma for 12 s. The narrowing of band gap causes the reduction in electrical resistance by ∼100 fold. The x-ray photoelectron spectroscopy results of plasma treated hexagonal boron nitride surface show the predominant doping of oxygen for the nitrogen vacancy. Energy sub-band formations inside the band gap of h-BN, due to the incorporation of oxygen dopants, cause a red shift in absorption edge corresponding to the band gap narrowing.

  17. Band gap effects of hexagonal boron nitride using oxygen plasma

    International Nuclear Information System (INIS)

    Sevak Singh, Ram; Leong Chow, Wai; Yingjie Tay, Roland; Hon Tsang, Siu; Mallick, Govind; Tong Teo, Edwin Hang

    2014-01-01

    Tuning of band gap of hexagonal boron nitride (h-BN) has been a challenging problem due to its inherent chemical stability and inertness. In this work, we report the changes in band gaps in a few layers of chemical vapor deposition processed as-grown h-BN using a simple oxygen plasma treatment. Optical absorption spectra show a trend of band gap narrowing monotonically from 6 eV of pristine h-BN to 4.31 eV when exposed to oxygen plasma for 12 s. The narrowing of band gap causes the reduction in electrical resistance by ∼100 fold. The x-ray photoelectron spectroscopy results of plasma treated hexagonal boron nitride surface show the predominant doping of oxygen for the nitrogen vacancy. Energy sub-band formations inside the band gap of h-BN, due to the incorporation of oxygen dopants, cause a red shift in absorption edge corresponding to the band gap narrowing

  18. Photoemission study of the temperature-dependent energy-gap formation in the Kondo semiconductor CeRhAs

    International Nuclear Information System (INIS)

    Shimada, K.; Arita, M.; Takeda, Y.; Namatame, H.; Taniguchi, M.; Higashiguchi, M.; Oguchi, T.; Sasakawa, T.; Suemitsu, T.; Takabatake, T.

    2004-01-01

    Full text: The orthorhombic CeRhAs, known as a Kondo semiconductor, has attracted much interest for its unusual energy-gap formation associated with the successive 1st order phase transitions. In order to elucidate the mechanism of the energy- gap formation, we have done high-resolution temperature-dependent photoemission spectroscopy on the undulator beamlines of a compact electron-storage ring, HiSOR, at Hiroshima University. We have observed directly the energy-gap formation in the Ce 4f states and in the conduction bands. Comparing with the isostructural Kondo semimetal CeRhSb, we discuss the energy gap formation in CeRhAs

  19. Temperature dependence of the fundamental band gap parameters ...

    Indian Academy of Sciences (India)

    the energy and broadening of the fundamental band gap have been evaluated using various models including the ... other crucial parameters including the operating temperatures of these devices. ... refrigeration system (Air Product Displex).

  20. Antenna Gain Enhancement Using a Photonic Band Gap Reflector

    National Research Council Canada - National Science Library

    Schloer, Karl

    1999-01-01

    Scientists have long known that periodic structures can filter electromagnetic (EM) waves. In the last decade, extension of one- and two-dimensionally periodic structures into a third periodic dimension has produced photonic band gap...

  1. Modelling and design of complete photonic band gaps in two ...

    Indian Academy of Sciences (India)

    Photonic crystal; complete photonic band gap; plane-wave expansion method. ... lies in the possibility of the substantial control of the radiation field by means of ... research. To prevent the propagation of the waves, whatever its direction is, the.

  2. Photonic band gap engineering in 2D photonic crystals

    Indian Academy of Sciences (India)

    Department of Applied Physics, Delhi College of Engineering, Faculty of Technology. (University of ... Photonic crystal; photonic band gap; plane-wave expansion method. PACS Nos 71.20 .... Numerical analysis and results. To obtain the ...

  3. Energy bands and gaps near an impurity

    Czech Academy of Sciences Publication Activity Database

    Mihóková, Eva; Schulman, L. S.

    2016-01-01

    Roč. 380, č. 41 (2016), s. 3430-3433 ISSN 0375-9601 R&D Projects: GA ČR GA13-09876S Institutional support: RVO:68378271 Keywords : crystal structure * impurity * modeling * energy bands Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.772, year: 2016

  4. Optimum design of band-gap beam structures

    DEFF Research Database (Denmark)

    Olhoff, Niels; Niu, Bin; Cheng, Gengdong

    2012-01-01

    The design of band-gap structures receives increasing attention for many applications in mitigation of undesirable vibration and noise emission levels. A band-gap structure usually consists of a periodic distribution of elastic materials or segments, where the propagation of waves is impeded...... or significantly suppressed for a range of external excitation frequencies. Maximization of the band-gap is therefore an obvious objective for optimum design. This problem is sometimes formulated by optimizing a parameterized design model which assumes multiple periodicity in the design. However, it is shown...... in the present paper that such an a priori assumption is not necessary since, in general, just the maximization of the gap between two consecutive natural frequencies leads to significant design periodicity. The aim of this paper is to maximize frequency gaps by shape optimization of transversely vibrating...

  5. Maximizing the Optical Band Gap in 2D Photonic Crystals

    DEFF Research Database (Denmark)

    Hougaard, Kristian G.; Sigmund, Ole

    Topology optimization is used to find the 2D photonic crystal designs with the largest relative photonic band gaps. Starting points for the topology optimization are found with an exhaustive binary search on a low resolution grid.......Topology optimization is used to find the 2D photonic crystal designs with the largest relative photonic band gaps. Starting points for the topology optimization are found with an exhaustive binary search on a low resolution grid....

  6. Optimized dipole antennas on photonic band gap crystals

    International Nuclear Information System (INIS)

    Cheng, S.D.; Biswas, R.; Ozbay, E.; McCalmont, S.; Tuttle, G.; Ho, K.

    1995-01-01

    Photonic band gap crystals have been used as a perfectly reflecting substrate for planar dipole antennas in the 12--15 GHz regime. The position, orientation, and driving frequency of the dipole antenna on the photonic band gap crystal surface, have been optimized for antenna performance and directionality. Virtually no radiated power is lost to the photonic crystal resulting in gains and radiation efficiencies larger than antennas on other conventional dielectric substrates. copyright 1995 American Institute of Physics

  7. Band Gap Properties of Magnetoelectroelastic Grid Structures with Initial Stress

    International Nuclear Information System (INIS)

    Wang Yi-Ze; Li Feng-Ming

    2012-01-01

    The propagation of elastic waves in magnetoelectroelastic grid structures is studied. Band gap properties are presented and the effects of the magnetoelectroelastic coupling and initial stress are considered. Numerical calculations are performed using the plane-wave expansion method. The results show that the band gap width can be tuned by the initial stress. It is hoped that our results will be helpful for designing acoustic filters with magnetoelectroelastic materials and grid structures

  8. Strain- and electric field-induced band gap modulation in nitride nanomembranes

    International Nuclear Information System (INIS)

    Amorim, Rodrigo G; Zhong Xiaoliang; Mukhopadhyay, Saikat; Pandey, Ravindra; Rocha, Alexandre R; Karna, Shashi P

    2013-01-01

    The hexagonal nanomembranes of the group III-nitrides are a subject of interest due to their novel technological applications. In this paper, we investigate the strain- and electric field-induced modulation of their band gaps in the framework of density functional theory. For AlN, the field-dependent modulation of the bandgap is found to be significant whereas the strain-induced semiconductor-metal transition is predicted for GaN. A relatively flat conduction band in AlN and GaN nanomembranes leads to an enhancement of their electronic mobility compared to that of their bulk counterparts. (paper)

  9. Role of the Band Gap for the Interaction Energy of Coadsorbed Fragments

    DEFF Research Database (Denmark)

    Castelli, Ivano Eligio; Man, Isabela-Costinela; Soriga, Stefan-Gabriel

    2017-01-01

    on semiconductors. We propose here a correlation between the cooperative interaction energy, i.e., the energy difference between the adsorption energies of coadsorbed electron donor–acceptor pair and isolated fragments and the band gap of the clean oxide surface. We demonstrate this effect for a number of oxides...... and donor–acceptor pairs and explain it with the shift in the Fermi level before and after the adsorption. The conclusion is that the adsorption of acceptor–donor pairs is considerably more favorable compared to unpaired fragments,and this energy difference is approximately equal to the value of the band...

  10. Tunneling emission of electrons from semiconductors' valence bands in high electric fields

    International Nuclear Information System (INIS)

    Kalganov, V. D.; Mileshkina, N. V.; Ostroumova, E. V.

    2006-01-01

    Tunneling emission currents of electrons from semiconductors to vacuum (needle-shaped GaAs photodetectors) and to a metal (silicon metal-insulator-semiconductor diodes with a tunneling-transparent insulator layer) are studied in high and ultrahigh electric fields. It is shown that, in semiconductors with the n-type conductivity, the major contribution to the emission current is made by the tunneling emission of electrons from the valence band of the semiconductor, rather than from the conduction band

  11. Anomalous electromagnetically induced transparency in photonic-band-gap materials

    International Nuclear Information System (INIS)

    Singh, Mahi R.

    2004-01-01

    The phenomenon of electromagnetically induced transparency has been studied when a four-level atom is located in a photonic band gap material. Quantum interference is introduced by driving the two upper levels of the atom with a strong pump laser field. The top level and one of the ground levels are coupled by a weak probe laser field and absorption takes place between these two states. The susceptibility due to the absorption for this transition has been calculated by using the master equation method in linear response theory. Numerical simulations are performed for the real and imaginary parts of the susceptibility for a photonic band gap material whose gap-midgap ratio is 21%. It is found that when resonance frequencies lie within the band, the medium becomes transparent under the action of the strong pump laser field. More interesting results are found when one of the resonance frequencies lies at the band edge and within the band gap. When the resonance frequency lies at the band edge, the medium becomes nontransparent even under a strong pump laser field. On the other hand, when the resonance frequency lies within the band gap, the medium becomes transparent even under a weak pump laser field. In summary, we found that the medium can be transformed from the transparent state to the nontransparent state just by changing the location of the resonance frequency. We call these two effects anomalous electromagnetically induced transparency

  12. Physical properties and analytical models of band-to-band tunneling in low-bandgap semiconductors

    International Nuclear Information System (INIS)

    Shih, Chun-Hsing; Dang Chien, Nguyen

    2014-01-01

    Low-bandgap semiconductors, such as InAs and InSb, are widely considered to be ideal for use in tunnel field-effect transistors to ensure sufficient on-current boosting at low voltages. This work elucidates the physical and mathematical considerations of applying conventional band-to-band tunneling models in low-bandgap semiconductors, and presents a new analytical alternative for practical use. The high-bandgap tunneling generates most at maximum field region with shortest tunnel path, whereas the low-bandgap generations occur dispersedly because of narrow tunnel barrier. The local electrical field associated with tunneling-electron numbers dominates in low-bandgap materials. This work proposes decoupled electric-field terms in the pre-exponential factor and exponential function of generation-rate expressions. Without fitting, the analytical results and approximated forms exhibit great agreements with the sophisticated forms both in high- and low-bandgap semiconductors. Neither nonlocal nor local field is appropriate to be used in numerical simulations for predicting the tunneling generations in a variety of low- and high-bandgap semiconductors

  13. Madelung and Hubbard interactions in polaron band model of doped organic semiconductors

    Science.gov (United States)

    Png, Rui-Qi; Ang, Mervin C.Y.; Teo, Meng-How; Choo, Kim-Kian; Tang, Cindy Guanyu; Belaineh, Dagmawi; Chua, Lay-Lay; Ho, Peter K.H.

    2016-01-01

    The standard polaron band model of doped organic semiconductors predicts that density-of-states shift into the π–π* gap to give a partially filled polaron band that pins the Fermi level. This picture neglects both Madelung and Hubbard interactions. Here we show using ultrahigh workfunction hole-doped model triarylamine–fluorene copolymers that Hubbard interaction strongly splits the singly-occupied molecular orbital from its empty counterpart, while Madelung (Coulomb) interactions with counter-anions and other carriers markedly shift energies of the frontier orbitals. These interactions lower the singly-occupied molecular orbital band below the valence band edge and give rise to an empty low-lying counterpart band. The Fermi level, and hence workfunction, is determined by conjunction of the bottom edge of this empty band and the top edge of the valence band. Calculations are consistent with the observed Fermi-level downshift with counter-anion size and the observed dependence of workfunction on doping level in the strongly doped regime. PMID:27582355

  14. Conduction bands and invariant energy gaps in alkali bromides

    NARCIS (Netherlands)

    Boer, P.K. de; Groot, R.A. de

    1998-01-01

    Electronic structure calculations of the alkali bromides LiBr, NaBr, KBr, RbBr and CsBr are reported. It is shown that the conduction band has primarily bromine character. The size of the band gaps of bromides and alkali halides in general is reinterpreted.

  15. Relativistic band gaps in one-dimensional disordered systems

    International Nuclear Information System (INIS)

    Clerk, G.J.; McKellar, B.H.J.

    1992-01-01

    Conditions for the existence of band gaps in a one-dimensional disordered array of δ-function potentials possessing short range order are developed in a relativistic framework. Both Lorentz vector and scalar type potentials are treated. The relationship between the energy gaps and the transmission properties of the array are also discussed. 20 refs., 2 figs

  16. Cation substitution induced blue-shift of optical band gap

    Indian Academy of Sciences (India)

    Cation substitution induced blue-shift of optical band gap in nanocrystalline Zn ( 1 − x ) Ca x O thin films deposited by sol–gel dip coating technique ... thin films giving 13.03% enhancement in theenergy gap value due to the electronic perturbation caused by cation substitution as well as deterioration in crystallinity.

  17. Thermal evolution of the band edges of 6H-SiC: X-ray methods compared to the optical band gap

    International Nuclear Information System (INIS)

    Miedema, P.S.; Beye, M.; Könnecke, R.; Schiwietz, G.; Föhlisch, A.

    2014-01-01

    Highlights: • Conduction band minima (CBM) of 6H-SiC are estimated with Si 2p XAS. • Valence band maxima (VBM) of 6H-SiC are estimated with non-resonant Si 2p XES. • Temperature-dependent VBM and CBM of 6H-SiC show asymmetric band gap closing. • XAS, XES and RIXS band gap estimates are compared with the optical band gap. • XAS + XES versus optical band gap provides core-excitonic screening energies. - Abstract: The band gap of semiconductors like silicon and silicon carbide (SiC) is the key for their device properties. In this research, the band gap of 6H-SiC and its temperature dependence were analyzed with silicon 2p X-ray absorption spectroscopy (XAS), X-ray emission spectroscopy (XES) and resonant inelastic X-ray scattering (RIXS) allowing for a separate analysis of the conduction-band minimum (CBM) and valence-band maximum (VBM) components of the band gap. The temperature-dependent asymmetric band gap shrinking of 6H-SiC was determined with a valence-band slope of +2.45 × 10 −4 eV/K and a conduction-band slope of −1.334 × 10 −4 eV/K. The apparent asymmetry, e.g., that two thirds of the band-gap shrinking with increasing temperature is due to the VBM evolution in 6H-SiC, is similar to the asymmetry obtained for pure silicon before. The overall band gap temperature-dependence determined with XAS and non-resonant XES is compared to temperature-dependent optical studies. The core-excitonic binding energy appearing in the Si 2p XAS is extracted as the main difference. In addition, the energy loss of the onset of the first band in RIXS yields to values similar to the optical band gap over the tested temperature range

  18. Modeling direct band-to-band tunneling: From bulk to quantum-confined semiconductor devices

    Science.gov (United States)

    Carrillo-Nuñez, H.; Ziegler, A.; Luisier, M.; Schenk, A.

    2015-06-01

    A rigorous framework to study direct band-to-band tunneling (BTBT) in homo- and hetero-junction semiconductor nanodevices is introduced. An interaction Hamiltonian coupling conduction and valence bands (CVBs) is derived using a multiband envelope method. A general form of the BTBT probability is then obtained from the linear response to the "CVBs interaction" that drives the system out of equilibrium. Simple expressions in terms of the one-electron spectral function are developed to compute the BTBT current in two- and three-dimensional semiconductor structures. Additionally, a two-band envelope equation based on the Flietner model of imaginary dispersion is proposed for the same purpose. In order to characterize their accuracy and differences, both approaches are compared with full-band, atomistic quantum transport simulations of Ge, InAs, and InAs-Si Esaki diodes. As another numerical application, the BTBT current in InAs-Si nanowire tunnel field-effect transistors is computed. It is found that both approaches agree with high accuracy. The first one is considerably easier to conceive and could be implemented straightforwardly in existing quantum transport tools based on the effective mass approximation to account for BTBT in nanodevices.

  19. Modeling direct band-to-band tunneling: From bulk to quantum-confined semiconductor devices

    International Nuclear Information System (INIS)

    Carrillo-Nuñez, H.; Ziegler, A.; Luisier, M.; Schenk, A.

    2015-01-01

    A rigorous framework to study direct band-to-band tunneling (BTBT) in homo- and hetero-junction semiconductor nanodevices is introduced. An interaction Hamiltonian coupling conduction and valence bands (CVBs) is derived using a multiband envelope method. A general form of the BTBT probability is then obtained from the linear response to the “CVBs interaction” that drives the system out of equilibrium. Simple expressions in terms of the one-electron spectral function are developed to compute the BTBT current in two- and three-dimensional semiconductor structures. Additionally, a two-band envelope equation based on the Flietner model of imaginary dispersion is proposed for the same purpose. In order to characterize their accuracy and differences, both approaches are compared with full-band, atomistic quantum transport simulations of Ge, InAs, and InAs-Si Esaki diodes. As another numerical application, the BTBT current in InAs-Si nanowire tunnel field-effect transistors is computed. It is found that both approaches agree with high accuracy. The first one is considerably easier to conceive and could be implemented straightforwardly in existing quantum transport tools based on the effective mass approximation to account for BTBT in nanodevices

  20. Modeling direct band-to-band tunneling: From bulk to quantum-confined semiconductor devices

    Energy Technology Data Exchange (ETDEWEB)

    Carrillo-Nuñez, H.; Ziegler, A.; Luisier, M.; Schenk, A. [Integrated Systems Laboratory ETH Zürich, Gloriastrasse 35, 8092 Zürich (Switzerland)

    2015-06-21

    A rigorous framework to study direct band-to-band tunneling (BTBT) in homo- and hetero-junction semiconductor nanodevices is introduced. An interaction Hamiltonian coupling conduction and valence bands (CVBs) is derived using a multiband envelope method. A general form of the BTBT probability is then obtained from the linear response to the “CVBs interaction” that drives the system out of equilibrium. Simple expressions in terms of the one-electron spectral function are developed to compute the BTBT current in two- and three-dimensional semiconductor structures. Additionally, a two-band envelope equation based on the Flietner model of imaginary dispersion is proposed for the same purpose. In order to characterize their accuracy and differences, both approaches are compared with full-band, atomistic quantum transport simulations of Ge, InAs, and InAs-Si Esaki diodes. As another numerical application, the BTBT current in InAs-Si nanowire tunnel field-effect transistors is computed. It is found that both approaches agree with high accuracy. The first one is considerably easier to conceive and could be implemented straightforwardly in existing quantum transport tools based on the effective mass approximation to account for BTBT in nanodevices.

  1. Band Gap Optimization Design of Photonic Crystals Material

    Science.gov (United States)

    Yu, Y.; Yu, B.; Gao, X.

    2017-12-01

    The photonic crystal has a fundamental characteristic - photonic band gap, which can prevent light to spread in the crystals. This paper studies the width variation of band gaps of two-dimension square lattice photonic crystals by changing the geometrical shape of the unit cells’ inner medium column. Using the finite element method, we conduct numerical experiments on MATLAB 2012a and COMSOL 3.5. By shortening the radius in vertical axis and rotating the medium column, we design a new unit cell, with a 0.3*3.85e-7 vertical radius and a 15 degree deviation to the horizontal axis. The new cell has a gap 1.51 percent wider than the circle medium structure in TE gap and creates a 0.0124 wide TM gap. Besides, the experiment shows the first TM gap is partially overlapped by the second TE gap in gap pictures. This is helpful to format the absolute photonic band gaps and provides favorable theoretical basis for designing photonic communication material.

  2. Correlation of Photocatalytic Activity with Band Structure of Low-dimensional Semiconductor Nanostructures

    Science.gov (United States)

    Meng, Fanke

    Photocatalytic hydrogen generation by water splitting is a promising technique to produce clean and renewable solar fuel. The development of effective semiconductor photocatalysts to obtain efficient photocatalytic activity is the key objective. However, two critical reasons prevent wide applications of semiconductor photocatalysts: low light usage efficiency and high rates of charge recombination. In this dissertation, several low-dimensional semiconductors were synthesized with hydrothermal, hydrolysis, and chemical impregnation methods. The band structures of the low-dimensional semiconductor materials were engineered to overcome the above mentioned two shortcomings. In addition, the correlation between the photocatalytic activity of the low-dimensional semiconductor materials and their band structures were studied. First, we studied the effect of oxygen vacancies on the photocatalytic activity of one-dimensional anatase TiO2 nanobelts. Given that the oxygen vacancy plays a significant role in band structure and photocatalytic performance of semiconductors, oxygen vacancies were introduced into the anatase TiO2 nanobelts during reduction in H2 at high temperature. The oxygen vacancies of the TiO2 nanobelts boosted visible-light-responsive photocatalytic activity but weakened ultraviolet-light-responsive photocatalytic activity. As oxygen vacancies are commonly introduced by dopants, these results give insight into why doping is not always beneficial to the overall photocatalytic performance despite increases in absorption. Second, we improved the photocatalytic performance of two-dimensional lanthanum titanate (La2Ti2 O7) nanosheets, which are widely studied as an efficient photocatalyst due to the unique layered crystal structure. Nitrogen was doped into the La2Ti2O7 nanosheets and then Pt nanoparticles were loaded onto the La2Ti2O7 nanosheets. Doping nitrogen narrowed the band gap of the La2Ti 2O7 nanosheets by introducing a continuum of states by the valence

  3. Effect of disorder on photonic band gaps

    International Nuclear Information System (INIS)

    Sigalas, M.M.; Soukoulis, C.M.; Chan, C.T.; Biswas, R.; Ho, K.M.

    1999-01-01

    We study the transmission of electromagnetic waves propagating in three-dimensional disordered photonic crystals that are periodic on the average with a diamond symmetry. The transmission has been calculated using the transfer matrix method. We study two different geometries for the scatterers: spheres and rods connecting nearest neighbors. We find that the gaps of the periodic structure survive to a higher amount of disorder in the rods close-quote case than in the spheres close-quote case. We argue that this is due to the connectivity of the rod structure that exists for any amount of disorder. copyright 1999 The American Physical Society

  4. Band gap engineering for graphene by using Na+ ions

    International Nuclear Information System (INIS)

    Sung, S. J.; Lee, P. R.; Kim, J. G.; Ryu, M. T.; Park, H. M.; Chung, J. W.

    2014-01-01

    Despite the noble electronic properties of graphene, its industrial application has been hindered mainly by the absence of a stable means of producing a band gap at the Dirac point (DP). We report a new route to open a band gap (E g ) at DP in a controlled way by depositing positively charged Na + ions on single layer graphene formed on 6H-SiC(0001) surface. The doping of low energy Na + ions is found to deplete the π* band of graphene above the DP, and simultaneously shift the DP downward away from Fermi energy indicating the opening of E g . The band gap increases with increasing Na + coverage with a maximum E g ≥0.70 eV. Our core-level data, C 1s, Na 2p, and Si 2p, consistently suggest that Na + ions do not intercalate through graphene, but produce a significant charge asymmetry among the carbon atoms of graphene to cause the opening of a band gap. We thus provide a reliable way of producing and tuning the band gap of graphene by using Na + ions, which may play a vital role in utilizing graphene in future nano-electronic devices.

  5. Designing Phononic Crystals with Wide and Robust Band Gaps

    Science.gov (United States)

    Jia, Zian; Chen, Yanyu; Yang, Haoxiang; Wang, Lifeng

    2018-04-01

    Phononic crystals (PnCs) engineered to manipulate and control the propagation of mechanical waves have enabled the design of a range of novel devices, such as waveguides, frequency modulators, and acoustic cloaks, for which wide and robust phononic band gaps are highly preferable. While numerous PnCs have been designed in recent decades, to the best of our knowledge, PnCs that possess simultaneous wide and robust band gaps (to randomness and deformations) have not yet been reported. Here, we demonstrate that by combining the band-gap formation mechanisms of Bragg scattering and local resonances (the latter one is dominating), PnCs with wide and robust phononic band gaps can be established. The robustness of the phononic band gaps are then discussed from two aspects: robustness to geometric randomness (manufacture defects) and robustness to deformations (mechanical stimuli). Analytical formulations further predict the optimal design parameters, and an uncertainty analysis quantifies the randomness effect of each designing parameter. Moreover, we show that the deformation robustness originates from a local resonance-dominant mechanism together with the suppression of structural instability. Importantly, the proposed PnCs require only a small number of layers of elements (three unit cells) to obtain broad, robust, and strong attenuation bands, which offer great potential in designing flexible and deformable phononic devices.

  6. Designing Phononic Crystals with Wide and Robust Band Gaps

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Yanyu [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Jia, Zian [State University of New York at Stony Brook; Yang, Haoxiang [State University of New York at Stony Brook; Wang, Lifeng [State University of New York at Stony Brook

    2018-04-16

    Phononic crystals (PnCs) engineered to manipulate and control the propagation of mechanical waves have enabled the design of a range of novel devices, such as waveguides, frequency modulators, and acoustic cloaks, for which wide and robust phononic band gaps are highly preferable. While numerous PnCs have been designed in recent decades, to the best of our knowledge, PnCs that possess simultaneous wide and robust band gaps (to randomness and deformations) have not yet been reported. Here, we demonstrate that by combining the band-gap formation mechanisms of Bragg scattering and local resonances (the latter one is dominating), PnCs with wide and robust phononic band gaps can be established. The robustness of the phononic band gaps are then discussed from two aspects: robustness to geometric randomness (manufacture defects) and robustness to deformations (mechanical stimuli). Analytical formulations further predict the optimal design parameters, and an uncertainty analysis quantifies the randomness effect of each designing parameter. Moreover, we show that the deformation robustness originates from a local resonance-dominant mechanism together with the suppression of structural instability. Importantly, the proposed PnCs require only a small number of layers of elements (three unit cells) to obtain broad, robust, and strong attenuation bands, which offer great potential in designing flexible and deformable phononic devices.

  7. Band gap engineering strategy via polarization rotation in perovskite ferroelectrics

    International Nuclear Information System (INIS)

    Wang, Fenggong; Grinberg, Ilya; Rappe, Andrew M.

    2014-01-01

    We propose a strategy to engineer the band gaps of perovskite oxide ferroelectrics, supported by first principles calculations. We find that the band gaps of perovskites can be substantially reduced by as much as 1.2 eV through local rhombohedral-to-tetragonal structural transition. Furthermore, the strong polarization of the rhombohedral perovskite is largely preserved by its tetragonal counterpart. The B-cation off-center displacements and the resulting enhancement of the antibonding character in the conduction band give rise to the wider band gaps of the rhombohedral perovskites. The correlation between the structure, polarization orientation, and electronic structure lays a good foundation for understanding the physics of more complex perovskite solid solutions and provides a route for the design of photovoltaic perovskite ferroelectrics

  8. Origin and role of gap states in organic semiconductor studied by UPS: as the nature of organic molecular crystals

    Science.gov (United States)

    Yang, Jin-Peng; Bussolotti, Fabio; Kera, Satoshi; Ueno, Nobuo

    2017-10-01

    This article reviews experimental studies on ‘bridging electronic structure and charge transport property of organic semiconductors’ performed using ultraviolet photoelectron spectroscopy (UPS) and related methods mainly in Chiba University, Japan, in particular on the investigation of the origin and the role of electronic states existing in the highest occupied molecular orbital band-lowest unoccupied molecular orbital band (HOMO-LUMO) gap. We summarize experimental observations including direct measurements of ‘invisible’ gap states with ultrahigh sensitivity UPS, which demonstrate that there exist intrinsic gap states in organic semiconductors. We firstly describe the nature of organic molecular solids to understand features of organic semiconductors because such intrinsic gap states are a result of the interplay of these features, which give the principal difference between the organic semiconductor and inorganic counterpart. We then discuss (i) the origin and role of the band gap states in relation to intermolecular interaction/band dispersion and electron-phonon coupling, (ii) the Fermi level pinning issue in organic semiconductors, and (iii) the method of computing the Fermi level position within the HOMO-LUMO gap for experimental groups. The gap states of organic semiconductors appear easily when a weak perturbation is applied to the organic system, namely by contact with other material, by injecting a charge, by elevating temperature, and by exposure to 1 atm gas. What we finally found is that tailing states of HOMO and LUMO always exist, and their energy distributions must not be symmetric; they thus produce a larger Fermi level shift from the mid gap position than previously thought. Furthermore, as shown by computational work, Fermi level pinning, which is a well-known phenomena in semiconductor devices field, occurs in weakly interacting organic/conductor systems without any gap states if the system temperature is not zero (T  >  0). We

  9. Role of In-segregation in anomalously large band-gap bowings of (In,Al,Ga)N

    DEFF Research Database (Denmark)

    Gorczyka, I.; Suski, T.; Christensen, Niels Egede

    2011-01-01

    Large bowings of the band gap and its pressure coefficient in In-containing nitride semiconductor alloys are observed. Photoluminescence measurements for InxGa1-xN and InxAl1-xN combined with other experimental data show large scatter of the results. A comparison with ab-initio calculations sugge...

  10. Band structure of semiconductor compounds of Mg sub 2 Si and Mg sub 2 Ge with strained crystal lattice

    CERN Document Server

    Krivosheeva, A V; Shaposhnikov, V L; Krivosheev, A E; Borisenko, V E

    2002-01-01

    The effect of isotopic and unaxial deformation of the crystal lattice on the electronic band structure of indirect band gap semiconductors Mg sub 2 Si and Mg sub 2 Ge has been simulated by means of the linear augmented plane wave method. The reduction of the lattice constant down to 95 % results in a linear increase of the direct transition in magnesium silicide by 48%. The stresses arising under unaxial deformation shift the bands as well as result in splitting of degenerated states. The dependence of the interband transitions on the lattice deformation is nonlinear in this case

  11. High Photoluminescence Quantum Yield in Band Gap Tunable Bromide Containing Mixed Halide Perovskites.

    Science.gov (United States)

    Sutter-Fella, Carolin M; Li, Yanbo; Amani, Matin; Ager, Joel W; Toma, Francesca M; Yablonovitch, Eli; Sharp, Ian D; Javey, Ali

    2016-01-13

    Hybrid organic-inorganic halide perovskite based semiconductor materials are attractive for use in a wide range of optoelectronic devices because they combine the advantages of suitable optoelectronic attributes and simultaneously low-cost solution processability. Here, we present a two-step low-pressure vapor-assisted solution process to grow high quality homogeneous CH3NH3PbI3-xBrx perovskite films over the full band gap range of 1.6-2.3 eV. Photoluminescence light-in versus light-out characterization techniques are used to provide new insights into the optoelectronic properties of Br-containing hybrid organic-inorganic perovskites as a function of optical carrier injection by employing pump-powers over a 6 orders of magnitude dynamic range. The internal luminescence quantum yield of wide band gap perovskites reaches impressive values up to 30%. This high quantum yield translates into substantial quasi-Fermi level splitting and high "luminescence or optically implied" open-circuit voltage. Most importantly, both attributes, high internal quantum yield and high optically implied open-circuit voltage, are demonstrated over the entire band gap range (1.6 eV ≤ Eg ≤ 2.3 eV). These results establish the versatility of Br-containing perovskite semiconductors for a variety of applications and especially for the use as high-quality top cell in tandem photovoltaic devices in combination with industry dominant Si bottom cells.

  12. Band gap engineering of BC2N for nanoelectronic applications

    Science.gov (United States)

    Lim, Wei Hong; Hamzah, Afiq; Ahmadi, Mohammad Taghi; Ismail, Razali

    2017-12-01

    The BC2N as an example of boron-carbon-nitride (BCN), has the analogous structure as the graphene and boron nitride. It is predicted to have controllable electronic properties. Therefore, the analytical study on the engineer-able band gap of the BC2N is carried out based on the schematic structure of BC2N. The Nearest Neighbour Tight Binding (NNTB) model is employed with the dispersion relation and the density of state (DOS) as the main band gap analysing parameter. The results show that the hopping integrals having the significant effect on the band gap, band structure and DOS of BC2N nanowire (BC2NNW) need to be taken into consideration. The presented model indicates consistent trends with the published computational results around the Dirac points with the extracted band gap of 0.12 eV. Also, it is distinguished that wide energy gap of boron nitride (BN) is successfully narrowed by this carbon doped material which assures the application of BC2N on the nanoelectronics and optoelectronics in the near future.

  13. Band gap tuning of amorphous Al oxides by Zr alloying

    Energy Technology Data Exchange (ETDEWEB)

    Canulescu, S., E-mail: stec@fotonik.dtu.dk; Schou, J. [Department of Photonics Engineering, Technical University of Denmark, 4000 Roskilde (Denmark); Jones, N. C.; Hoffmann, S. V. [ISA, Department of Physics and Astronomy, Aarhus University, 8000 Aarhus (Denmark); Borca, C. N.; Piamonteze, C. [Swiss Light Source, Paul Scherrer Institut, 5232 Villigen PSI (Switzerland); Rechendorff, K.; Nielsen, L. P.; Almtoft, K. P. [Danish Technological Institute, Kongsvang Alle 29, 8000 Aarhus (Denmark); Gudla, V. C.; Bordo, K.; Ambat, R. [Department of Mechanical Engineering, Technical University of Denmark, 2800 Kgs-Lyngby (Denmark)

    2016-08-29

    The optical band gap and electronic structure of amorphous Al-Zr mixed oxides with Zr content ranging from 4.8 to 21.9% were determined using vacuum ultraviolet and X-ray absorption spectroscopy. The light scattering by the nano-porous structure of alumina at low wavelengths was estimated based on the Mie scattering theory. The dependence of the optical band gap of the Al-Zr mixed oxides on the Zr content deviates from linearity and decreases from 7.3 eV for pure anodized Al{sub 2}O{sub 3} to 6.45 eV for Al-Zr mixed oxides with a Zr content of 21.9%. With increasing Zr content, the conduction band minimum changes non-linearly as well. Fitting of the energy band gap values resulted in a bowing parameter of ∼2 eV. The band gap bowing of the mixed oxides is assigned to the presence of the Zr d-electron states localized below the conduction band minimum of anodized Al{sub 2}O{sub 3}.

  14. Optical characterization of wide-gap detector-grade semiconductors

    International Nuclear Information System (INIS)

    Elshazly, E.S.

    2011-01-01

    a temperature range from 300 K to 110 K. The experimental data was analyzed using a trapping model. In CZT, because the majority carrier concentration is close to the intrinsic carrier concentration, the trapping time increases exponentially as the temperature decreases below about 160 K. While, in Tl Br, the majority carrier concentration is many orders of magnitude greater than the intrinsic carrier concentration and the trapping time followed a (√1/T) temperature dependence over the range of temperatures studied. The results of the model suggest that a moderately deep compensation center, located approximately 200 MeV from the middle of the bandgap, could be used to significantly increase the room temperature trapping time in Tl Br. The results of this model demonstrate that the room temperature trapping time in Tl Br can, in principle, approach 0.1 ms through the introduction of a moderately deep compensation level but without decreasing the overall trap concentration. This strategy is not possible in CZT, because the band gap is too small to use a moderately deep compensation level while still maintaining high material resistivity. Carrier trapping times were measured in three polycrystalline Tl Br samples produced by melting commercial Tl Br beads in a sealed quartz ampoule for two hours at three different temperatures near the melting point. The trapping time decreased with increasing melting temperature, presumably due to the thermal generation of a trap state.

  15. Origin and role of gap states in organic semiconductor studied by UPS: as the nature of organic molecular crystals

    International Nuclear Information System (INIS)

    Yang, Jin-Peng; Bussolotti, Fabio; Kera, Satoshi; Ueno, Nobuo

    2017-01-01

    This article reviews experimental studies on ‘bridging electronic structure and charge transport property of organic semiconductors’ performed using ultraviolet photoelectron spectroscopy (UPS) and related methods mainly in Chiba University, Japan, in particular on the investigation of the origin and the role of electronic states existing in the highest occupied molecular orbital band–lowest unoccupied molecular orbital band (HOMO–LUMO) gap. We summarize experimental observations including direct measurements of ‘invisible’ gap states with ultrahigh sensitivity UPS, which demonstrate that there exist intrinsic gap states in organic semiconductors. We firstly describe the nature of organic molecular solids to understand features of organic semiconductors because such intrinsic gap states are a result of the interplay of these features, which give the principal difference between the organic semiconductor and inorganic counterpart. We then discuss (i) the origin and role of the band gap states in relation to intermolecular interaction/band dispersion and electron–phonon coupling, (ii) the Fermi level pinning issue in organic semiconductors, and (iii) the method of computing the Fermi level position within the HOMO–LUMO gap for experimental groups. The gap states of organic semiconductors appear easily when a weak perturbation is applied to the organic system, namely by contact with other material, by injecting a charge, by elevating temperature, and by exposure to 1 atm gas. What we finally found is that tailing states of HOMO and LUMO always exist, and their energy distributions must not be symmetric; they thus produce a larger Fermi level shift from the mid gap position than previously thought. Furthermore, as shown by computational work, Fermi level pinning , which is a well-known phenomena in semiconductor devices field, occurs in weakly interacting organic/conductor systems without any gap states if the system temperature is not zero ( T

  16. CdSe/CdTe interface band gaps and band offsets calculated using spin-orbit and self-energy corrections

    Energy Technology Data Exchange (ETDEWEB)

    Ribeiro, M. [Centro de Pesquisas Avancadas Wernher von Braun, Av. Alice de Castro P.N. Mattosinho 301, CEP 13098-392 Campinas, SP (Brazil); Ferreira, L.G. [Departamento de Fisica dos Materiais e Mecanica, Instituto de Fisica, Universidade de Sao Paulo, 05315-970 Sao Paulo, SP (Brazil); Fonseca, L.R.C. [Center for Semiconductor Components, State University of Campinas, R. Pandia Calogeras 90, 13083-870 Campinas, SP (Brazil); Ramprasad, R. [Department of Chemical, Materials and Biomolecular Engineering, Institute of Materials Science, University of Connecticut, 97 North Eagleville Road, Storrs, CT 06269 (United States)

    2012-09-20

    We performed ab initio calculations of the electronic structures of bulk CdSe and CdTe, and their interface band alignments on the CdSe in-plane lattice parameters. For this, we employed the LDA-1/2 self-energy correction scheme to obtain corrected band gaps and band offsets. Our calculations include the spin-orbit effects for the bulk cases, which have shown to be of importance for the equilibrium systems and are possibly degraded in these strained semiconductors. Therefore, the SO showed reduced importance for the band alignment of this particular system. Moreover, the electronic structure calculated along the transition region across the CdSe/CdTe interface shows an interesting non-monotonic variation of the band gap in the range 0.8-1.8 eV, which may enhance the absorption of light for corresponding frequencies at the interface between these two materials in photovoltaic applications.

  17. Band gap bowing in quaternary nitride semiconducting alloys

    DEFF Research Database (Denmark)

    Gorczyka, Isabela; Suski, T.; Christensen, Niels Egede

    2011-01-01

    Structural properties of InxGayAl1−x−yN alloys are derived from total-energy minimization within the local-density approximation (LDA). The electronic properties are studied by band structure calculations including a semiempirical correction for the “LDA gap error.” The effects of varying...... the composition and atomic arrangements are examined using a supercell geometry. An analytical expression for the band gap is derived for the entire range of compositions. The range of (x, y) values for which InxGayAl1−x−yN is lattice matched to GaN, and the ensuing energy gaps, are given. This range of available...... gaps becomes smaller when In atoms form clusters. Comparison to experimental data is made....

  18. Analysis of photonic band gap in novel piezoelectric photonic crystal

    Science.gov (United States)

    Malar Kodi, A.; Doni Pon, V.; Joseph Wilson, K. S.

    2018-03-01

    The transmission properties of one-dimensional novel photonic crystal having silver-doped novel piezoelectric superlattice and air as the two constituent layers have been investigated by means of transfer matrix method. By changing the appropriate thickness of the layers and filling factor of nanocomposite system, the variation in the photonic band gap can be studied. It is found that the photonic band gap increases with the filling factor of the metal nanocomposite and with the thickness of the layer. These structures possess unique characteristics enabling one to operate as optical waveguides, selective filters, optical switches, integrated piezoelectric microactuators, etc.

  19. Band gap tuning of amorphous Al oxides by Zr alloying

    DEFF Research Database (Denmark)

    Canulescu, Stela; Jones, N. C.; Borca, C. N.

    2016-01-01

    minimum changes non-linearly as well.Fitting of the energy band gap values resulted in a bowing parameter of 2 eV. The band gap bowing of themixed oxides is assigned to the presence of the Zr d-electron states localized below the conduction bandminimum of anodized Al2O3.......The optical band gap and electronic structure of amorphous Al-Zr mixed oxides, with Zr content ranging from4.8 to 21.9% were determined using vacuum ultraviolet (VUV) and X-ray absorption spectroscopy (XAS). Thelight scattering by the nano-porous structure of alumina at low wavelengths...... was estimated based on the Miescattering theory. The dependence of the optical band gap of the Al-Zr mixed oxides on Zr content deviatesfrom linearity and decreases from 7.3 eV for pure anodized Al2O3 to 6.45 eV for Al-Zr mixed oxide with Zrcontent of 21.9%. With increasing Zr content, the conduction band...

  20. Polarization catastrophe in nanostructures doped in photonic band gap materials

    Energy Technology Data Exchange (ETDEWEB)

    Singh, Mahi R. [Department of Physics and Astronomy, University of Western Ontario, London N6A 3K7 (Canada)], E-mail: msingh@uwo.ca

    2008-11-30

    In the presence of the dipole-dipole interaction, we have studied a possible dielectric catastrophe in photonic band gap materials doped with an ensemble of four-level nanoparticles. It is found that the dielectric constant of the system has a singularity when the resonance energy lies within the bands. This phenomenon is known as the dielectric catastrophe. It is also found that this phenomenon depends on the strength of the dipole-dipole interaction.

  1. Rectification at Graphene-Semiconductor Interfaces: Zero-Gap Semiconductor-Based Diodes

    Directory of Open Access Journals (Sweden)

    S. Tongay

    2012-01-01

    Full Text Available Using current-voltage (I-V, capacitance-voltage (C-V, and electric-field-modulated Raman measurements, we report on the unique physics and promising technical applications associated with the formation of Schottky barriers at the interface of a one-atom-thick zero-gap semiconductor (graphene and conventional semiconductors. When chemical-vapor-deposited graphene is transferred onto n-type Si, GaAs, 4H-SiC, and GaN semiconductor substrates, there is a strong van-der-Waals attraction that is accompanied by charge transfer across the interface and the formation of a rectifying (Schottky barrier. Thermionic-emission theory in conjunction with the Schottky-Mott model within the context of bond-polarization theory provides a surprisingly good description of the electrical properties. Applications can be made to sensors, where in forward bias there is exponential sensitivity to changes in the Schottky-barrier height due to the presence of absorbates on the graphene, and to analog devices, for which Schottky barriers are integral components. Such applications are promising because of graphene’s mechanical stability, its resistance to diffusion, its robustness at high temperatures, and its demonstrated capability to embrace multiple functionalities.

  2. Band gap engineering of MoS{sub 2} upon compression

    Energy Technology Data Exchange (ETDEWEB)

    López-Suárez, Miquel, E-mail: miquel.lopez@nipslab.org [NiPS Laboratory, Dipartimento di Fisica e Geologia, Università degli Studi di Perugia, 06123 Perugia (Italy); Neri, Igor [NiPS Laboratory, Dipartimento di Fisica e Geologia, Università degli Studi di Perugia, 06123 Perugia (Italy); INFN Sezione di Perugia, via Pascoli, 06123 Perugia (Italy); Rurali, Riccardo [Institut de Ciència de Materials de Barcelona (ICMAB–CSIC) Campus de Bellaterra, 08193 Bellaterra, Barcelona (Spain)

    2016-04-28

    Molybdenum disulfide (MoS{sub 2}) is a promising candidate for 2D nanoelectronic devices, which shows a direct band-gap for monolayer structure. In this work we study the electronic structure of MoS{sub 2} upon both compressive and tensile strains with first-principles density-functional calculations for different number of layers. The results show that the band-gap can be engineered for experimentally attainable strains (i.e., ±0.15). However, compressive strain can result in bucking that can prevent the use of large compressive strain. We then studied the stability of the compression, calculating the critical strain that results in the on-set of buckling for free-standing nanoribbons of different lengths. The results demonstrate that short structures, or few-layer MoS{sub 2}, show semi-conductor to metal transition upon compressive strain without bucking.

  3. Fabrication of Ceramic Layer-by-Layer Infrared Wavelength Photonic Band Gap Crystals

    Energy Technology Data Exchange (ETDEWEB)

    Kang, Henry Hao-Chuan [Iowa State Univ., Ames, IA (United States)

    2004-12-19

    Photonic band gap (PBG) crystals, also known as photonic crystals, are periodic dielectric structures which form a photonic band gap that prohibit the propagation of electromagnetic (EM) waves of certain frequencies at any incident angles. Photonic crystals have several potential applications including zero-threshold semiconductor lasers, the inhibition of spontaneous emission, dielectric mirrors, and wavelength filters. If defect states are introduced in the crystals, light can be guided from one location to another or even a sharp bending of light in micron scale can be achieved. This generates the potential for optical waveguide and optical circuits, which will contribute to the improvement in the fiber-optic communications and the development of high-speed computers.

  4. Band Gap Modulated by Electronic Superlattice in Blue Phosphorene.

    Science.gov (United States)

    Zhuang, Jincheng; Liu, Chen; Gao, Qian; Liu, Yani; Feng, Haifeng; Xu, Xun; Wang, Jiaou; Zhao, Jijun; Dou, Shi Xue; Hu, Zhenpeng; Du, Yi

    2018-05-22

    Exploring stable two-dimensional materials with appropriate band gaps and high carrier mobility is highly desirable due to the potential applications in optoelectronic devices. Here, the electronic structures of phosphorene on a Au(111) substrate are investigated by scanning tunneling spectroscopy, angle-resolved photoemission spectroscopy (ARPES), and density functional theory (DFT) calculations. The substrate-induced phosphorene superstructure gives a superlattice potential, leading to a strong band folding effect of the sp band of Au(111) on the band structure. The band gap could be clearly identified in the ARPES results after examining the folded sp band. The value of the energy gap (∼1.1 eV) and the high charge carrier mobility comparable to that of black phosphorus, which is engineered by the tensile strain, are revealed by the combination of ARPES results and DFT calculations. Furthermore, the phosphorene layer on the Au(111) surface displays high surface inertness, leading to the absence of multilayer phosphorene. All these results suggest that the phosphorene on Au(111) could be a promising candidate, not only for fundamental research but also for nanoelectronic and optoelectronic applications.

  5. In situ measurement of the energy gap of a semiconductor using a microcontroller-based system

    International Nuclear Information System (INIS)

    Mukaro, R; Taele, B M; Tinarwo, D

    2006-01-01

    This paper describes a microcontroller-based laboratory technique for automatic in situ measurement of the energy gap of germanium. The design is based on the original undergraduate laboratory experiment in which students manually measure the variation of the reverse saturation current of a germanium diode with temperature using a current-to-voltage converter. After collecting the results students later analyse them to determine the energy gap of the semiconductor. The objective of this work was to introduce interfacing and computerized measurement systems in the undergraduate laboratory. The microcontroller-based data acquisition system and its implementation in automatic in situ measurement of the band gap of germanium diode is presented. The system which uses an LM335 temperature sensor for measuring temperature transmits the measured data to the computer via the RS232 serial port while a C++ software program developed to run on the computer monitors the serial port for incoming information sent by the microcontroller. This information is displayed on the computer screen as it comes and automatically saved to a data file. Once all the data are received, the computer performs least-squares fit to the data to compute the energy gap which is displayed on the screen together with its error estimate. For the IN34A germanium diode used the value of the energy gap obtained was 0.50 ± 0.02 eV

  6. In situ measurement of the energy gap of a semiconductor using a microcontroller-based system

    Energy Technology Data Exchange (ETDEWEB)

    Mukaro, R [Department of Physics, Bindura University of Science, P/Bag 1020, Bindura (Zimbabwe); Taele, B M [Department of Physics and Electronics, National University of Lesotho, Roma 180 (Lesotho); Tinarwo, D [Department of Physics, Bindura University of Science, P/Bag 1020, Bindura (Zimbabwe)

    2006-05-01

    This paper describes a microcontroller-based laboratory technique for automatic in situ measurement of the energy gap of germanium. The design is based on the original undergraduate laboratory experiment in which students manually measure the variation of the reverse saturation current of a germanium diode with temperature using a current-to-voltage converter. After collecting the results students later analyse them to determine the energy gap of the semiconductor. The objective of this work was to introduce interfacing and computerized measurement systems in the undergraduate laboratory. The microcontroller-based data acquisition system and its implementation in automatic in situ measurement of the band gap of germanium diode is presented. The system which uses an LM335 temperature sensor for measuring temperature transmits the measured data to the computer via the RS232 serial port while a C++ software program developed to run on the computer monitors the serial port for incoming information sent by the microcontroller. This information is displayed on the computer screen as it comes and automatically saved to a data file. Once all the data are received, the computer performs least-squares fit to the data to compute the energy gap which is displayed on the screen together with its error estimate. For the IN34A germanium diode used the value of the energy gap obtained was 0.50 {+-} 0.02 eV.

  7. The chemical composition and band gap of amorphous Si:C:N:H layers

    Energy Technology Data Exchange (ETDEWEB)

    Swatowska, Barbara, E-mail: swatow@agh.edu.pl [AGH University of Science and Technology, Department of Electronics, Mickiewicza Av. 30, 30-059 Krakow (Poland); Kluska, Stanislawa; Jurzecka-Szymacha, Maria [AGH University of Science and Technology, Faculty of Materials Science and Ceramics, Mickiewicza Av. 30, 30-059 Krakow (Poland); Stapinski, Tomasz [AGH University of Science and Technology, Department of Electronics, Mickiewicza Av. 30, 30-059 Krakow (Poland); Tkacz-Smiech, Katarzyna [AGH University of Science and Technology, Faculty of Materials Science and Ceramics, Mickiewicza Av. 30, 30-059 Krakow (Poland)

    2016-05-15

    Highlights: • Six type of amorphous hydrogenated films were obtained and analysed. • Investigated chemical bondings strongly influenced energy gap values. • Analysed layers could be applied as semiconductors and also as dielectrics. - Abstract: In this work we presented the correlation between the chemical composition of amorphous Si:C:N:H layers of various content of silicon, carbon and nitrogen, and their band gap. The series of amorphous Si:C:N:H layers were obtained by plasma assisted chemical vapour deposition method in which plasma was generated by RF (13.56 MHz, 300 W) and MW (2.45 GHz, 2 kW) onto monocrystalline silicon Si(001) and borosilicate glass. Structural studies were based on FTIR transmission spectrum registered within wavenumbers 400–4000 cm{sup −1}. The presence of Si−C, Si−N, C−N, C=N, C=C, C≡N, Si−H and C−H bonds was shown. The values band gap of the layers have been determined from spectrophotometric and ellipsometric measurements. The respective values are contained in the range between 1.64 eV – characteristic for typical semiconductor and 4.21 eV – for good dielectric, depending on the chemical composition and atomic structure of the layers.

  8. Photonic band gap engineering in 2D photonic crystals

    Indian Academy of Sciences (India)

    -dimensional photonic crystals with square lattices composed of air holes in dielectric and vice versa i.e., dielectric rods in air, using the plane-wave expansion method are investigated. We then study, how the photonic band gap size is ...

  9. Band gap determination of Ni–Zn ferrites

    Indian Academy of Sciences (India)

    Nanocomposites of Ni–Zn with copolymer matrix of aniline and formaldehyde in presence of varying concentrations of zinc ions have been studied at room temperature and normal pressure. The energy band gap of these materials are determined by reflection spectra in the wavelength range 400–850 nm by ...

  10. Modelling and design of complete photonic band gaps in two ...

    Indian Academy of Sciences (India)

    In this paper, we investigate the existence and variation of complete photonic band gap size with the introduction of asymmetry in the constituent dielectric rods with honeycomb lattices in two-dimensional photonic crystals (PhC) using the plane-wave expansion (PWE) method. Two examples, one consisting of elliptical rods ...

  11. Design for maximum band-gaps in beam structures

    DEFF Research Database (Denmark)

    Olhoff, Niels; Niu, Bin; Cheng, Gengdong

    2012-01-01

    This paper aims to extend earlier optimum design results for transversely vibrating Bernoulli-Euler beams by determining new optimum band-gap beam structures for (i) different combinations of classical boundary conditions, (ii) much larger values of the orders n and n-1 of adjacent upper and lower...

  12. Effect of ferromagnetic exchange field on band gap and spin ...

    Indian Academy of Sciences (India)

    Partha Goswami

    2018-02-19

    Feb 19, 2018 ... of an electric-field tunable band gap, but like graphene it is a better .... ate energy dispersion of the pristine, pure graphene. ...... The rotation is known as the Faraday .... pave the way to the efficient control of spin generation.

  13. High Photoluminescence Quantum Yield in Band Gap Tunable Bromide Containing Mixed Halide Perovskites

    OpenAIRE

    Carolin M. Sutter-Fella Yanbo Li Matin Amani Joel W. Ager III Francesca M. Toma; Eli Yablonovitch Ian D. Sharp and Ali Javey

    2016-01-01

    Hybrid organic–inorganic halide perovskite based semiconductor materials are attractive for use in a wide range of optoelectronic devices because they combine the advantages of suitable optoelectronic attributes and simultaneously low cost solution processability. Here we present a two step low pressure vapor assisted solution process to grow high quality homogeneous CH3NH3PbI3–xBrx perovskite films over the full band gap range of 1.6–2.3 eV. Photoluminescence light in versus light out charac...

  14. The determination of the conduction mechanism and optical band gap of fluorescein sodium salt

    International Nuclear Information System (INIS)

    Yakuphanoglu, Fahrettin; Sekerci, Memet; Evin, Ertan

    2006-01-01

    The electrical conductivity and optical properties of fluorescein sodium salt in the temperature range of 295-370 K have been investigated. Various conduction models described in the literature were used to elucidate the charge transport mechanism of the compound. It is found that the charge transfer mechanism of the compound is understood in terms of grain boundary scattering. It can be evaluated that the obtained electronic parameters such as mobility, conductivity at room temperature, activation energy and optical band gap suggest that the compound is an organic semiconductor

  15. Sub-band-gap absorption in Ga2O3

    Science.gov (United States)

    Peelaers, Hartwin; Van de Walle, Chris G.

    2017-10-01

    β-Ga2O3 is a transparent conducting oxide that, due to its large bandgap of 4.8 eV, exhibits transparency into the UV. However, the free carriers that enable the conductivity can absorb light. We study the effect of free carriers on the properties of Ga2O3 using hybrid density functional theory. The presence of free carriers leads to sub-band-gap absorption and a Burstein-Moss shift in the onset of absorption. We find that for a concentration of 1020 carriers, the Fermi level is located 0.23 eV above the conduction-band minimum. This leads to an increase in the electron effective mass from 0.27-0.28 me to 0.35-0.37 me and a sub-band-gap absorption band with a peak value of 0.6 × 103 cm-1 at 3.37 eV for light polarized along the x or z direction. Both across-the-gap and free-carrier absorption depend strongly on the polarization of the incoming light. We also provide parametrizations of the conduction-band shape and the effective mass as a function of the Fermi level.

  16. Calculation of the band gap energy of ionic crystals

    International Nuclear Information System (INIS)

    Aguado, A.; Lopez, J.M.; Alonso, J.A.; Ayuela, A.; Rivas S, J.F.; Berrondo, M.

    1998-01-01

    The band gap of alkali halides, alkaline-earth oxides, Al 2 O 3 and SiO 2 crystals has been calculated using the perturbed-ion model supplemented with some assumptions for the treatment of excited states. The gap is calculated in several ways: as a difference between one-electron energy eigenvalues and as a difference between the total energies of appropriate electronic states of the crystal, both at the HF level and with inclusion of Coulomb correlation effects. The results compare well with experimental band gap energies and with other theoretical calculations, suggesting that the picture of bonding and excitation given by the model can be useful in ionic materials. (Author)

  17. Band gap and band offset of (GaIn)(PSb) lattice matched to InP

    Science.gov (United States)

    Köhler, F.; Böhm, G.; Meyer, R.; Amann, M.-C.

    2005-07-01

    Metastable (GaxIn1-x)(PySb1-y) layers were grown on (001) InP substrates by gas source molecular beam epitaxy. Low-temperature photoluminescence spectroscopy was applied to these heterostructures and revealed spatially indirect band-to-band recombination of electrons localized in the InP with holes in the (GaxIn1-x)(PySb1-y). In addition, samples with layer thicknesses larger than 100nm showed direct PL across the band gap of (GaxIn1-x)(PySb1-y). Band-gap energies and band offset energies of (GaxIn1-x)(PySb1-y) relative to InP were derived from these PL data. A strong bowing parameter was observed.

  18. Influence of energy bands on the Hall effect in degenerate semiconductors

    International Nuclear Information System (INIS)

    Wu, Chhi-Chong; Tsai, Jensan

    1989-01-01

    The influence of energy bands on the Hall effect and transverse magnetoresistance has been investigated according to the scattering processes of carriers in degenerate semiconductors such as InSb. Results show that the Hall angle, Hall coefficient, and transverse magnetoresistance depend on the dc magnetic field for both parabolic and nonparabolic band structures of semiconductors and also depend on the scattering processes of carriers in semiconductors due to the energy-dependent relaxation time. From their numerical analysis for the Hall effect, it is shown that the conduction electrons in degenerate semiconductors play a major role for the carrier transport phenomenon. By comparing with experimental data of the transverse magnetoresistance, it shows that the nonparabolic band model is better in agreement with the experimental work than the parabolic band model of semiconductors

  19. Stability and band offsets between c-plane ZnO semiconductor and LaAlO3 gate dielectric

    Science.gov (United States)

    Wang, Jianli; Chen, Xinfeng; Wu, Shuyin; Tang, Gang; Zhang, Junting; Stampfl, C.

    2018-03-01

    Wurtzite-perovskite heterostructures composed of a high dielectric constant oxide and a wide bandgap semiconductor envision promising applications in field-effect transistors. In the present paper, the structural and electronic properties of LaAlO3/ZnO heterojunctions are investigated by first-principles calculations. We study the initial adsorption of La, Al, and oxygen atoms on ZnO (0001) and (000 1 ¯ ) surfaces and find that La atoms may occupy interstitial sites during the growth of stoichiometric ZnO (0001). The band gap of the stoichiometric ZnO (0001) surface is smaller than that of the stoichiometric ZnO (000 1 ¯ ) surface. The surface formation energy indicates that La or Al atoms may substitute Zn atoms at the nonstoichiometric ZnO (0001) surface. The atomic charges, electronic density of states, and band offsets are analyzed for the optimized LaAlO3/ZnO heterojunctions. There is a band gap for the LaAlO3/ZnO (000 1 ¯ ) heterostructures, and the largest variation in charge occurs at the surface or interface. Our results suggest that the Al-terminated LaAlO3/ZnO (000 1 ¯ ) interfaces are suitable for the design of metal oxide semiconductor devices because the valence and conduction band offsets are both larger than 1 eV and the interface does not produce any in-gap states.

  20. On the impact of isoelectric impurities on band bowing and disorder of compound semiconductors; Ueber den Einfluss von isoelektronischen Stoerstellen auf Bandbiegung und Unordnung in Verbindungshalbleitern

    Energy Technology Data Exchange (ETDEWEB)

    Karcher, Christian

    2012-03-16

    Isolectronic impurities and their impact on the properties of compound semiconductors is discussed in two systems: Nitrogen in Ga(As,P) quantum wells on the one hand and Sulfur and Selenium in bulk ZnTe. The properties are reduced to two experimentally observable aspects: Band Bowing, i.e. the non-linearity of the band gap of the compound semiconductor and disorder, i.e. in particular the formation of a strongly localized density of states beneath the fundamental band gap. Apart of the pure experimental studies an insight into the theoretical model of disorder-induced temperature dependent luminescence properties of the compound semiconductors by means of Monte Carlo Simulations is given.

  1. Band structure engineering of semiconductors for enhanced photoelectrochemical water splitting: The case of TiO2

    Science.gov (United States)

    Yin, Wan-Jian; Tang, Houwen; Wei, Su-Huai; Al-Jassim, Mowafak M.; Turner, John; Yan, Yanfa

    2010-07-01

    Here, we propose general strategies for the rational design of semiconductors to simultaneously meet all of the requirements for a high-efficiency, solar-driven photoelectrochemical (PEC) water-splitting device. As a case study, we apply our strategies for engineering the popular semiconductor, anatase TiO2 . Previous attempts to modify known semiconductors such as TiO2 have often focused on a particular individual criterion such as band gap, neglecting the possible detrimental consequence to other important criteria. Density-functional theory calculations reveal that with appropriate donor-acceptor coincorporation alloys with anatase TiO2 hold great potential to satisfy all of the criteria for a viable PEC device. We predict that (Mo, 2N) and (W, 2N) are the best donor-acceptor combinations in the low-alloy concentration regime whereas (Nb, N) and (Ta, N) are the best choice of donor-acceptor pairs in the high-alloy concentration regime.

  2. Research on low-frequency band gap property of a hybrid phononic crystal

    Science.gov (United States)

    Dong, Yake; Yao, Hong; Du, Jun; Zhao, Jingbo; Chao, Ding; Wang, Benchi

    2018-05-01

    A hybrid phononic crystal has been investigated. The characteristic frequency of XY mode, transmission loss and displacement vector have been calculated by the finite element method. There are Bragg scattering band gap and local resonance band gap in the band structures. We studied the influence factors of band gap. There are many flat bands in the eigenfrequencies curve. There are many flat bands in the curve. The band gap covers a large range in low frequency. The band gaps cover more than 95% below 3000 Hz.

  3. Contribution to the study of electronic structure of crystalline semiconductors (Si, Ge, GaAs, Gap, ZnTe, ZnSe

    Directory of Open Access Journals (Sweden)

    Bouhafs B.

    2012-06-01

    Full Text Available The band structure of semiconductors was described by several theorists since the Fifties. The main objective of the present paper is to do a comparative study between various families of semi-conductors IV (Si,Ge, III-V (GaAs, GaP and II-VI (ZnSe, ZnTe with both methods; tight Binding1 method and pseudo potential method2. This work enables us to understand as well as the mechanism of conduction process in these semiconductors and powers and limits of the above methods. The obtained results allow to conclude that both methods are in a good agreement to describe the morphology of band structures of the cited semiconductors. This encourages us to study in the future the electronic behaviour through the structure of bands for more complex systems such as the heterostructures.

  4. Ultrathin high band gap solar cells with improved efficiencies from the world's oldest photovoltaic material.

    Science.gov (United States)

    Todorov, Teodor K; Singh, Saurabh; Bishop, Douglas M; Gunawan, Oki; Lee, Yun Seog; Gershon, Talia S; Brew, Kevin W; Antunez, Priscilla D; Haight, Richard

    2017-09-25

    Selenium was used in the first solid state solar cell in 1883 and gave early insights into the photoelectric effect that inspired Einstein's Nobel Prize work; however, the latest efficiency milestone of 5.0% was more than 30 years ago. The recent surge of interest towards high-band gap absorbers for tandem applications led us to reconsider this attractive 1.95 eV material. Here, we show completely redesigned selenium devices with improved back and front interfaces optimized through combinatorial studies and demonstrate record open-circuit voltage (V OC ) of 970 mV and efficiency of 6.5% under 1 Sun. In addition, Se devices are air-stable, non-toxic, and extremely simple to fabricate. The absorber layer is only 100 nm thick, and can be processed at 200 ˚C, allowing temperature compatibility with most bottom substrates or sub-cells. We analyze device limitations and find significant potential for further improvement making selenium an attractive high-band-gap absorber for multi-junction device applications.Wide band gap semiconductors are important for the development of tandem photovoltaics. By introducing buffer layers at the front and rear side of solar cells based on selenium; Todorov et al., reduce interface recombination losses to achieve photoconversion efficiencies of 6.5%.

  5. Passive band-gap reconfiguration born from bifurcation asymmetry.

    Science.gov (United States)

    Bernard, Brian P; Mann, Brian P

    2013-11-01

    Current periodic structures are constrained to have fixed energy transmission behavior unless active control or component replacement is used to alter their wave propagation characteristics. The introduction of nonlinearity to generate multiple stable equilibria is an alternative strategy for realizing distinct energy propagation behaviors. We investigate the creation of a reconfigurable band-gap system by implementing passive switching between multiple stable states of equilibrium, to alter the level of energy attenuation in response to environmental stimuli. The ability to avoid potentially catastrophic loads is demonstrated by tailoring the bandpass and band-gap regions to coalesce for two stable equilibria and varying an external load parameter to trigger a bifurcation. The proposed phenomenon could be utilized in remote or autonomous applications where component modifications and active control are impractical.

  6. Coupled polaritonic band gaps in the anisotropic piezoelectric superlattices

    Science.gov (United States)

    Tang, Zheng-Hua; Jiang, Zheng-Sheng; Chen, Tao; Jiang, Chun-Zhi; Lei, Da-Jun; Huang, Jian-Quan; Qiu, Feng; Yao, Min; Huang, Xiao-Yi

    2018-01-01

    Anisotropic piezoelectric superlattices (APSs) with the periodic arrangement of polarized anisotropic piezoelectric domains in a certain direction are presented, in which the coupled polaritonic band gaps (CPBGs) can be obtained in the whole Brillouin Zone and the maximum relative bandwidth (band-gap sizes divided by their midgap frequencies) of 5.1% can be achieved. The general characteristics of the APSs are similar to those of the phononic crystals composed of two types of materials, with the main difference being the formation mechanism of the CPBGs, which originate from the couplings between lattice vibrations along two different directions and electromagnetic waves rather than from the periodical modulation of density and elastic constants. In addition, there are no lattice mismatches because the APSs are made of the same material. Thus, the APSs can also be extended to the construction of novel acousto-optic devices.

  7. Engineering the hypersonic phononic band gap of hybrid Bragg stacks.

    Science.gov (United States)

    Schneider, Dirk; Liaqat, Faroha; El Boudouti, El Houssaine; El Hassouani, Youssef; Djafari-Rouhani, Bahram; Tremel, Wolfgang; Butt, Hans-Jürgen; Fytas, George

    2012-06-13

    We report on the full control of phononic band diagrams for periodic stacks of alternating layers of poly(methyl methacrylate) and porous silica combining Brillouin light scattering spectroscopy and theoretical calculations. These structures exhibit large and robust on-axis band gaps determined by the longitudinal sound velocities, densities, and spacing ratio. A facile tuning of the gap width is realized at oblique incidence utilizing the vector nature of the elastic wave propagation. Off-axis propagation involves sagittal waves in the individual layers, allowing access to shear moduli at nanoscale. The full theoretical description discerns the most important features of the hypersonic one-dimensional crystals forward to a detailed understanding, a precondition to engineer dispersion relations in such structures.

  8. Anomalous Temperature Dependence of the Band Gap in Black Phosphorus

    OpenAIRE

    Villegas, Cesar E. P.; Rocha, A. R.; Marini, Andrea

    2016-01-01

    Black Phosphorus (BP) has gained renewed attention due to its singular anisotropic electronic and optical properties that might be exploited for a wide range of technological applications. In this respect, the thermal properties are particularly important both to predict its room temperature operation and to determine its thermoelectric potential. From this point of view, one of the most spectacular and poorly understood phenomena is, indeed, the BP temperature-induced band-gap opening: when ...

  9. Hollow-core photonic band gap fibers for particle acceleration

    Directory of Open Access Journals (Sweden)

    Robert J. Noble

    2011-12-01

    Full Text Available Photonic band gap (PBG dielectric fibers with hollow cores are being studied both theoretically and experimentally for use as laser driven accelerator structures. The hollow core functions as both a longitudinal waveguide for the transverse-magnetic (TM accelerating fields and a channel for the charged particles. The dielectric surrounding the core is permeated by a periodic array of smaller holes to confine the mode, forming a photonic crystal fiber in which modes exist in frequency passbands, separated by band gaps. The hollow core acts as a defect which breaks the crystal symmetry, and so-called defect, or trapped modes having frequencies in the band gap will only propagate near the defect. We describe the design of 2D hollow-core PBG fibers to support TM defect modes with high longitudinal fields and high characteristic impedance. Using as-built dimensions of industrially made fibers, we perform a simulation analysis of prototype PBG fibers with dimensions appropriate for speed-of-light TM modes.

  10. Band gaps in periodically magnetized homogeneous anisotropic media

    Science.gov (United States)

    Merzlikin, A. M.; Levy, M.; Vinogradov, A. P.; Wu, Z.; Jalali, A. A.

    2010-11-01

    In [A. M. Merzlikin, A. P. Vinogradov, A. V. Dorofeenko, M. Inoue, M. Levy, A. B. Granovsky, Physica B 394 (2007) 277] it is shown that in anisotropic magnetophotonic crystal made of anisotropic dielectric layers and isotropic magneto-optical layers the magnetization leads to formation of additional band gaps (BG) inside the Brillouin zones. Due to the weakness of the magneto-optical effects the width of these BG is much smaller than that of usual BG forming on the boundaries of Brillouin zones. In the present communication we show that though the anisotropy suppresses magneto-optical effects. An anisotropic magnetophotonic crystal made of anisotropic dielectric layers and anisotropic magneto-optical; the width of additional BG may be much greater than the width of the usual Brillouin BG. Anisotropy tends to suppress Brillouin zone boundary band gap formation because the anisotropy suppresses magneto-optical properties, while degenerate band gap formation occurs around points of effective isotropy and is not suppressed.

  11. Band gap engineering of indium zinc oxide by nitrogen incorporation

    Energy Technology Data Exchange (ETDEWEB)

    Ortega, J.J., E-mail: jjosila@hotmail.com [Unidad Académica de Física, Universidad Autónoma de Zacatecas, Calzada Solidaridad esq. Paseo la Bufa, Fracc. Progreso, C.P. 98060 Zacatecas (Mexico); Doctorado Institucional de Ingeniería y Ciencia de Materiales, Universidad Autónoma de San Luis Potosí, Av. Salvador Nava, Zona Universitaria, C.P. 78270 San Luis Potosí (Mexico); Aguilar-Frutis, M.A.; Alarcón, G. [Centro de Investigación en Ciencia Aplicada y Tecnología Avanzada del Instituto Politécnico Nacional, Unidad Legaría, Calz. Legaría No. 694, Col. Irrigación, C.P. 11500 México D.F. (Mexico); Falcony, C. [Departamento de Física, Centro de Investigación y Estudios Avanzados del Instituto Politécnico Nacional campus Zacatenco, Av. Instituto Politécnico Nacional 2508, Col. San Pedro Zacatenco, C.P. 07360 México D.F. (Mexico); and others

    2014-09-15

    Highlights: • IZON thin films were deposited by RF reactive sputtering at room temperature. • The effects of nitrogen on physical properties of IZO were analyzed. • Optical properties of IZON were studied by SE and UV–vis spectroscopy. • Adachi and classical parameters were quantitative and qualitatively congruent. • Nitrogen induces a gradual narrowing band gap from 3.5 to 2.5 eV on IZON films. - Abstract: The effects of nitrogen incorporation in indium zinc oxide films, as grown by RF reactive magnetron sputtering, on the structural, electrical and optical properties were studied. It was determined that the variation of the N{sub 2}/Ar ratio, in the reactive gas flux, was directly proportional to the nitrogen percentage measured in the sample, and the incorporated nitrogen, which substituted oxygen in the films induces changes in the band gap of the films. This phenomenon was observed by measurement of absorption and transmission spectroscopy in conjunction with spectral ellipsometry. To fit the ellipsometry spectra, the classical and Adachi dispersion models were used. The obtained optical parameters presented notable changes related to the increment of the nitrogen in the film. The band gap narrowed from 3.5 to 2.5 eV as the N{sub 2}/Ar ratio was increased. The lowest resistivity obtained for these films was 3.8 × 10{sup −4} Ω cm with a carrier concentration of 5.1 × 10{sup 20} cm{sup −3}.

  12. Band gap engineering of indium zinc oxide by nitrogen incorporation

    International Nuclear Information System (INIS)

    Ortega, J.J.; Aguilar-Frutis, M.A.; Alarcón, G.; Falcony, C.

    2014-01-01

    Highlights: • IZON thin films were deposited by RF reactive sputtering at room temperature. • The effects of nitrogen on physical properties of IZO were analyzed. • Optical properties of IZON were studied by SE and UV–vis spectroscopy. • Adachi and classical parameters were quantitative and qualitatively congruent. • Nitrogen induces a gradual narrowing band gap from 3.5 to 2.5 eV on IZON films. - Abstract: The effects of nitrogen incorporation in indium zinc oxide films, as grown by RF reactive magnetron sputtering, on the structural, electrical and optical properties were studied. It was determined that the variation of the N 2 /Ar ratio, in the reactive gas flux, was directly proportional to the nitrogen percentage measured in the sample, and the incorporated nitrogen, which substituted oxygen in the films induces changes in the band gap of the films. This phenomenon was observed by measurement of absorption and transmission spectroscopy in conjunction with spectral ellipsometry. To fit the ellipsometry spectra, the classical and Adachi dispersion models were used. The obtained optical parameters presented notable changes related to the increment of the nitrogen in the film. The band gap narrowed from 3.5 to 2.5 eV as the N 2 /Ar ratio was increased. The lowest resistivity obtained for these films was 3.8 × 10 −4 Ω cm with a carrier concentration of 5.1 × 10 20 cm −3

  13. Transparent wide band gap crystals follow indirect allowed transition and bipolaron hopping mechanism

    Directory of Open Access Journals (Sweden)

    Feroz A. Mir

    2014-01-01

    Full Text Available Recently, we carried out structural, optical and dielectric studies on micro-crystals of Oxypeucedanin (C16H14O5, isolated from the roots of plant Prangos pabularia (Mir et al. (2014 [3,4]. The obtained trend in frequency exponent (s with frequency (ω indicates that the universal dynamic response is followed by this compound. From optical absorption spectroscopy, the optical band gap (Eg was estimated around 3.76 eV and system is showing indirect allowed transition. Using Eg in certain relation of s, a close value of s (as much close obtained by fitting ac conductivity was obtained. This method was further used for other similar systems and again same trend was obtained. So a general conclusion was made that the high transmitting wide band insulators or semiconductors may follow bipolaron hopping transport mechanism.

  14. Two-dimensional silica: Structural, mechanical properties, and strain-induced band gap tuning

    Energy Technology Data Exchange (ETDEWEB)

    Gao, Enlai; Xie, Bo [Applied Mechanics Laboratory, Department of Engineering Mechanics, and Center for Nano and Micro Mechanics, Tsinghua University, Beijing 100084 (China); Xu, Zhiping, E-mail: xuzp@tsinghua.edu.cn [Applied Mechanics Laboratory, Department of Engineering Mechanics, and Center for Nano and Micro Mechanics, Tsinghua University, Beijing 100084 (China); State Key Laboratory of Mechanics and Control of Mechanical Structures, Nanjing University of Aeronautics and Astronautics, Nanjing 210016 (China)

    2016-01-07

    Two-dimensional silica is of rising interests not only for its practical applications as insulating layers in nanoelectronics, but also as a model material to understand crystals and glasses. In this study, we examine structural and electronic properties of hexagonal and haeckelite phases of silica bilayers by performing first-principles calculations. We find that the corner-sharing SiO{sub 4} tetrahedrons in these two phases are locally similar. The robustness and resilience of these tetrahedrons under mechanical perturbation allow effective strain engineering of the electronic structures with band gaps covering a very wide range, from of that for insulators, to wide-, and even narrow-gap semiconductors. These findings suggest that the flexible 2D silica holds great promises in developing nanoelectronic devices with strain-tunable performance, and lay the ground for the understanding of crystalline and vitreous phases in 2D, where bilayer silica provides an ideal test-bed.

  15. Interactions between graphene oxide and wide band gap semiconductors

    International Nuclear Information System (INIS)

    Kawa, M; Podborska, A; Szaciłowski, K

    2016-01-01

    The graphene oxide (GO) and GO@TiO 2 nanocomposite have been synthesised by using modified Hummers method and ultrasonics respectively. The materials were characterized by using X-ray diffraction, Fourier transform infrared spectroscopy and UV-Vis absorption spectroscopy. It was found that the interaction between GO and TiO 2 affects the average interlayer spacing in carbonaceous material. The formation of bonds between various oxygen-containing functional groups and surface of titanium dioxide was investigated. One of them formed between the quinone structures (occur in graphene oxide) and titanium atoms exhibited 1.5 bond order. Furthermore the charge-transfer processes in GO@TiO 2 composite were observed. (paper)

  16. Electrophoretic formation of semiconductor layers with adjustable band gap

    Science.gov (United States)

    Shindrov, Alexander; Yuvchenko, Sergey; Vikulova, Maria; Tretyachenko, Elena; Zimnyakov, Dmitry; Gorokhovsky, Alexander

    2017-11-01

    The ceramic layers of the potassium polytitanates modified by transition metal salts were electrophoretically deposited onto the surface of glassy substrate coated with indium-tin oxide. The deposition allows obtaining a dense ceramic layer formed by composite agglomerates consisting of nanoscale particles with average size of 130-190 nm. The optical absorption spectra of the coatings modified in the mixtures of aqueous solutions of different transition metal salts were investigated. It was recognized that a bandgap value of these composites can be adjusted in a range from 1.4 to 2.3 eV depending the chemical composition of layered double hydroxide obtained during modification. This might be very promising for optoelectronic applications of such coatings due to an explicit control of optical properties.

  17. The Wide Band-Gap Semiconductors: A Brief Survey | Ottaviani ...

    African Journals Online (AJOL)

    ... the fields of power electronics, high-energy radiation detection and optoelectronics. ... Among these properties, a lower intrinsic carrier concentration than in silicon, a higher thermal conductivity, a larger saturated electron drift velocity and a ...

  18. Transport in bilayer and trilayer graphene: band gap engineering and band structure tuning

    Science.gov (United States)

    Zhu, Jun

    2014-03-01

    Controlling the stacking order of atomically thin 2D materials offers a powerful tool to control their properties. Linearly dispersed bands become hyperbolic in Bernal (AB) stacked bilayer graphene (BLG). Both Bernal (ABA) and rhombohedral (ABC) stacking occur in trilayer graphene (TLG), producing distinct band structures and electronic properties. A symmetry-breaking electric field perpendicular to the sample plane can further modify the band structures of BLG and TLG. In this talk, I will describe our experimental effort in these directions using dual-gated devices. Using thin HfO2 film deposited by ALD as gate dielectric, we are able to apply large displacement fields D > 6 V/nm and observe the opening and saturation of the field-induced band gap Eg in bilayer and ABC-stacked trilayer graphene, where the conduction in the mid gap changes by more than six decades. Its field and temperature dependence highlights the crucial role played by Coulomb disorder in facilitating hopping conduction and suppressing the effect of Eg in the tens of meV regime. In contrast, mid-gap conduction decreases with increasing D much more rapidly in clean h-BN dual-gated devices. Our studies also show the evolution of the band structure in ABA-stacked TLG, in particular the splitting of the Dirac-like bands in large D field and the signatures of two-band transport at high carrier densities. Comparison to theory reveals the need for more sophisticated treatment of electronic screening beyond self-consistent Hartree calculations to accurately predict the band structures of trilayer graphene and graphenic materials in general.

  19. Hydrogen production by Tuning the Photonic Band Gap with the Electronic Band Gap of TiO2

    KAUST Repository

    Waterhouse, G. I. N.

    2013-10-10

    Tuning the photonic band gap (PBG) to the electronic band gap (EBG) of Au/TiO2 catalysts resulted in considerable enhancement of the photocatalytic water splitting to hydrogen under direct sunlight. Au/TiO2 (PBG-357 nm) photocatalyst exhibited superior photocatalytic performance under both UV and sunlight compared to the Au/TiO2 (PBG-585 nm) photocatalyst and both are higher than Au/TiO2 without the 3 dimensionally ordered macro-porous structure materials. The very high photocatalytic activity is attributed to suppression of a fraction of electron-hole recombination route due to the co-incidence of the PBG with the EBG of TiO2 These materials that maintain their activity with very small amount of sacrificial agents (down to 0.5 vol.% of ethanol) are poised to find direct applications because of their high activity, low cost of the process, simplicity and stability.

  20. Hydrogen production by Tuning the Photonic Band Gap with the Electronic Band Gap of TiO2

    KAUST Repository

    Waterhouse, G. I. N.; Wahab, A. K.; Al-Oufi, M.; Jovic, V.; Anjum, Dalaver H.; Sun-Waterhouse, D.; Llorca, J.; Idriss, H.

    2013-01-01

    Tuning the photonic band gap (PBG) to the electronic band gap (EBG) of Au/TiO2 catalysts resulted in considerable enhancement of the photocatalytic water splitting to hydrogen under direct sunlight. Au/TiO2 (PBG-357 nm) photocatalyst exhibited superior photocatalytic performance under both UV and sunlight compared to the Au/TiO2 (PBG-585 nm) photocatalyst and both are higher than Au/TiO2 without the 3 dimensionally ordered macro-porous structure materials. The very high photocatalytic activity is attributed to suppression of a fraction of electron-hole recombination route due to the co-incidence of the PBG with the EBG of TiO2 These materials that maintain their activity with very small amount of sacrificial agents (down to 0.5 vol.% of ethanol) are poised to find direct applications because of their high activity, low cost of the process, simplicity and stability.

  1. Computational nano-materials design for high-TC ferromagnetism in wide-gap magnetic semiconductors

    International Nuclear Information System (INIS)

    Katayama-Yoshida, H.; Sato, K.; Fukushima, T.; Toyoda, M.; Kizaki, H.; Dinh, V.A.; Dederichs, P.H.

    2007-01-01

    We propose materials design of high-T C wide band-gap dilute magnetic semiconductors (DMSs) based on first-principles calculations by using the Korringa-Kohn-Rostoker coherent potential approximation (KKR-CPA) method. First, we discuss a unified physical picture of ferromagnetism in II-VI and III-V DMSs and show that DMS family is categorized into two groups depending on the electronic structure. One is the system where Zener's double exchange mechanism dominates in the ferromagnetic interaction, and in the other systems Zener's p-d exchange mechanism dominates. Next, we develop an accurate method for T C calculation for the DMSs and show that the mean field approximation completely fails to predict Curie temperature of DMS in particular for wide-gap DMS where the exchange interaction is short-ranged. The calculated T C of homogeneous DMSs by using the present method agrees very well with available experimental values. For more realistic material design, we simulate spinodal nano-decomposition by applying the Monte Carlo method to the Ising model with ab initio chemical pair interactions between magnetic impurities in DMS. It is found that by controlling the dimensionality of the decomposition various characteristic phases occur in DMS such as 3D Dairiseki-phase and 1D Konbu-phase, and it is suggested that super-paramagnetic blocking phenomena should be important to understand the magnetism of wide-gap DMS. Based on the present simulations for spinodal nano-decomposition, we propose a new crystal growth method of positioning by seeding and shape controlling method in 100 Tera-bit density of nano-magnets in the semiconductor matrix with high-T C (or high-T B )

  2. Electron Elevator: Excitations across the Band Gap via a Dynamical Gap State.

    Science.gov (United States)

    Lim, A; Foulkes, W M C; Horsfield, A P; Mason, D R; Schleife, A; Draeger, E W; Correa, A A

    2016-01-29

    We use time-dependent density functional theory to study self-irradiated Si. We calculate the electronic stopping power of Si in Si by evaluating the energy transferred to the electrons per unit path length by an ion of kinetic energy from 1 eV to 100 keV moving through the host. Electronic stopping is found to be significant below the threshold velocity normally identified with transitions across the band gap. A structured crossover at low velocity exists in place of a hard threshold. An analysis of the time dependence of the transition rates using coupled linear rate equations enables one of the excitation mechanisms to be clearly identified: a defect state induced in the gap by the moving ion acts like an elevator and carries electrons across the band gap.

  3. Nonequilibrium Green's function formulation of quantum transport theory for multi-band semiconductors

    International Nuclear Information System (INIS)

    Zhao, Peiji; Horing, Norman J.M.; Woolard, Dwight L.; Cui, H.L.

    2003-01-01

    We present a nonequilibrium Green's function formulation of many-body quantum transport theory for multi-band semiconductor systems with a phonon bath. The equations are expressed exactly in terms of single particle nonequilibrium Green's functions and self-energies, treating the open electron-hole system in weak interaction with the bath. A decoupling technique is employed to separate the individual band Green's function equations of motion from one another, with the band-band interaction effects embedded in ''cross-band'' self-energies. This nonequilibrium Green's function formulation of quantum transport theory is amenable to solution by parallel computing because of its formal decoupling with respect to inter-band interactions. Moreover, this formulation also permits coding the simulator of an n-band semiconductor in terms of that for an (n-1)-band system, in step with the current tendency and development of programming technology. Finally, the focus of these equations on individual bands provides a relatively direct route for the determination of carrier motion in energy bands, and to delineate the influence of intra- and inter-band interactions. A detailed description is provided for three-band semiconductor systems

  4. Band Edge Dynamics and Multiexciton Generation in Narrow Band Gap HgTe Nanocrystals.

    Science.gov (United States)

    Livache, Clément; Goubet, Nicolas; Martinez, Bertille; Jagtap, Amardeep; Qu, Junling; Ithurria, Sandrine; Silly, Mathieu G; Dubertret, Benoit; Lhuillier, Emmanuel

    2018-04-11

    Mercury chalcogenide nanocrystals and especially HgTe appear as an interesting platform for the design of low cost mid-infrared (mid-IR) detectors. Nevertheless, their electronic structure and transport properties remain poorly understood, and some critical aspects such as the carrier relaxation dynamics at the band edge have been pushed under the rug. Some of the previous reports on dynamics are setup-limited, and all of them have been obtained using photon energy far above the band edge. These observations raise two main questions: (i) what are the carrier dynamics at the band edge and (ii) should we expect some additional effect (multiexciton generation (MEG)) as such narrow band gap materials are excited far above the band edge? To answer these questions, we developed a high-bandwidth setup that allows us to understand and compare the carrier dynamics resonantly pumped at the band edge in the mid-IR and far above the band edge. We demonstrate that fast (>50 MHz) photoresponse can be obtained even in the mid-IR and that MEG is occurring in HgTe nanocrystal arrays with a threshold around 3 times the band edge energy. Furthermore, the photoresponse can be effectively tuned in magnitude and sign using a phototransistor configuration.

  5. Correlation functions and susceptibilities of photonics band gap reservoirs

    International Nuclear Information System (INIS)

    Konopka, M.

    1998-01-01

    We investigate quantum statistical properties of photonic band gap reservoirs in terms of correlation functions and susceptibilities in time and spectral domains. Typical features are oscillations of the time-dependent correlation functions and susceptibilities. This is because photonic bad gap reservoirs are intrinsically non-Markovian reservoirs. The results help us to understand better how intrinsic quantum-statistical properties of a reservoir influence dynamics of an atom interacting with this reservoir. Boundary conditions influence time and spectral properties of the electromagnetic field. This well-known fact has a great importance in optics and generally in electromagnetism. Specific examples are resonators used in laser technique and cavity electrodynamics. In quantum optics high-Q micro cavities are used for single-atom experiments when an atom can interact in a coherent way with an electromagnetic field which has its mode structure totally different from those in free space. In particular, interaction of an (effectively) two-level atom with a single-mode cavity field was observed in the region of microwaves (with the wavelength about 1 cm). In 1987 Yablonovitch and John independently proposed that certain periodic dielectric structures can present forbidden frequency gaps (or pseudo gaps in partially disordered structures) for transverse modes. Such periodic structures were named 'photonic band structures' or 'photonic crystals', in analogy with electronic crystals which also have a (forbidden) gap for electronic energy. For true photonic crystals the basic property of blocking electromagnetic wave propagation must be fulfilled for all waves within some frequency range, i.e. for all wavevector and polarization directions

  6. Interface relaxation and band gap shift in epitaxial layers

    Directory of Open Access Journals (Sweden)

    Ziming Zhu

    2012-12-01

    Full Text Available Although it is well known that the interface relaxation plays the crucial role for the electronic properties in semiconductor epitaxial layers, there is lack of a clear definition of relationship between interfacial bond-energy variation and interface bond-nature-factor (IBNF in epitaxial layers before and after relaxation. Here we establish an analytical method to shed light on the relationship between the IBNF and the bond-energy change, as well as the relation with band offset in epitaxial layers from the perspective of atomic-bond-relaxation consideration and continuum mechanics. The theoretical predictions are consistent with the available evidences, which provide an atomistic understanding on underlying mechanism of interface effect in epitaxial nanostructures. Thus, it will be helpful for opening up to tailor physical-chemical properties of the epitaxial nanostructures to the desired specifications.

  7. Mechanism of photonic band gap, optical properties, tuning and applications

    International Nuclear Information System (INIS)

    Tiwari, A.; Johri, M.

    2006-05-01

    Mechanism of occurrence of Photonic Band Gap (PBG) is presented for 3-D structure using close packed face centered cubic lattice. Concepts and our work, specifically optical properties of 3-D photonic crystal, relative width, filling fraction, effective refractive index, alternative mechanism of photonic band gap scattering strength and dielectric contrast, effect of fluctuations and minimum refractive index contrast, are reported. The temperature tuning and anisotropy of nematic and ferroelectric liquid crystal infiltrated opal for different phase transitions are given. Effective dielectric constant with filling fraction using Maxwell Garnet theory (MG), multiple modified Maxwell Garnet (MMMG) and Effective Medium theory (EM) and results are compared with experiment to understand the occurrence of PBG. Our calculations of Lamb shifts including fluctuations are given and compared with those of literature values. We have also done band structure calculations including anisotropy and compared isotropic characteristic of liquid crystal. A possibility of lowest refractive index contrast useful for the fabrication of PBG is given. Our calculations for relative width as a function of refractive index contrast are reported and comparisons with existing theoretical and experimental optimal values are briefed. Applications of photonic crystals are summarized. The investigations conducted on PBG materials and reported here may pave the way for understanding the challenges in the field of PBG. (author)

  8. Effect of hydrogenation on the band gap of graphene nano-flakes

    International Nuclear Information System (INIS)

    Tachikawa, Hiroto; Iyama, Tetsuji; Kawabata, Hiroshi

    2014-01-01

    The effects of hydrogenation on the band gap of graphene have been investigated by means of density functional theory method. It is generally considered that the band gap increases with increasing coverage of hydrogen atom on the graphene. However, the present study shows that the band gap decreases first with increasing hydrogen coverage and reaches the lowest value at finite coverage (γ = 0.3). Next, the band gap increases to that of insulator with coverage from 0.3 to 1.0. This specific feature of the band gap is reasonably explained by broken symmetry model and the decrease of pi-conjugation. The electronic states of hydrogenated graphene are discussed. - Highlights: • Density functional theory calculations were carried out for hydrogen on graphene • Effects of hydrogenation on the band gap of graphene were examined. • The band gap showed a minimum at a finite coverage. • Mechanism of specific band gap feature was discussed

  9. CZTS stoichiometry effects on the band gap energy

    International Nuclear Information System (INIS)

    Malerba, Claudia; Biccari, Francesco; Azanza Ricardo, Cristy Leonor; Valentini, Matteo; Chierchia, Rosa; Müller, Melanie; Santoni, Antonino; Esposito, Emilia; Mangiapane, Pietro; Scardi, Paolo; Mittiga, Alberto

    2014-01-01

    Highlights: • CZTS films with different compositions were grown from stacked-layer precursors. • The band-gap energy varies from 1.48 to 1.63 eV as the [Sn]/[Cu] ratio increases. • The Zn content seems not to be a critical parameter for the optical properties. • PDS data show an increase of the sub-gap absorption as the Sn content is reduced. • Formation of defects at low Sn content was proposed to explain the Eg variation. -- Abstract: The considerable spread of Cu 2 ZnSnS 4 (CZTS) optical properties reported in the literature is discussed in terms of material stoichiometry. To this purpose, kesterite thin films were prepared by sulfurization of multilayered precursors of ZnS, Cu and Sn, changing the relative amounts to obtain CZTS layers with different compositions. X-Ray Diffraction (XRD), Energy Dispersive X-Ray (EDX) spectroscopy, X-Ray Photoelectron Spectroscopy (XPS) and Raman spectroscopy were used for structural and compositional analysis. XRD quantitative phase analysis provides the amount of spurious phases and information on Sn-site occupancy. The optical properties were investigated by spectrophotometric and Photothermal Deflection Spectroscopy (PDS) measurements to assess the absorption coefficient of samples with different compositions. The PDS data show an increase of the sub-band absorption as the Sn content decreases. The results are interpreted assuming the formation of additional defects as the tin content is reduced. Those defects can also be responsible for the decrease of the band gap energy value as the Sn/Cu ratio is decreased

  10. Photonic band gap spectra in Octonacci metamaterial quasicrystals

    Science.gov (United States)

    Brandão, E. R.; Vasconcelos, M. S.; Albuquerque, E. L.; Fulco, U. L.

    2017-02-01

    In this work we study theoretically the photonic band gap spectra for a one-dimensional quasicrystal made up of SiO2 (layer A) and a metamaterial (layer B) organized following the Octonacci sequence, where its nth-stage Sn is given by the inflation rule Sn =Sn - 1Sn - 2Sn - 1 for n ≥ 3 , with initial conditions S1 = A and S2 = B . The metamaterial is characterized by a frequency dependent electric permittivity ε(ω) and magnetic permeability μ(ω) . The polariton dispersion relation is obtained analytically by employing a theoretical calculation based on a transfer-matrix approach. A quantitative analysis of the spectra is then discussed, stressing the distribution of the allowed photonic band widths for high generations of the Octonacci structure, which depict a self-similar scaling property behavior, with a power law depending on the common in-plane wavevector kx .

  11. Nonlinear Bloch waves in metallic photonic band-gap filaments

    International Nuclear Information System (INIS)

    Kaso, Artan; John, Sajeev

    2007-01-01

    We demonstrate the occurrence of nonlinear Bloch waves in metallic photonic crystals (PCs). These periodically structured filaments are characterized by an isolated optical pass band below an effective plasma gap. The pass band occurs in a frequency range where the metallic filament exhibits a negative, frequency-dependent dielectric function and absorption loss. The metallic losses are counterbalanced by gain in two models of inhomogeneously broadened nonlinear oscillators. In the first model, we consider close-packed quantum dots that fill the void regions of a two-dimensional (2D) metallic PC, and whose inhomogeneously broadened emission spectrum spans the original optical pass band of the bare filament. In the second model, we consider thin (10-50 nm) layers of inhomogeneously broadened two-level resonators, with large dipole oscillator strength, that cover the interior surfaces of 2D metallic (silver and tungsten) PCs. These may arise from localized surface plasmon resonances due to small metal particles or an otherwise rough metal surface. For simplicity, we treat electromagnetic modes with electric field perpendicular to the plane of metal periodicity. In both models, a pumping threshold of the resonators is found, above which periodic nonlinear solutions of Maxwell's equations with purely real frequency within the optical pass band emerge. These nonlinear Bloch waves exhibit a laserlike input pumping to output amplitude characteristic. For strong surface resonances, these nonlinear waves may play a role in light emission from a hot tungsten (suitably microstructured) filament

  12. Nonlinear Bloch waves in metallic photonic band-gap filaments

    Science.gov (United States)

    Kaso, Artan; John, Sajeev

    2007-11-01

    We demonstrate the occurrence of nonlinear Bloch waves in metallic photonic crystals (PCs). These periodically structured filaments are characterized by an isolated optical pass band below an effective plasma gap. The pass band occurs in a frequency range where the metallic filament exhibits a negative, frequency-dependent dielectric function and absorption loss. The metallic losses are counterbalanced by gain in two models of inhomogeneously broadened nonlinear oscillators. In the first model, we consider close-packed quantum dots that fill the void regions of a two-dimensional (2D) metallic PC, and whose inhomogeneously broadened emission spectrum spans the original optical pass band of the bare filament. In the second model, we consider thin (10 50 nm) layers of inhomogeneously broadened two-level resonators, with large dipole oscillator strength, that cover the interior surfaces of 2D metallic (silver and tungsten) PCs. These may arise from localized surface plasmon resonances due to small metal particles or an otherwise rough metal surface. For simplicity, we treat electromagnetic modes with electric field perpendicular to the plane of metal periodicity. In both models, a pumping threshold of the resonators is found, above which periodic nonlinear solutions of Maxwell’s equations with purely real frequency within the optical pass band emerge. These nonlinear Bloch waves exhibit a laserlike input pumping to output amplitude characteristic. For strong surface resonances, these nonlinear waves may play a role in light emission from a hot tungsten (suitably microstructured) filament.

  13. Influence of humidity on the graphene band gap

    International Nuclear Information System (INIS)

    Zakaryan, H.A.; Aroutiounian, V.M.

    2015-01-01

    Influences of the humidity on graphene properties are studied and comparisons of graphene and polymer humidity sensors are carried out. Graphene sensors have remarkable response compare to nanoporous polymer membranes. The resistance of polymer sensors is 150 GOhm and decreases in 7.5 times at 60 per cent of the relative humidity. For graphene, resistance drops 4 times starting from ~100 kOhm. This is connected with the extension of graphene band gap. The reason of this is adsorbed water, which can create defects in the lattice or can transfer charge which depends on relative position of HOMO/LUMO of water and Dirac point of graphene

  14. Flexible design of band gaps in the biopolymer photonic crystals

    International Nuclear Information System (INIS)

    Savić-Šević, S

    2012-01-01

    One-dimensional photonic crystals (PC) are fabricated in dichromate-sensitized biopolymer as volume holograms. The flexibility of the PC band gap (BG) parameters was investigated. The spectral position of a BG can be varied by changing the exposure for two concentrations of sensitizer during the fabrication process. The spectral measurements show that the BG centre shifts towards longer wavelengths with decreasing exposure and concentration of the sensitizer. A tuning of the position of the BG for about 120 nm was obtained.

  15. Unexpected Magnetic Semiconductor Behavior in Zigzag Phosphorene Nanoribbons Driven by Half-Filled One Dimensional Band

    Science.gov (United States)

    Du, Yongping; Liu, Huimei; Xu, Bo; Sheng, Li; Yin, Jiang; Duan, Chun-Gang; Wan, Xiangang

    2015-01-01

    Phosphorene, as a novel two-dimensional material, has attracted a great interest due to its novel electronic structure. The pursuit of controlled magnetism in Phosphorene in particular has been persisting goal in this area. In this paper, an antiferromagnetic insulating state has been found in the zigzag phosphorene nanoribbons (ZPNRs) from the comprehensive density functional theory calculations. Comparing with other one-dimensional systems, the magnetism in ZPNRs display several surprising characteristics: (i) the magnetic moments are antiparallel arranged at each zigzag edge; (ii) the magnetism is quite stable in energy (about 29 meV/magnetic-ion) and the band gap is big (about 0.7 eV); (iii) the electronic and magnetic properties is almost independent on the width of nanoribbons; (iv) a moderate compressive strain will induce a magnetic to nonmagnetic as well as semiconductor to metal transition. All of these phenomena arise naturally due to one unique mechanism, namely the electronic instability induced by the half-filled one-dimensional bands which cross the Fermi level at around π/2a. The unusual electronic and magnetic properties in ZPNRs endow them possible potential for the applications in nanoelectronic devices. PMID:25747727

  16. Grain size dependent optical band gap of CdI2 films

    Indian Academy of Sciences (India)

    Unknown

    absorption data near band edge can be fitted to an indirect band gap of 3 eV. The dependence of band gap ... while to carry out the optical studies on CdI2 films in order to .... replotted as (αhν)1/2 vs hν to determine indirect gap as shown in the ...

  17. Wave propagation in ordered, disordered, and nonlinear photonic band gap materials

    Energy Technology Data Exchange (ETDEWEB)

    Lidorikis, Elefterios [Iowa State Univ., Ames, IA (United States)

    1999-12-10

    Photonic band gap materials are artificial dielectric structures that give the promise of molding and controlling the flow of optical light the same way semiconductors mold and control the electric current flow. In this dissertation the author studied two areas of photonic band gap materials. The first area is focused on the properties of one-dimensional PBG materials doped with Kerr-type nonlinear material, while, the second area is focused on the mechanisms responsible for the gap formation as well as other properties of two-dimensional PBG materials. He first studied, in Chapter 2, the general adequacy of an approximate structure model in which the nonlinearity is assumed to be concentrated in equally-spaced very thin layers, or 6-functions, while the rest of the space is linear. This model had been used before, but its range of validity and the physical reasons for its limitations were not quite clear yet. He performed an extensive examination of many aspects of the model's nonlinear response and comparison against more realistic models with finite-width nonlinear layers, and found that the d-function model is quite adequate, capturing the essential features in the transmission characteristics. The author found one exception, coming from the deficiency of processing a rigid bottom band edge, i.e. the upper edge of the gaps is always independent of the refraction index contrast. This causes the model to miss-predict that there are no soliton solutions for a positive Kerr-coefficient, something known to be untrue.

  18. Opening complete band gaps in two dimensional locally resonant phononic crystals

    Science.gov (United States)

    Zhou, Xiaoling; Wang, Longqi

    2018-05-01

    Locally resonant phononic crystals (LRPCs) which have low frequency band gaps attract a growing attention in both scientific and engineering field recently. Wide complete locally resonant band gaps are the goal for researchers. In this paper, complete band gaps are achieved by carefully designing the geometrical properties of the inclusions in two dimensional LRPCs. The band structures and mechanisms of different types of models are investigated by the finite element method. The translational vibration patterns in both the in-plane and out-of-plane directions contribute to the full band gaps. The frequency response of the finite periodic structures demonstrate the attenuation effects in the complete band gaps. Moreover, it is found that the complete band gaps can be further widened and lowered by increasing the height of the inclusions. The tunable properties by changing the geometrical parameters provide a good way to open wide locally resonant band gaps.

  19. Formation of Electron Strings in Narrow Band Polar Semiconductors

    Science.gov (United States)

    Kusmartsev, F. V.

    2000-01-01

    We show that linear electron strings may arise in polar semiconductors. A single string consists of M spinless fermions trapped by an extended polarization well of a cigar shape. Inside the string the particles are free although they interact with each other via Coulomb forces. The strings arise as a result of an electronic phase separation associated with an instability of small adiabatic polarons. We have found the length of the string which depends on dielectric constants of semiconductors. The appearance of these electron strings may have an impact on the effect of stripe formation observed in a variety of high- Tc experiments.

  20. Photonic-band-gap gyrotron amplifier with picosecond pulses

    Science.gov (United States)

    Nanni, Emilio A.; Jawla, Sudheer; Lewis, Samantha M.; Shapiro, Michael A.; Temkin, Richard J.

    2017-12-01

    We report the amplification of 250 GHz pulses as short as 260 ps without observation of pulse broadening using a photonic-band-gap circuit gyrotron traveling-wave-amplifier. The gyrotron amplifier operates with a device gain of 38 dB and an instantaneous bandwidth of 8 GHz. The operational bandwidth of the amplifier can be tuned over 16 GHz by adjusting the operating voltage of the electron beam and the magnetic field. The amplifier uses a 30 cm long photonic-band-gap interaction circuit to confine the desired TE03-like operating mode while suppressing lower order modes which can result in undesired oscillations. The circuit gain is >55 dB for a beam voltage of 23 kV and a current of 700 mA. These results demonstrate the wide bandwidths and a high gain achievable with gyrotron amplifiers. The amplification of picosecond pulses of variable lengths, 260-800 ps, shows good agreement with the theory using the coupled dispersion relation and the gain-spectrum of the amplifier as measured with quasi-CW input pulses.

  1. Complex periodic potentials with a finite number of band gaps

    International Nuclear Information System (INIS)

    Khare, Avinash; Sukhatme, Uday

    2006-01-01

    We obtain several new results for the complex generalized associated Lame potential V(x)=a(a+1)m sn 2 (y,m)+b(b+1)m sn 2 (y+K(m),m)+f(f+1)m sn 2 (y+K(m)+iK ' (m),m)+g(g+1)m sn 2 (y+iK ' (m),m), where y≡x-K(m)/2-iK ' (m)/2, sn(y,m) is the Jacobi elliptic function with modulus parameter m, and there are four real parameters a,b,f,g. First, we derive two new duality relations which, when coupled with a previously obtained duality relation, permit us to relate the band edge eigenstates of the 24 potentials obtained by permutations of the parameters a,b,f,g. Second, we pose and answer the question: how many independent potentials are there with a finite number 'a' of band gaps when a,b,f,g are integers and a≥b≥f≥g≥0? For these potentials, we clarify the nature of the band edge eigenfunctions. We also obtain several analytic results when at least one of the four parameters is a half-integer. As a by-product, we also obtain new solutions of Heun's differential equation

  2. Theoretical evaluation of maximum electric field approximation of direct band-to-band tunneling Kane model for low bandgap semiconductors

    Science.gov (United States)

    Dang Chien, Nguyen; Shih, Chun-Hsing; Hoa, Phu Chi; Minh, Nguyen Hong; Thi Thanh Hien, Duong; Nhung, Le Hong

    2016-06-01

    The two-band Kane model has been popularly used to calculate the band-to-band tunneling (BTBT) current in tunnel field-effect transistor (TFET) which is currently considered as a promising candidate for low power applications. This study theoretically clarifies the maximum electric field approximation (MEFA) of direct BTBT Kane model and evaluates its appropriateness for low bandgap semiconductors. By analysing the physical origin of each electric field term in the Kane model, it has been elucidated in the MEFA that the local electric field term must be remained while the nonlocal electric field terms are assigned by the maximum value of electric field at the tunnel junction. Mathematical investigations have showed that the MEFA is more appropriate for low bandgap semiconductors compared to high bandgap materials because of enhanced tunneling probability in low field regions. The appropriateness of the MEFA is very useful for practical uses in quickly estimating the direct BTBT current in low bandgap TFET devices.

  3. Gap deformation and classical wave localization in disordered two-dimensional photonic-band-gap materials

    International Nuclear Information System (INIS)

    Lidorikis, E.; Sigalas, M. M.; Economou, E. N.; Soukoulis, C. M.

    2000-01-01

    By using two ab initio numerical methods, we study the effects that disorder has on the spectral gaps and on wave localization in two-dimensional photonic-band-gap materials. We find that there are basically two different responses depending on the lattice realization (solid dielectric cylinders in air or vice versa), the wave polarization, and the particular form under which disorder is introduced. Two different pictures for the photonic states are employed, the ''nearly free'' photon and the ''strongly localized'' photon. These originate from the two different mechanisms responsible for the formation of the spectral gaps, i.e., multiple scattering and single scatterer resonances, and they qualitatively explain our results. (c) 2000 The American Physical Society

  4. Spin-dependent recombination processes in wide band gap II-Mn-VI compounds

    International Nuclear Information System (INIS)

    Godlewski, M.; Yatsunenko, S.; Khachapuridze, A.; Ivanov, V.Yu.

    2004-01-01

    Mechanisms of optical detection of magnetic resonance in wide band gap II-Mn-VI diluted magnetic semiconductor (DMS) are discussed based on the results of photoluminescence (PL), PL kinetics, electron spin resonance (ESR) and optically detected magnetic resonance (ODMR) and optically detected cyclotron resonance (ODCR) investigations. Spin-dependent interactions between localized spins of Mn 2+ ions and spins/magnetic moments of free, localized or bound carriers are responsible for the observed ODMR signals. We conclude that these interactions are responsible for the observed rapid shortening of the PL decay time of 4 T 1 → 6 A 1 intra-shell emission of Mn 2+ ions and also for the observed delocalization of excitons in low dimensional structures

  5. Band-gap engineering and comparative investigation of Ti2Nb10O29 photocatalysts obtained by Various synthetic routes

    Science.gov (United States)

    Xie, Meiling; Zhu, Hekai; Fang, Minghao; Huang, Zhaohui; Liu, Yan'gai; Wu, Xiaowen

    2018-03-01

    Ti2Nb10O29 photocatalysts were successfully synthesized by three different methods. Ti2Nb10O29 fabricated by the solvothermal method (ST-TNO) exhibited unique microspheres compared to the larger irregular particles observed for the samples annealed in air (Air-TNO) and Ar (Ar-TNO). X-ray Photoelectron Spectroscopy (XPS) results revealed that a partial reduction process from Ti4+ into Ti3+ occurs in Ar-TNO, because of the introduction of oxygen defects. Ar-TNO exhibited visible-light absorption with a band gap of 2.85 eV, while the absorption edges of Air-TNO and ST-TNO were approximately 400 nm. Under UV light irradiation (λ semiconductors. Moreover, the novel semiconductor photocatalyst can be further applied for constructing the heterojunction and designing the band structure.

  6. Esaki Diodes in van der Waals Heterojunctions with Broken-Gap Energy Band Alignment.

    Science.gov (United States)

    Yan, Rusen; Fathipour, Sara; Han, Yimo; Song, Bo; Xiao, Shudong; Li, Mingda; Ma, Nan; Protasenko, Vladimir; Muller, David A; Jena, Debdeep; Xing, Huili Grace

    2015-09-09

    van der Waals (vdW) heterojunctions composed of two-dimensional (2D) layered materials are emerging as a solid-state materials family that exhibits novel physics phenomena that can power a range of electronic and photonic applications. Here, we present the first demonstration of an important building block in vdW solids: room temperature Esaki tunnel diodes. The Esaki diodes were realized in vdW heterostructures made of black phosphorus (BP) and tin diselenide (SnSe2), two layered semiconductors that possess a broken-gap energy band offset. The presence of a thin insulating barrier between BP and SnSe2 enabled the observation of a prominent negative differential resistance (NDR) region in the forward-bias current-voltage characteristics, with a peak to valley ratio of 1.8 at 300 K and 2.8 at 80 K. A weak temperature dependence of the NDR indicates electron tunneling being the dominant transport mechanism, and a theoretical model shows excellent agreement with the experimental results. Furthermore, the broken-gap band alignment is confirmed by the junction photoresponse, and the phosphorus double planes in a single layer of BP are resolved in transmission electron microscopy (TEM) for the first time. Our results represent a significant advance in the fundamental understanding of vdW heterojunctions and broaden the potential applications of 2D layered materials.

  7. Calculating the optical properties of defects and surfaces in wide band gap materials

    Science.gov (United States)

    Deák, Peter

    2018-04-01

    The optical properties of a material critically depend on its defects, and understanding that requires substantial and accurate input from theory. This paper describes recent developments in the electronic structure theory of defects in wide band gap materials, where the standard local or semi-local approximations of density functional theory fail. The success of the HSE06 screened hybrid functional is analyzed in case of Group-IV semiconductors and TiO2, and shown that it is the consequence of error compensation between semi-local and non-local exchange, resulting in a proper derivative discontinuity (reproduction of the band gap) and a total energy which is a linear function of the fractional occupation numbers (removing most of the electron self-interaction). This allows the calculation of electronic transitions with accuracy unseen before, as demonstrated on the single-photon emitter NV(-) center in diamond and on polaronic states in TiO2. Having a reliable tool for electronic structure calculations, theory can contribute to the understanding of complicated cases of light-matter interaction. Two examples are considered here: surface termination effects on the blinking and bleaching of the light-emission of the NV(-) center in diamond, and on the efficiency of photocatalytic water-splitting by TiO2. Finally, an outlook is presented for the application of hybrid functionals in other materials, as, e.g., ZnO, Ga2O3 or CuGaS2.

  8. Band-gap tunability and dynamical instability in strained monolayer and bilayer phosphorenes

    International Nuclear Information System (INIS)

    Huang, G Q; Xing, Z W

    2015-01-01

    Very recently, field-effect transistors based on few-layer phosphorene crystals with a thickness of down to a few nanometres were successfully fabricated, triggering interest in this new functional two-dimensional material. In this work, we apply first-principles calculations to studying the evolution of electronic and phononic structures with out-of-plane strain for monolayer and bilayer phosphorenes. It is found that the vertical stress can be used to tune the band gap of a semiconducting phosphorene in a wide range. On the other hand, the vertical stress can make the phosphorene lattice become dynamically unstable and surface reconstruction or structural phase transition may occur. Due to the interlayer van der Waals coupling, the dynamically stable range of bilayer phosphorene under vertical stress is wider than that of monolayer phosphorene. It is proposed whether or not a semiconductor-semimetal transition occurring in a strained phosphorene is determined not only by its band gap closing, but also by its lattice stability against strain. This information is essential for the strain engineering of phosphorene and future device fabrication. (paper)

  9. The dynamics of a photonic band gap in 2D Si-based photonic crystals

    International Nuclear Information System (INIS)

    Glushko, O.Je.; Karachevtseva, L.A.

    2006-01-01

    The theoretical investigations of the photonic band structure of two-dimensional photonic crystals for the off-plane propagation of electromagnetic waves and the influence of a surface layer on the position and width of photonic band gaps are carried out. The experimentally measured width of a photonic band gap and the dispersion for two-dimensional silicon structures at the off-plane propagation of an electromagnetic wave correlate with the theoretical band gap position and width

  10. The band gap variation of a two dimensional binary locally resonant structure in thermal environment

    Directory of Open Access Journals (Sweden)

    Zhen Li

    2017-01-01

    Full Text Available In this study, the numerical investigation of thermal effect on band gap dynamical characteristic for a two-dimensional binary structure composed of aluminum plate periodically filled with nitrile rubber cylinder is presented. Initially, the band gap of the binary structure variation trend with increasing temperature is studied by taking the softening effect of thermal stress into account. A breakthrough is made which found the band gap being narrower and shifting to lower frequency in thermal environment. The complete band gap which in higher frequency is more sensitive to temperature that it disappears with temperature increasing. Then some new transformed models are created by changing the height of nitrile rubber cylinder from 1mm to 7mm. Simulations show that transformed model can produce a wider band gap (either flexure or complete band gap. A proper forbidden gap of elastic wave can be utilized in thermal environment although both flexure and complete band gaps become narrower with temperature. Besides that, there is a zero-frequency flat band appearing in the first flexure band, and it becomes broader with temperature increasing. The band gap width decreases trend in thermal environment, as well as the wider band gap induced by the transformed model with higher nitrile rubber cylinder is useful for the design and application of phononic crystal structures in thermal environment.

  11. Ferroelectric inverse opals with electrically tunable photonic band gap

    International Nuclear Information System (INIS)

    Li Bo; Zhou Ji; Li Longtu; Wang Xingjun; Liu Xiaohan; Zi Jian

    2003-01-01

    We present a scheme for tuning the photonic band gap (PBG) by an external electric field in a ferroelectric inverse opal structure. The inverse opals, consisting of ferroelectric (Pb,La)(Zr,Ti)O 3 (PLZT) ceramics, were synthesized by a sol-gel process. Optical reflection spectra show that the PBG of the PLZT inverse opals shifts continuously with the change in the applied electric field. As the photonic crystals (PCs) consist of the high-refractive-index constituent and possess an 'all-solid' structure, it should supply a more reliable mode to tune the PBG by the electric field for the superprism effect in PCs. It should be of high interest in device applications

  12. Analysis of photonic band-gap structures in stratified medium

    DEFF Research Database (Denmark)

    Tong, Ming-Sze; Yinchao, Chen; Lu, Yilong

    2005-01-01

    in electromagnetic and microwave applications once the Maxwell's equations are appropriately modeled. Originality/value - The method validates its values and properties through extensive studies on regular and defective 1D PBG structures in stratified medium, and it can be further extended to solving more......Purpose - To demonstrate the flexibility and advantages of a non-uniform pseudo-spectral time domain (nu-PSTD) method through studies of the wave propagation characteristics on photonic band-gap (PBG) structures in stratified medium Design/methodology/approach - A nu-PSTD method is proposed...... in solving the Maxwell's equations numerically. It expands the temporal derivatives using the finite differences, while it adopts the Fourier transform (FT) properties to expand the spatial derivatives in Maxwell's equations. In addition, the method makes use of the chain-rule property in calculus together...

  13. Probing the Electronic Structure and Band Gap Evolution of Titanium Oxide Clusters (TiO2)n- (n=1-10) Using Photoelectron Spectroscopy

    International Nuclear Information System (INIS)

    Zhai, Hua-jin; Wang, Lai S.

    2007-01-01

    TiO2 is a wide-band gap semiconductor and it is an important material for photocatalysis. Here we report an experimental investigation of the electronic structure of (TiO2)n clusters and how their band gap evolves as a function of size using anion photoelectron spectroscopy (PES). PES spectra of (TiO2)n- clusters for n = 1-10 have been obtained at 193 (6.424 eV) and 157 nm (7.866 eV). The high photon energy at 157 nm allows the band gap of the TiO2 clusters to be clearly revealed up to n = 10. The band gap is observed to be strongly size-dependent for n 1 appears to be localized in a tricoordinated Ti atom, creating a single Ti3+ site and making these clusters ideal molecular models for mechanistic understanding of TiO2 surface defects and photocatalytic properties

  14. Determination of the band gap of TiO2-Al2O3 films as a function of processing parameters

    International Nuclear Information System (INIS)

    Barajas-Ledesma, E.; Garcia-Benjume, M.L.; Espitia-Cabrera, I.; Ortiz-Gutierrez, M.; Espinoza-Beltran, F.J.; Mostaghimi, J.; Contreras-Garcia, M.E.

    2010-01-01

    In this work the study of band gap is based on the processing parameters and was calculated using the Indirect Transition Model. An experimental design was done, in order to have a sequence of 18 samples to analyze. The alumina doped titania thin films were prepared by combining electrophoretic deposition (EPD) with sputtering. The addition of alumina to the titania was with the purpose to reduce the band gap of the semiconductor. Several researches have tried to dope titania with other materials, because it has photocatalytic activity only in the UV spectrum. Then, reducing the band gap of the titania, it will have activity in the entire visible spectrum, and its applications increase considerably. Comparing with the adsorption line in the ultraviolet region for all the samples, the results show the adsorption edge for samples doped with fewer amounts of alumina shifts a little toward a lower energy region, leading to a band gap reduction.

  15. Wake-field studies on photonic band gap accelerator cavities

    International Nuclear Information System (INIS)

    Li, D.; Kroll, N.; Stanford Linear Accelerator Center, M/S 26, P.O. Box 4349, Stanford, California; Smith, D.R.; Schultz, S.

    1997-01-01

    We have studied the wake-field of several metal Photonic Band Gap (PBG) cavities which consist of either a square or a hexagonal array of metal cylinders, bounded on top and bottom by conducting or superconducting sheets, surrounded by placing microwave absorber at the periphery or by replacing outer rows of metal cylinders with lossy dielectric ones, or by metallic walls. A removed cylinder from the center of the array constitutes a site defect where a localized electromagnetic mode can occur. While both monopole and dipole wake-fields have been studied, we confine our attention here mainly to the dipole case. The dipole wake-field is produced by modes in the propagation bands which tend to fill the entire cavity more or less uniformly and are thus easy to damp selectively. MAFIA time domain simulation of the transverse wake-field has been compared with that of a cylindrical pill-box comparison cavity. Even without damping the wake-field of the metal PBG cavity is substantially smaller than that of the pill-box cavity and may be further reduced by increasing the size of the lattice. By introducing lossy material at the periphery we have been able to produce Q factors for the dipole modes in the 40 to 120 range without significantly degrading the accelerating mode. copyright 1997 American Institute of Physics

  16. Phononic Band Gaps in 2D Quadratic and 3D Cubic Cellular Structures.

    Science.gov (United States)

    Warmuth, Franziska; Körner, Carolin

    2015-12-02

    The static and dynamic mechanical behaviour of cellular materials can be designed by the architecture of the underlying unit cell. In this paper, the phononic band structure of 2D and 3D cellular structures is investigated. It is shown how the geometry of the unit cell influences the band structure and eventually leads to full band gaps. The mechanism leading to full band gaps is elucidated. Based on this knowledge, a 3D cellular structure with a broad full band gap is identified. Furthermore, the dependence of the width of the gap on the geometry parameters of the unit cell is presented.

  17. Modeling of Photonic Band Gap Crystals and Applications

    Energy Technology Data Exchange (ETDEWEB)

    El-Kady, Ihab Fathy [Iowa State Univ., Ames, IA (United States)

    2002-01-01

    In this work, the authors have undertaken a theoretical approach to the complex problem of modeling the flow of electromagnetic waves in photonic crystals. The focus is to address the feasibility of using the exciting phenomena of photonic gaps (PBG) in actual applications. The authors start by providing analytical derivations of the computational electromagnetic methods used in their work. They also present a detailed explanation of the physics underlying each approach, as well as a comparative study of the strengths and weaknesses of each method. The Plane Wave expansion, Transfer Matrix, and Finite Difference time Domain Methods are addressed. They also introduce a new theoretical approach, the Modal Expansion Method. They then shift the attention to actual applications. They begin with a discussion of 2D photonic crystal wave guides. The structure addressed consists of a 2D hexagonal structure of air cylinders in a layered dielectric background. Comparison with the performance of a conventional guide is made, as well as suggestions for enhancing it. The studies provide an upper theoretical limit on the performance of such guides, as they assumed no crystal imperfections and non-absorbing media. Next, they study 3D metallic PBG materials at near infrared and optical wavelengths. The main objective is to study the importance of absorption in the metal and the suitability of observing photonic band gaps in such structures. They study simple cubic structures where the metallic scatters are either cubes or interconnected metallic rods. Several metals are studied (aluminum, gold, copper, and silver). The effect of topology is addressed and isolated metallic cubes are found to be less lossy than the connected rod structures. The results reveal that the best performance is obtained by choosing metals with a large negative real part of the dielectric function, together with a relatively small imaginary part. Finally, they point out a new direction in photonic crystal

  18. Large band gaps of water waves through two-dimensional periodic topography

    International Nuclear Information System (INIS)

    Yang Shaohua; Wu Fugen; Zhong Huilin; Zhong Lanhua

    2006-01-01

    In this Letter, the band structures and band gaps of liquid surface waves propagating over two-dimensional periodic topography was investigated by plane-waves expansion method. The periodic topography drilled by square hollows with square lattice was considered. And the effects of the filling fraction and the orientation of bottom-hollows on the band gaps are investigated in detail

  19. Narrowing of band gap at source/drain contact scheme of nanoscale InAs-nMOS

    Science.gov (United States)

    Mohamed, A. H.; Oxland, R.; Aldegunde, M.; Hepplestone, S. P.; Sushko, P. V.; Kalna, K.

    2018-04-01

    A multi-scale simulation study of Ni/InAs nano-scale contact aimed for the sub-14 nm technology is carried out to understand material and transport properties at a metal-semiconductor interface. The deposited Ni metal contact on an 11 nm thick InAs channel forms an 8.5 nm thick InAs leaving a 2.5 nm thick InAs channel on a p-type doped (1 × 1016 cm-3) AlAs0.47Sb0.53 buffer. The density functional theory (DFT) calculations reveal a band gap narrowing in the InAs at the metal-semiconductor interface. The one-dimensional (1D) self-consistent Poisson-Schrödinger transport simulations using real-space material parameters extracted from the DFT calculations at the metal-semiconductor interface, exhibiting band gap narrowing, give a specific sheet resistance of Rsh = 90.9 Ω/sq which is in a good agreement with an experimental value of 97 Ω/sq.

  20. L-Asparagine crystals with wide gap semiconductor features: optical absorption measurements and density functional theory computations.

    Science.gov (United States)

    Zanatta, G; Gottfried, C; Silva, A M; Caetano, E W S; Sales, F A M; Freire, V N

    2014-03-28

    Results of optical absorption measurements are presented together with calculated structural, electronic, and optical properties for the anhydrous monoclinic L-asparagine crystal. Density functional theory (DFT) within the generalized gradient approximation (GGA) including dispersion effects (TS, Grimme) was employed to perform the calculations. The optical absorption measurements revealed that the anhydrous monoclinic L-asparagine crystal is a wide band gap material with 4.95 eV main gap energy. DFT-GGA+TS simulations, on the other hand, produced structural parameters in very good agreement with X-ray data. The lattice parameter differences Δa, Δb, Δc between theory and experiment were as small as 0.020, 0.051, and 0.022 Å, respectively. The calculated band gap energy is smaller than the experimental data by about 15%, with a 4.23 eV indirect band gap corresponding to Z → Γ and Z → β transitions. Three other indirect band gaps of 4.30 eV, 4.32 eV, and 4.36 eV are assigned to α3 → Γ, α1 → Γ, and α2 → Γ transitions, respectively. Δ-sol computations, on the other hand, predict a main band gap of 5.00 eV, just 50 meV above the experimental value. Electronic wavefunctions mainly originating from O 2p-carboxyl, C 2p-side chain, and C 2p-carboxyl orbitals contribute most significantly to the highest valence and lowest conduction energy bands, respectively. By varying the lattice parameters from their converged equilibrium values, we show that the unit cell is less stiff along the b direction than for the a and c directions. Effective mass calculations suggest that hole transport behavior is more anisotropic than electron transport, but the mass values allow for some charge mobility except along a direction perpendicular to the molecular layers of L-asparagine which form the crystal, so anhydrous monoclinic L-asparagine crystals could behave as wide gap semiconductors. Finally, the calculations point to a high degree of optical

  1. L-asparagine crystals with wide gap semiconductor features: Optical absorption measurements and density functional theory computations

    Energy Technology Data Exchange (ETDEWEB)

    Zanatta, G.; Gottfried, C. [Departamento de Bioquímica, Universidade Federal do Rio Grande do Sul, 90035-003 Porto Alegre-RS (Brazil); Silva, A. M. [Universidade Estadual do Piauí, 64260-000 Piripiri-Pi (Brazil); Caetano, E. W. S., E-mail: ewcaetano@gmail.com [Instituto de Educação, Ciência e Tecnologia do Ceará, 60040-531 Fortaleza-CE (Brazil); Sales, F. A. M.; Freire, V. N. [Departamento de Física, Universidade Federal do Ceará, Caixa Postal 6030, 60455-760 Fortaleza-CE (Brazil)

    2014-03-28

    Results of optical absorption measurements are presented together with calculated structural, electronic, and optical properties for the anhydrous monoclinic L-asparagine crystal. Density functional theory (DFT) within the generalized gradient approximation (GGA) including dispersion effects (TS, Grimme) was employed to perform the calculations. The optical absorption measurements revealed that the anhydrous monoclinic L-asparagine crystal is a wide band gap material with 4.95 eV main gap energy. DFT-GGA+TS simulations, on the other hand, produced structural parameters in very good agreement with X-ray data. The lattice parameter differences Δa, Δb, Δc between theory and experiment were as small as 0.020, 0.051, and 0.022 Å, respectively. The calculated band gap energy is smaller than the experimental data by about 15%, with a 4.23 eV indirect band gap corresponding to Z → Γ and Z → β transitions. Three other indirect band gaps of 4.30 eV, 4.32 eV, and 4.36 eV are assigned to α3 → Γ, α1 → Γ, and α2 → Γ transitions, respectively. Δ-sol computations, on the other hand, predict a main band gap of 5.00 eV, just 50 meV above the experimental value. Electronic wavefunctions mainly originating from O 2p–carboxyl, C 2p–side chain, and C 2p–carboxyl orbitals contribute most significantly to the highest valence and lowest conduction energy bands, respectively. By varying the lattice parameters from their converged equilibrium values, we show that the unit cell is less stiff along the b direction than for the a and c directions. Effective mass calculations suggest that hole transport behavior is more anisotropic than electron transport, but the mass values allow for some charge mobility except along a direction perpendicular to the molecular layers of L-asparagine which form the crystal, so anhydrous monoclinic L-asparagine crystals could behave as wide gap semiconductors. Finally, the calculations point to a high degree of optical

  2. Optically Discriminating Carrier-Induced Quasiparticle Band Gap and Exciton Energy Renormalization in Monolayer MoS_{2}.

    Science.gov (United States)

    Yao, Kaiyuan; Yan, Aiming; Kahn, Salman; Suslu, Aslihan; Liang, Yufeng; Barnard, Edward S; Tongay, Sefaattin; Zettl, Alex; Borys, Nicholas J; Schuck, P James

    2017-08-25

    Optoelectronic excitations in monolayer MoS_{2} manifest from a hierarchy of electrically tunable, Coulombic free-carrier and excitonic many-body phenomena. Investigating the fundamental interactions underpinning these phenomena-critical to both many-body physics exploration and device applications-presents challenges, however, due to a complex balance of competing optoelectronic effects and interdependent properties. Here, optical detection of bound- and free-carrier photoexcitations is used to directly quantify carrier-induced changes of the quasiparticle band gap and exciton binding energies. The results explicitly disentangle the competing effects and highlight longstanding theoretical predictions of large carrier-induced band gap and exciton renormalization in two-dimensional semiconductors.

  3. Optically Discriminating Carrier-Induced Quasiparticle Band Gap and Exciton Energy Renormalization in Monolayer MoS2

    Science.gov (United States)

    Yao, Kaiyuan; Yan, Aiming; Kahn, Salman; Suslu, Aslihan; Liang, Yufeng; Barnard, Edward S.; Tongay, Sefaattin; Zettl, Alex; Borys, Nicholas J.; Schuck, P. James

    2017-08-01

    Optoelectronic excitations in monolayer MoS2 manifest from a hierarchy of electrically tunable, Coulombic free-carrier and excitonic many-body phenomena. Investigating the fundamental interactions underpinning these phenomena—critical to both many-body physics exploration and device applications—presents challenges, however, due to a complex balance of competing optoelectronic effects and interdependent properties. Here, optical detection of bound- and free-carrier photoexcitations is used to directly quantify carrier-induced changes of the quasiparticle band gap and exciton binding energies. The results explicitly disentangle the competing effects and highlight longstanding theoretical predictions of large carrier-induced band gap and exciton renormalization in two-dimensional semiconductors.

  4. Polar semiconductor heterojunction structure energy band diagram considerations

    International Nuclear Information System (INIS)

    Lin, Shuxun; Wen, Cheng P.; Wang, Maojun; Hao, Yilong

    2016-01-01

    The unique nature of built-in electric field induced positive/negative charge pairs of polar semiconductor heterojunction structure has led to a more realistic device model for hexagonal III-nitride HEMT. In this modeling approach, the distribution of charge carriers is dictated by the electrostatic potential profile instead of Femi statistics. The proposed device model is found suitable to explain peculiar properties of GaN HEMT structures, including: (1) Discrepancy in measured conventional linear transmission line model (LTLM) sheet resistance and contactless sheet resistance of GaN HEMT with thin barrier layer. (2) Below bandgap radiation from forward biased Nickel Schottky barrier diode on GaN HEMT structure. (3) GaN HEMT barrier layer doping has negligible effect on transistor channel sheet charge density.

  5. Polar semiconductor heterojunction structure energy band diagram considerations

    Energy Technology Data Exchange (ETDEWEB)

    Lin, Shuxun; Wen, Cheng P., E-mail: cpwen@ieee.org; Wang, Maojun; Hao, Yilong [Institute of Microelectronics, Peking University, Beijing (China)

    2016-03-28

    The unique nature of built-in electric field induced positive/negative charge pairs of polar semiconductor heterojunction structure has led to a more realistic device model for hexagonal III-nitride HEMT. In this modeling approach, the distribution of charge carriers is dictated by the electrostatic potential profile instead of Femi statistics. The proposed device model is found suitable to explain peculiar properties of GaN HEMT structures, including: (1) Discrepancy in measured conventional linear transmission line model (LTLM) sheet resistance and contactless sheet resistance of GaN HEMT with thin barrier layer. (2) Below bandgap radiation from forward biased Nickel Schottky barrier diode on GaN HEMT structure. (3) GaN HEMT barrier layer doping has negligible effect on transistor channel sheet charge density.

  6. Carrier-carrier relaxation kinetics in quantum well semiconductor structures with nonparabolic energy bands

    DEFF Research Database (Denmark)

    Dery, H.; Tromborg, Bjarne; Eisenstein, G.

    2003-01-01

    We describe carrier-carrier scattering dynamics in an inverted quantum well structure including the nonparabolic nature of the valance band. A solution of the semiconductor Bloch equations yields strong evidence to a large change in the temporal evolution of the carrier distributions compared to ...

  7. Terahertz spectroscopy of three-dimensional photonic band-gap crystals

    International Nuclear Information System (INIS)

    Oezbay, E.; Michel, E.; Tuttle, G.; Biswas, R.; Ho, K.M.; Bostak, J.; Bloom, D.M.

    1994-01-01

    We have fabricated and built three-dimensional photonic band-gap crystals with band-gap frequencies larger than 500 GHz. We built the crystals by stacking micromachined (110) silicon wafers. The transmission and dispersion characteristics of the structures were measured by an all-electronic terahertz spectroscopy setup. The experimental results were in good agreement with theoretical calculations. To our knowledge, our new crystal has the highest reported photonic band-gap frequency

  8. Tensile-strain effect of inducing the indirect-to-direct band-gap transition and reducing the band-gap energy of Ge

    Energy Technology Data Exchange (ETDEWEB)

    Inaoka, Takeshi, E-mail: inaoka@phys.u-ryukyu.ac.jp; Furukawa, Takuro; Toma, Ryo; Yanagisawa, Susumu [Department of Physics and Earth Sciences, Faculty of Science, University of the Ryukyus, 1 Senbaru, Nishihara, Okinawa 903-0213 (Japan)

    2015-09-14

    By means of a hybrid density-functional method, we investigate the tensile-strain effect of inducing the indirect-to-direct band-gap transition and reducing the band-gap energy of Ge. We consider [001], [111], and [110] uniaxial tensility and (001), (111), and (110) biaxial tensility. Under the condition of no normal stress, we determine both normal compression and internal strain, namely, relative displacement of two atoms in the primitive unit cell, by minimizing the total energy. We identify those strain types which can induce the band-gap transition, and evaluate the critical strain coefficient where the gap transition occurs. Either normal compression or internal strain operates unfavorably to induce the gap transition, which raises the critical strain coefficient or even blocks the transition. We also examine how each type of tensile strain decreases the band-gap energy, depending on its orientation. Our analysis clearly shows that synergistic operation of strain orientation and band anisotropy has a great influence on the gap transition and the gap energy.

  9. True photonic band-gap mode-control in VCSEL structures

    DEFF Research Database (Denmark)

    Romstad, F.; Madsen, M.; Birkedal, Dan

    2003-01-01

    Photonic band-gap mode confinement in novel nano-structured large area VCSEL structures is confirmed by the amplified spontaneous emission spectrum. Both guide and anti-guide VCSEL structures are experimentally characterised to verify the photonic band-gap effect.......Photonic band-gap mode confinement in novel nano-structured large area VCSEL structures is confirmed by the amplified spontaneous emission spectrum. Both guide and anti-guide VCSEL structures are experimentally characterised to verify the photonic band-gap effect....

  10. Systematic design of phononic band-gap materials and structures by topology optimization

    DEFF Research Database (Denmark)

    Sigmund, Ole; Jensen, Jakob Søndergaard

    2003-01-01

    Phononic band-gap materials prevent elastic waves in certain frequency ranges from propagating, and they may therefore be used to generate frequency filters, as beam splitters, as sound or vibration protection devices, or as waveguides. In this work we show how topology optimization can be used...... to design and optimize periodic materials and structures exhibiting phononic band gaps. Firstly, we optimize infinitely periodic band-gap materials by maximizing the relative size of the band gaps. Then, finite structures subjected to periodic loading are optimized in order to either minimize the structural...

  11. Phononic band gap and mechanical anisotropy in spider silk

    Science.gov (United States)

    Papadopoulos, Periklis; Gomopoulos, Nikos; Kremer, Friedrich; Fytas, George

    2010-03-01

    Spider dragline silk is a semi-crystalline biopolymer exhibiting superior properties compared to synthetic polymers with similar chemical structure, such as polyamides. This is ascribed to the hierarchical nanostructure that is created in the spinning duct. During this process the aqueous solution of the two protein constituents of dragline silk is crystallized, while the macromolecules maintain their high orientation, leading to a high value of the Young's modulus (in the order of 10 GPa) along the fiber. We employed spontaneous Brillouin light scattering to measure the longitudinal modulus (M//,,M) along the two symmetry directions of the native fiber with increased (decreased) pre-strain created by stretching (supercontracting after hydration). A strong mechanical anisotropy is found; at about 18% strain M///M˜5. Most important, an unexpected finding is the first observation of a unidirectional hypersonic phononic band gap in biological structures. This relates to the existence of a strain-dependent correlation length of the mechanical modulus in the submicron range along the fiber axis.

  12. Band gap evaluations of metal-inserted titania nanomaterials

    International Nuclear Information System (INIS)

    Bashir, Sajid; Liu, Jingbo; Zhang Hui; Sun Xuhui; Guo Jinghua

    2013-01-01

    The electronic and crystalline properties of iron-inserted titania (Fe x Ti 1−x O 2 ) nanoparticles were measured using synchrotron-based soft X-ray spectroscopy and high-temperature X-ray powder diffraction (HT-XRD). The data from X-ray absorption and emission spectroscopy were used to examine occupied and unoccupied densities of states for O 2p and Ti/Fe 3d hybrid orbital characteristics. It was found that Fe 3+ insertion resulted in an up-shift of the band gap from 3.20 to 3.46 eV. This observation reflected site occupancy in the TiO 2 lattice by Fe dopant ions. From HT-XRD Rietveld analysis, Ti occupancy was found to be 0.92 and oxygen 1.00. In addition, the crystal structure remained anatase within a temperature range of 25–800 °C, while the lattice distortion increased due to thermal expansion.

  13. Study of III-V semiconductor band structure by synchrotron photoemission

    International Nuclear Information System (INIS)

    Williams, G.P.; Cerrina, F.; Anderson, J.; Lapeyre, G.J.; Smith, R.J.; Hermanson, J.; Knapp, J.A.

    1982-01-01

    Angle-resolved synchrotron photoemission studies of six III-V semiconductors have been carried out. For emission normal to the (110) plane of these materials, peaks in the experimental spectra were identified with the bands involved in the transitions, and the critical point energies X 3 , X 5 , and Σ 1 /sup min/, were determined. The data indicate that k perpendicular is conserved in the transitions. Comparison of the data with theoretical bands permits an evaluation of k perpendicular associated with the experimentally observed transition, and from this information the bands were plotted out

  14. Band gap determination of thin praseodymium oxide layers on aluminium oxynitride films

    Energy Technology Data Exchange (ETDEWEB)

    Bergholz, Matthias; Schmeisser, Dieter [Brandenburgische Technische Universitaet, Cottbus (Germany). Angewandte Physik - Sensorik

    2008-07-01

    High-k dielectrics are important as never before in semiconductor industry. We investigate Pr{sub 2}O{sub 3} as one representative of this group on silicon and silicon-aluminium oxynitride substrates. In earlier work we observed the positive influence of this AlO{sub x}N{sub y} intermediate layer on the electrical properties of the Pr{sub 2}O{sub 3} layer. Now we present in-situ EELS, XPS and UPS measurements of gradually grown thin Pr{sub 2}O{sub 3} on AlO{sub x}N{sub y}. From these measurements we determine the band structure and find a very fast change of the band gap for the first few A, coupled with n-type behaviour for the Pr{sub 2}O{sub 3} film. These results are compared with RIXS measurements of a 5 nm Pr{sub 2}O{sub 3} on a 1 nm thick AlO{sub x}N{sub y} layer.

  15. Ultrawide Band Gap β-Ga2O3 Nanomechanical Resonators with Spatially Visualized Multimode Motion.

    Science.gov (United States)

    Zheng, Xu-Qian; Lee, Jaesung; Rafique, Subrina; Han, Lu; Zorman, Christian A; Zhao, Hongping; Feng, Philip X-L

    2017-12-13

    Beta gallium oxide (β-Ga 2 O 3 ) is an emerging ultrawide band gap (4.5 eV-4.9 eV) semiconductor with attractive properties for future power electronics, optoelectronics, and sensors for detecting gases and ultraviolet radiation. β-Ga 2 O 3 thin films made by various methods are being actively studied toward such devices. Here, we report on the experimental demonstration of single-crystal β-Ga 2 O 3 nanomechanical resonators using β-Ga 2 O 3 nanoflakes grown via low-pressure chemical vapor deposition (LPCVD). By investigating β-Ga 2 O 3 circular drumhead structures, we demonstrate multimode nanoresonators up to the sixth mode in high and very high frequency (HF/VHF) bands, and also realize spatial mapping and visualization of the multimode motion. These measurements reveal a Young's modulus of E Y = 261 GPa and anisotropic biaxial built-in tension of 37.5 MPa and 107.5 MPa. We find that thermal annealing can considerably improve the resonance characteristics, including ∼40% upshift in frequency and ∼90% enhancement in quality (Q) factor. This study lays a foundation for future exploration and development of mechanically coupled and tunable β-Ga 2 O 3 electronic, optoelectronic, and physical sensing devices.

  16. Experimental determination of conduction and valence bands of semiconductor nanoparticles using Kelvin probe force microscopy

    International Nuclear Information System (INIS)

    Zhang Wen; Chen Yongsheng

    2013-01-01

    The ability to determine a semiconductor’s band edge positions is important for the design of new photocatalyst materials. In this paper, we introduced an experimental method based on Kelvin probe force microscopy to determine the conduction and valence band edge energies of semiconductor nanomaterials, which has rarely been demonstrated. We tested the method on six semiconductor nanoparticles (α-Fe 2 O 3 , CeO 2 , Al 2 O 3 , CuO, TiO 2 , and ZnO) with known electronic structures. The experimentally determined band edge positions for α-Fe 2 O 3 , Al 2 O 3 , and CuO well matched the literature values with no statistical difference. Except CeO 2 , all other metal oxides had a consistent upward bias in the experimental measurements of band edge positions because of the shielding effect of the adsorbed surface water layer. This experimental approach may outstand as a unique alternative way of probing the band edge energy positions of semiconductor materials to complement the current computational methods, which often find limitations in new synthetic or complex materials. Ultimately, this work provides scientific foundation for developing experimental tools to probe nanoscale electronic properties of photocatalytic materials, which will drive breakthroughs in the design of novel photocatalytic systems and advance the fundamental understanding of material properties.

  17. Band gap opening of bilayer graphene by F4-TCNQ molecular doping and externally applied electric field.

    Science.gov (United States)

    Tian, Xiaoqing; Xu, Jianbin; Wang, Xiaomu

    2010-09-09

    The band gap opening of bilayer graphene with one side surface adsorption of F4-TCNQ is reported. F4-TCNQ doped bilayer graphene shows p-type semiconductor characteristics. With a F4-TCNQ concentration of 1.3 x 10(-10) mol/cm(2), the charge transfer between each F4-TCNQ molecule and graphene is 0.45e, and the built-in electric field, E(bi), between the graphene layers could reach 0.070 V/A. The charge transfer and band gap opening of the F4-TCNQ-doped graphene can be further modulated by an externally applied electric field (E(ext)). At 0.077 V/A, the gap opening at the Dirac point (K), DeltaE(K) = 306 meV, and the band gap, E(g) = 253 meV, are around 71% and 49% larger than those of the pristine bilayer under the same E(ext).

  18. On the nature and temperature dependence of the fundamental band gap of In{sub 2}O{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Irmscher, K.; Naumann, M.; Pietsch, M.; Galazka, Z.; Uecker, R.; Schulz, T.; Schewski, R.; Albrecht, M.; Fornari, R. [Leibniz-Institut fuer Kristallzuechtung, Berlin (Germany)

    2014-01-15

    The onset of optical absorption in In{sub 2}O{sub 3} at about 2.7 eV is investigated by transmission spectroscopy of single crystals grown from the melt. This absorption is not defect related but is due to the fundamental band gap of In{sub 2}O{sub 3}. The corresponding spectral dependence of the absorption coefficient is determined up to α = 2500 cm{sup -1} at a photon energy hν = 3.05 eV at room temperature without indication of saturation. A detailed analysis of the hν dependence of α including low-temperature absorption data shows that the absorption process can be well approximated by indirect allowed transitions. It is suggested that the fundamental band gap of In{sub 2}O{sub 3} is of indirect nature. The temperature dependence of the fundamental band gap is measured over a wide range from 9 to 1273 K and can be well fitted by a single-oscillator model. Compared to other semiconductors the reduction of the gap with increasing temperature is exceptionally strong in In{sub 2}O{sub 3}. (copyright 2014 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  19. gamma-induced modification on optical band gap of CR-39 SSNTD

    International Nuclear Information System (INIS)

    Zaki, M.F.

    2010-01-01

    effect of gamma irradiation on optical absorption of nuclear track detectors like CR-39 was studied at different absorbed doses using ultraviolet-visible (UV-VIS)spectroscopy. the existence of the peaks, their shifting and broadening as a result of gamma irradiation has been discussed. the width of the tail of localized states in the band gap (E u )was evaluated using the Urbach edge method. finally the indirect and direct band gap in pristine and gamma irradiated CR-39 have been determined. the values of indirect band gap have been found to be lower than the corresponding values of direct band gap. a decrease in the optical energy gap with increasing the gamma absorbed dose can be discussed on the basis of gamma-irradiation-induced defects in the CR-39. the correlation between optical band gap and the number of carbon atoms in a cluster with modified Tauc's equation has been discussed in case of CR-39.

  20. Multifunctional Binary Monolayers Ge xP y: Tunable Band Gap, Ferromagnetism, and Photocatalyst for Water Splitting.

    Science.gov (United States)

    Li, Pengfei; Zhang, Wei; Li, Dongdong; Liang, Changhao; Zeng, Xiao Cheng

    2018-06-04

    The most stable structures of two-dimensional Ge x P y and Ge x As y monolayers with different stoichiometries (e.g., GeP, GeP 2 , and GeP 3 ) are explored systematically through the combination of the particle-swarm optimization technique and density functional theory optimization. For GeP 3 , we show that the newly predicted most stable C2/ m structure is 0.16 eV/atom lower in energy than the state-of-the-art P3̅m1 structure reported previously ( Nano Lett. 2017, 17, 1833). The computed electronic band structures suggest that all the stable and metastable monolayers of Ge x P y are semiconductors with highly tunable band gaps under the biaxial strain, allowing strain engineering of their band gaps within nearly the whole visible-light range. More interestingly, the hole doping can convert the C2/ m GeP 3 monolayer from nonmagnetic to ferromagnetic because of its unique valence band structure. For the GeP 2 monolayer, the predicted most stable Pmc2 1 structure is a (quasi) direct-gap semiconductor that possesses a high electron mobility of ∼800 cm 2 V -1 s -1 along the k a direction, which is much higher than that of MoS 2 (∼200 cm 2 V -1 s -1 ). More importantly, the Pmc2 1 GeP 2 monolayer not only can serve as an n-type channel material in field-effect transistors but also can be an effective catalyst for splitting water.

  1. Valence band structure of binary chalcogenide vitreous semiconductors by high-resolution XPS

    International Nuclear Information System (INIS)

    Kozyukhin, S.; Golovchak, R.; Kovalskiy, A.; Shpotyuk, O.; Jain, H.

    2011-01-01

    High-resolution X-ray photoelectron spectroscopy (XPS) is used to study regularities in the formation of valence band electronic structure in binary As x Se 100−x , As x S 100−x , Ge x Se 100−x and Ge x S 100−x chalcogenide vitreous semiconductors. It is shown that the highest occupied energetic states in the valence band of these materials are formed by lone pair electrons of chalcogen atoms, which play dominant role in the formation of valence band electronic structure of chalcogen-rich glasses. A well-expressed contribution from chalcogen bonding p electrons and more deep s orbitals are also recorded in the experimental valence band XPS spectra. Compositional dependences of the observed bands are qualitatively analyzed from structural and compositional points of view.

  2. Valence band structure of binary chalcogenide vitreous semiconductors by high-resolution XPS

    Energy Technology Data Exchange (ETDEWEB)

    Kozyukhin, S., E-mail: sergkoz@igic.ras.ru [Russian Academy of Science, Institute of General and Inorganic Chemistry (Russian Federation); Golovchak, R. [Lviv Scientific Research Institute of Materials of SRC ' Carat' (Ukraine); Kovalskiy, A. [Lehigh University, Department of Materials Science and Engineering (United States); Shpotyuk, O. [Lviv Scientific Research Institute of Materials of SRC ' Carat' (Ukraine); Jain, H. [Lehigh University, Department of Materials Science and Engineering (United States)

    2011-04-15

    High-resolution X-ray photoelectron spectroscopy (XPS) is used to study regularities in the formation of valence band electronic structure in binary As{sub x}Se{sub 100-x}, As{sub x}S{sub 100-x}, Ge{sub x}Se{sub 100-x} and Ge{sub x}S{sub 100-x} chalcogenide vitreous semiconductors. It is shown that the highest occupied energetic states in the valence band of these materials are formed by lone pair electrons of chalcogen atoms, which play dominant role in the formation of valence band electronic structure of chalcogen-rich glasses. A well-expressed contribution from chalcogen bonding p electrons and more deep s orbitals are also recorded in the experimental valence band XPS spectra. Compositional dependences of the observed bands are qualitatively analyzed from structural and compositional points of view.

  3. Band structure properties of (BGa)P semiconductors for lattice matched integration on (001) silicon

    Energy Technology Data Exchange (ETDEWEB)

    Hossain, Nadir; Sweeney, Stephen [Advanced Technology Institute and Department of Physics, University of Surrey, Guildford, Surrey GU2 7XH (United Kingdom); Hosea, Jeff [Advanced Technology Institute and Department of Physics, University of Surrey, Guildford, Surrey GU2 7XH, UK and Ibnu Sina Institute for Fundamental Science Studies, Universiti Teknologi Malaysia, Johor Bahru 81310 (Malaysia); Liebich, Sven; Zimprich, Martin; Volz, Kerstin; Stolz, Wolfgang [Material Sciences Center and Faculty of Physics, Philipps-University, 35032 Marburg (Germany); Kunert, Bernerdette [NAsP III/V GmbH, Am Knechtacker 19, 35041 Marburg (Germany)

    2013-12-04

    We report the band structure properties of (BGa)P layers grown on silicon substrate using metal-organic vapour-phase epitaxy. Using surface photo-voltage spectroscopy we find that both the direct and indirect band gaps of (BGa)P alloys (strained and unstrained) decrease with Boron content. Our experimental results suggest that the band gap of (BGa)P layers up to 6% Boron is large and suitable to be used as cladding and contact layers in GaP-based quantum well heterostructures on silicon substrates.

  4. Tunable band gap emission and surface passivation of germanium nanocrystals synthesized in the gas phase

    NARCIS (Netherlands)

    Wheeler, LM; Levij, L.M.; Kortshagen, U.R.

    2013-01-01

    The narrow bulk band gap and large exciton Bohr radius of germanium (Ge) make it an attractive material for optoelectronics utilizing band-gap-tunable photoluminescence (PL). However, realization of PL due to quantum confinement remains scarcely reported. Instead, PL is often observed from surface

  5. High-power picosecond pulse delivery through hollow core photonic band gap fibers

    DEFF Research Database (Denmark)

    Michieletto, Mattia; Johansen, Mette Marie; Lyngsø, Jens Kristian

    2015-01-01

    We demonstrated robust and bend insensitive fiber delivery of high power pulsed laser with diffraction limited beam quality for two different kind of hollow core photonic band gap fibers......We demonstrated robust and bend insensitive fiber delivery of high power pulsed laser with diffraction limited beam quality for two different kind of hollow core photonic band gap fibers...

  6. Kronig-Penney-like description for band gap variation in SiC polytypes

    NARCIS (Netherlands)

    Backes, W.H.; Nooij, de F.C.; Bobbert, P.A.; van Haeringen, W.

    1996-01-01

    A one-dimensional Kronig-Penney-like model for envelope wave functions is presented to explain the band gap variation of SiC polytypes. In this model the envelope functions obey discontinuous boundary conditions. The electronic band gaps of cubic and several hexagonal and rhombohedral SiC polytypes

  7. Spectroscopy of photonic band gaps in mesoporous one-dimensional photonic crystals based on aluminum oxide

    International Nuclear Information System (INIS)

    Gorelik, V.S.; Voinov, Yu.P.; Shchavlev, V.V.; Bi, Dongxue; Shang, Guo Liang; Fei, Guang Tao

    2017-01-01

    Mesoporous one-dimensional photonic crystals based on aluminum oxide have been synthesized by electrochemical etching method. Reflection spectra of the obtained mesoporous samples in a wide spectral range that covers several band gaps are presented. Microscopic parameters of photonic crystals are calculated and corresponding reflection spectra for the first six band gaps are presented.

  8. Theoretical study of relative width of photonic band gap for the 3-D ...

    Indian Academy of Sciences (India)

    ... of refractive index and relative radius of the photonic band gap for the fcc closed packed 3-D dielectric microstructure are reported and comparison of experimental observations and theoretical predictions are given. This work is useful for the understanding of photonic crystals and occurrence of the photonic band gap.

  9. Multi-flexural band gaps in an Euler–Bernoulli beam with lateral local resonators

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Ting, E-mail: WT323@mail.nwpu.edu.cn [School of Marine Science and Technology, Northwestern Polytechnical University, Xi' an, Shaanxi, 710072 (China); College of Engineering and Computer Science, The Australian National University, ACT, 2600 (Australia); Sheng, Mei-Ping [School of Marine Science and Technology, Northwestern Polytechnical University, Xi' an, Shaanxi, 710072 (China); Qin, Qing-Hua [College of Engineering and Computer Science, The Australian National University, ACT, 2600 (Australia)

    2016-02-05

    Flexural vibration suppression in an Euler–Bernoulli beam with attached lateral local resonators (LLR) is studied theoretically and numerically. Hamilton's principle and Bloch's theorem are employed to derive the dispersion relation which reveals that two band gaps are generated. Within both band gaps, the flexural waves are partially transformed into longitudinal waves through a four-link-mechanism and totally blocked. The band gaps can be flexibly tuned by changing the geometry parameter of the four-link-mechanism and the spring constants of the resonators. Frequency response function (FRF) from finite element analysis via commercial software of ANSYS shows large flexural wave attenuation within the band gaps and the effect of damping from the LLR substructures which helps smooth and lower the response peaks at the sacrifice of the band gap effect. The existence of the multi-flexural band gaps can be exploited for the design of flexural vibration control of beams. - Highlights: • A metamaterial beam with lateral local resonance is proposed. • The metamaterial beam can generate multi-band gaps for flexural wave suppression. • The substructure can transform the flexural wave into longitudinal wave and absorb the waves. • Damping from different part has different influence on the band gaps. • The design of the metamaterial beam can be used for multi-flexural vibration control.

  10. Real-space description of semiconducting band gaps in substitutional systems

    International Nuclear Information System (INIS)

    Magri, R.; Zunger, A.

    1991-01-01

    The goal of ''band-gap engineering'' in substitutional lattices is to identify atomic configurations that would give rise to a desired value of the band gap. Yet, current theoretical approaches to the problems, based largely on compilations of band structures for various latice configurations, have not yielded simple rules relating structural motifs to band gaps. We show that the band gap of substitutional AlAs/GaAs lattices can be usefully expanded in terms of a hierarchy of contributions from real-space ''atomic figures'' (pairs, triplets, quadruplets) detemined from first-principles band-structure calculations. Pair figures (up to fourth neighbors) and three-body figures are dominant. In analogy with similar cluster expansions of the total energy, this permits a systematic search among all lattice configurations for those having ''special'' band gaps. This approach enables the design of substitutional systems with certain band-gap properties by assembling atomic figures. As an illustration, we predict that the [0 bar 12]-oriented (AlAs) 1 /(GaAs) 4 /(AlAs) 1 /(GaAs) 2 superlattice has the largest band gap among all Al 0.25 Ga 0.75 As lattices with a maximum of ten cations per unit cell

  11. Empirical correction for PM7 band gaps of transition-metal oxides.

    Science.gov (United States)

    Liu, Xiang; Sohlberg, Karl

    2016-01-01

    A post-calculation correction is established for PM7 band gaps of transition-metal oxides. The correction is based on the charge on the metal cation of interest, as obtained from MOPAC PM7 calculations. Application of the correction reduces the average error in the PM7 band gap from ~3 eV to ~1 eV. The residual error after correction is shown to be uncorrelated to the Hartree-Fock method upon which PM7 is based. Graphical Abstract Comparison between calculated band gaps and experimental band gaps for binary oxides. The orange crosses are for corrected PM7 band gaps. Blue squares are uncorrected values. The orange crosses fall closer to the diagonal dashed line, showing an overall improvement of the accuracy of calculated values.

  12. Tunable band gaps in bio-inspired periodic composites with nacre-like microstructure

    Science.gov (United States)

    Chen, Yanyu; Wang, Lifeng

    2014-08-01

    Periodic composite materials have many promising applications due to their unique ability to control the propagation of waves. Here, we report the existence and frequency tunability of complete elastic wave band gaps in bio-inspired periodic composites with nacre-like, brick-and-mortar microstructure. Numerical results show that complete band gaps in these periodic composites derive from local resonances or Bragg scattering, depending on the lattice angle and the volume fraction of each phase in the composites. The investigation of elastic wave propagation in finite periodic composites validates the simulated complete band gaps and further reveals the mechanisms leading to complete band gaps. Moreover, our results indicate that the topological arrangement of the mineral platelets and changes of material properties can be utilized to tune the evolution of complete band gaps. Our finding provides new opportunities to design mechanically robust periodic composite materials for wave absorption under hostile environments, such as for deep water applications.

  13. 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.

  14. Stop Band Gap in Periodic Layers of Confined Atomic Vapor/Dielectric Medium

    International Nuclear Information System (INIS)

    Li Yuan-Yuan; Li Li; Lu Yi-Xin; Zhang Yan-Peng; Xu Ke-Wei

    2013-01-01

    A stop band gap is predicted in periodic layers of a confined atomic vapor/dielectric medium. Reflection and transmission profile of the layers over the band gap can be dramatically modified by the confined atoms and the number of layer periods. These gap and line features can be ascribed to the enhanced contribution of slow atoms induced by atom-wall collision, transient behavior of atom-light interaction and Fabry—Pérot effects in a thermal confined atomic system

  15. Band gap determination of Ni–Zn ferrites

    Indian Academy of Sciences (India)

    Unknown

    Nanocomposites of Ni–Zn with copolymer matrix of aniline and formaldehyde in presence of varying concentrations of zinc ions have been ... spectrophotometer at room temperature. From the analysis of reflection spectra, nanocomposites of .... the nanocomposites of. Ni1–xZnxFe2O4. In some of the ternary semiconductors.

  16. Observation of band gaps in the gigahertz range and deaf bands in a hypersonic aluminum nitride phononic crystal slab

    Science.gov (United States)

    Gorisse, M.; Benchabane, S.; Teissier, G.; Billard, C.; Reinhardt, A.; Laude, V.; Defaÿ, E.; Aïd, M.

    2011-06-01

    We report on the observation of elastic waves propagating in a two-dimensional phononic crystal composed of air holes drilled in an aluminum nitride membrane. The theoretical band structure indicates the existence of an acoustic band gap centered around 800 MHz with a relative bandwidth of 6.5% that is confirmed by gigahertz optical images of the surface displacement. Further electrical measurements and computation of the transmission reveal a much wider attenuation band that is explained by the deaf character of certain bands resulting from the orthogonality of their polarization with that of the source.

  17. Extended two-temperature model for ultrafast thermal response of band gap materials upon impulsive optical excitation

    Energy Technology Data Exchange (ETDEWEB)

    Shin, Taeho [Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139-4307 (United States); Samsung Advanced Institute of Technology, Suwon 443-803 (Korea, Republic of); Teitelbaum, Samuel W.; Wolfson, Johanna; Nelson, Keith A., E-mail: kanelson@mit.edu [Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139-4307 (United States); Kandyla, Maria [Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139-4307 (United States); Theoretical and Physical Chemistry Institute, National Hellenic Research Foundation, Athens 116-35 (Greece)

    2015-11-21

    Thermal modeling and numerical simulations have been performed to describe the ultrafast thermal response of band gap materials upon optical excitation. A model was established by extending the conventional two-temperature model that is adequate for metals, but not for semiconductors. It considers the time- and space-dependent density of electrons photoexcited to the conduction band and accordingly allows a more accurate description of the transient thermal equilibration between the hot electrons and lattice. Ultrafast thermal behaviors of bismuth, as a model system, were demonstrated using the extended two-temperature model with a view to elucidating the thermal effects of excitation laser pulse fluence, electron diffusivity, electron-hole recombination kinetics, and electron-phonon interactions, focusing on high-density excitation.

  18. Band-gap and sub-band-gap photoelectrochemical processes at nanocrystalline CdS grown on ZnO by successive ionic layer adsorption and reaction method

    International Nuclear Information System (INIS)

    Malashchonak, M.V.; Streltsov, E.A.; Mazanik, A.V.; Kulak, A.I.; Poznyak, S.K.; Stroyuk, O.L.; Kuchmiy, S.Ya.; Gaiduk, P.I.

    2015-01-01

    Cadmium sulfide nanoparticle (NP) deposition by the successive ionic layer adsorption and reaction (SILAR) method on the surface of mesoporous ZnO micro-platelets with a large specific surface area (110 ± 10 m 2 g −1 ) results in the formation of ZnO/CdS heterostructures exhibiting a high incident photon-to-current conversion efficiency (Y) not only within the region of CdS fundamental absorption (Y max = 90%; 0.1 M Na 2 S + 0.1 M Na 2 SO 3 ), but also in the sub-band-gap (SBG) range (Y max = 25%). The onset potentials of SBG photoelectrochemical processes are more positive than the band-gap (BG) onset potential by up to 100 mV. A maximum incident photon-to-current conversion efficiency value for SBG processes is observed at larger amount of deposited CdS in comparison with the case of BG ones. The Urbach energy (E U ) of CdS NPs determined from the photocurrent spectra reaches a maximal value on an early deposition stage (E U = 93 mV at SILAR cycle number N = 5), then lowers somewhat (E U = 73 mV at N = 10) and remains steady in the range of N from 20 to 300 (E U = 67 ± 1 mV). High efficiency of the photoelectrochemical SBG processes are interpreted in terms of light scattering in the ZnO/CdS heterostructures. - Highlights: • ZnO/CdS films demonstrate high quantum efficiency (25%) for sub-band-gap transitions. • Onset photocurrent potentials for sub-band-gap processes differ than those for band-gap ones. • Sub-band-gap transitions are caused by band-tail states in CdS nanoparticles

  19. Band-gap and sub-band-gap photoelectrochemical processes at nanocrystalline CdS grown on ZnO by successive ionic layer adsorption and reaction method

    Energy Technology Data Exchange (ETDEWEB)

    Malashchonak, M.V., E-mail: che.malasche@gmail.com [Belarusian State University, Nezalezhnastsi Av. 4, Minsk 220030 (Belarus); Streltsov, E.A., E-mail: streltea@bsu.by [Belarusian State University, Nezalezhnastsi Av. 4, Minsk 220030 (Belarus); Mazanik, A.V. [Belarusian State University, Nezalezhnastsi Av. 4, Minsk 220030 (Belarus); Kulak, A.I., E-mail: kulak@igic.bas-net.by [Institute of General and Inorganic Chemistry, National Academy of Sciences of Belarus, Surganova str., 9/1, Minsk 220072 (Belarus); Poznyak, S.K. [Belarusian State University, Nezalezhnastsi Av. 4, Minsk 220030 (Belarus); Stroyuk, O.L., E-mail: stroyuk@inphyschem-nas.kiev.ua [L.V. Pysarzhevsky Institute of Physical Chemistry of National Academy of Sciences of Ukraine, 31 prosp. Nauky, 03028 Kyiv (Ukraine); Kuchmiy, S.Ya. [L.V. Pysarzhevsky Institute of Physical Chemistry of National Academy of Sciences of Ukraine, 31 prosp. Nauky, 03028 Kyiv (Ukraine); Gaiduk, P.I. [Belarusian State University, Nezalezhnastsi Av. 4, Minsk 220030 (Belarus)

    2015-08-31

    Cadmium sulfide nanoparticle (NP) deposition by the successive ionic layer adsorption and reaction (SILAR) method on the surface of mesoporous ZnO micro-platelets with a large specific surface area (110 ± 10 m{sup 2}g{sup −1}) results in the formation of ZnO/CdS heterostructures exhibiting a high incident photon-to-current conversion efficiency (Y) not only within the region of CdS fundamental absorption (Y{sub max} = 90%; 0.1 M Na{sub 2}S + 0.1 M Na{sub 2}SO{sub 3}), but also in the sub-band-gap (SBG) range (Y{sub max} = 25%). The onset potentials of SBG photoelectrochemical processes are more positive than the band-gap (BG) onset potential by up to 100 mV. A maximum incident photon-to-current conversion efficiency value for SBG processes is observed at larger amount of deposited CdS in comparison with the case of BG ones. The Urbach energy (E{sub U}) of CdS NPs determined from the photocurrent spectra reaches a maximal value on an early deposition stage (E{sub U} = 93 mV at SILAR cycle number N = 5), then lowers somewhat (E{sub U} = 73 mV at N = 10) and remains steady in the range of N from 20 to 300 (E{sub U} = 67 ± 1 mV). High efficiency of the photoelectrochemical SBG processes are interpreted in terms of light scattering in the ZnO/CdS heterostructures. - Highlights: • ZnO/CdS films demonstrate high quantum efficiency (25%) for sub-band-gap transitions. • Onset photocurrent potentials for sub-band-gap processes differ than those for band-gap ones. • Sub-band-gap transitions are caused by band-tail states in CdS nanoparticles.

  20. Direct imaging of band profile in single layer MoS2 on graphite: quasiparticle energy gap, metallic edge states, and edge band bending.

    Science.gov (United States)

    Zhang, Chendong; Johnson, Amber; Hsu, Chang-Lung; Li, Lain-Jong; Shih, Chih-Kang

    2014-05-14

    Using scanning tunneling microscopy and spectroscopy, we probe the electronic structures of single layer MoS2 on graphite. The apparent quasiparticle energy gap of single layer MoS2 is measured to be 2.15 ± 0.06 eV at 77 K, albeit a higher second conduction band threshold at 0.2 eV above the apparent conduction band minimum is also observed. Combining it with photoluminescence studies, we deduce an exciton binding energy of 0.22 ± 0.1 eV (or 0.42 eV if the second threshold is use), a value that is lower than current theoretical predictions. Consistent with theoretical predictions, we directly observe metallic edge states of single layer MoS2. In the bulk region of MoS2, the Fermi level is located at 1.8 eV above the valence band maximum, possibly due to the formation of a graphite/MoS2 heterojunction. At the edge, however, we observe an upward band bending of 0.6 eV within a short depletion length of about 5 nm, analogous to the phenomena of Fermi level pinning of a 3D semiconductor by metallic surface states.

  1. Electrically controlled band gap and topological phase transition in two-dimensional multilayer germanane

    International Nuclear Information System (INIS)

    Qi, Jingshan; Li, Xiao; Qian, Xiaofeng

    2016-01-01

    Electrically controlled band gap and topological electronic states are important for the next-generation topological quantum devices. In this letter, we study the electric field control of band gap and topological phase transitions in multilayer germanane. We find that although the monolayer and multilayer germananes are normal insulators, a vertical electric field can significantly reduce the band gap of multilayer germananes owing to the giant Stark effect. The decrease of band gap eventually leads to band inversion, transforming them into topological insulators with nontrivial Z_2 invariant. The electrically controlled topological phase transition in multilayer germananes provides a potential route to manipulate topologically protected edge states and design topological quantum devices. This strategy should be generally applicable to a broad range of materials, including other two-dimensional materials and ultrathin films with controlled growth.

  2. Acceptor-modulated optical enhancements and band-gap narrowing in ZnO thin films

    Science.gov (United States)

    Hassan, Ali; Jin, Yuhua; Irfan, Muhammad; Jiang, Yijian

    2018-03-01

    Fermi-Dirac distribution for doped semiconductors and Burstein-Moss effect have been correlated first time to figure out the conductivity type of ZnO. Hall Effect in the Van der Pauw configuration has been applied to reconcile our theoretical estimations which evince our assumption. Band-gap narrowing has been found in all p-type samples, whereas blue Burstein-Moss shift has been recorded in the n-type films. Atomic Force Microscopic (AFM) analysis shows that both p-type and n-type films have almost same granular-like structure with minor change in average grain size (˜ 6 nm to 10 nm) and surface roughness rms value 3 nm for thickness ˜315 nm which points that grain size and surface roughness did not play any significant role in order to modulate the conductivity type of ZnO. X-ray diffraction (XRD), Energy Dispersive X-ray Spectroscopy (EDS) and X-ray Photoelectron Spectroscopy (XPS) have been employed to perform the structural, chemical and elemental analysis. Hexagonal wurtzite structure has been observed in all samples. The introduction of nitrogen reduces the crystallinity of host lattice. 97% transmittance in the visible range with 1.4 × 107 Ω-1cm-1 optical conductivity have been detected. High absorption value in the ultra-violet (UV) region reveals that NZOs thin films can be used to fabricate next-generation high-performance UV detectors.

  3. Acceptor-modulated optical enhancements and band-gap narrowing in ZnO thin films

    Directory of Open Access Journals (Sweden)

    Ali Hassan

    2018-03-01

    Full Text Available Fermi-Dirac distribution for doped semiconductors and Burstein-Moss effect have been correlated first time to figure out the conductivity type of ZnO. Hall Effect in the Van der Pauw configuration has been applied to reconcile our theoretical estimations which evince our assumption. Band-gap narrowing has been found in all p-type samples, whereas blue Burstein-Moss shift has been recorded in the n-type films. Atomic Force Microscopic (AFM analysis shows that both p-type and n-type films have almost same granular-like structure with minor change in average grain size (∼ 6 nm to 10 nm and surface roughness rms value 3 nm for thickness ∼315 nm which points that grain size and surface roughness did not play any significant role in order to modulate the conductivity type of ZnO. X-ray diffraction (XRD, Energy Dispersive X-ray Spectroscopy (EDS and X-ray Photoelectron Spectroscopy (XPS have been employed to perform the structural, chemical and elemental analysis. Hexagonal wurtzite structure has been observed in all samples. The introduction of nitrogen reduces the crystallinity of host lattice. 97% transmittance in the visible range with 1.4 × 107 Ω-1cm-1 optical conductivity have been detected. High absorption value in the ultra-violet (UV region reveals that NZOs thin films can be used to fabricate next-generation high-performance UV detectors.

  4. From the Kohn-Sham band gap to the fundamental gap in solids. An integer electron approach.

    Science.gov (United States)

    Baerends, E J

    2017-06-21

    It is often stated that the Kohn-Sham occupied-unoccupied gap in both molecules and solids is "wrong". We argue that this is not a correct statement. The KS theory does not allow to interpret the exact KS HOMO-LUMO gap as the fundamental gap (difference (I - A) of electron affinity (A) and ionization energy (I), twice the chemical hardness), from which it indeed differs, strongly in molecules and moderately in solids. The exact Kohn-Sham HOMO-LUMO gap in molecules is much below the fundamental gap and very close to the much smaller optical gap (first excitation energy), and LDA/GGA yield very similar gaps. In solids the situation is different: the excitation energy to delocalized excited states and the fundamental gap (I - A) are very similar, not so disparate as in molecules. Again the Kohn-Sham and LDA/GGA band gaps do not represent (I - A) but are significantly smaller. However, the special properties of an extended system like a solid make it very easy to calculate the fundamental gap from the ground state (neutral system) band structure calculations entirely within a density functional framework. The correction Δ from the KS gap to the fundamental gap originates from the response part v resp of the exchange-correlation potential and can be calculated very simply using an approximation to v resp . This affords a calculation of the fundamental gap at the same level of accuracy as other properties of crystals at little extra cost beyond the ground state bandstructure calculation. The method is based on integer electron systems, fractional electron systems (an ensemble of N- and (N + 1)-electron systems) and the derivative discontinuity are not invoked.

  5. Two-dimensional microwave band-gap structures of different ...

    Indian Academy of Sciences (India)

    - stant and/or magnetic permeability (or in particular impedance) are periodic and the propagation of electromagnetic waves is forbidden at certain frequencies when allowed to pass through these structures. This is similar to the electronic band.

  6. Semiconductor

    International Nuclear Information System (INIS)

    2000-01-01

    This book deals with process and measurement of semiconductor. It contains 20 chapters, which goes as follows; semiconductor industry, introduction of semiconductor manufacturing, yield of semiconductor process, materials, crystal growth and a wafer forming, PN, control pollution, oxidation, photomasking photoresist chemistry, photomasking technologies, diffusion and ion injection, chemical vapor deposition, metallization, wafer test and way of evaluation, semiconductor elements, integrated circuit and semiconductor circuit technology.

  7. Hypersonic modulation of light in three-dimensional photonic and phononic band-gap materials.

    Science.gov (United States)

    Akimov, A V; Tanaka, Y; Pevtsov, A B; Kaplan, S F; Golubev, V G; Tamura, S; Yakovlev, D R; Bayer, M

    2008-07-18

    The elastic coupling between the a-SiO2 spheres composing opal films brings forth three-dimensional periodic structures which besides a photonic stop band are predicted to also exhibit complete phononic band gaps. The influence of elastic crystal vibrations on the photonic band structure has been studied by injection of coherent hypersonic wave packets generated in a metal transducer by subpicosecond laser pulses. These studies show that light with energies close to the photonic band gap can be efficiently modulated by hypersonic waves.

  8. Band gap narrowing and fluorescence properties of nickel doped SnO2 nanoparticles

    International Nuclear Information System (INIS)

    Ahmed, Arham S.; Shafeeq, M. Muhamed; Singla, M.L.; Tabassum, Sartaj; Naqvi, Alim H.; Azam, Ameer

    2011-01-01

    Nickel-doped tin oxide nanoparticles (sub-5 nm size) with intense fluorescence emission behavior have been synthesized by sol-gel route. The structural and compositional analysis has been carried out by using XRD, TEM, FESEM and EDAX. The optical absorbance spectra indicate a band gap narrowing effect and it was found to increase with the increase in nickel concentration. The band gap narrowing at low dopant concentration ( 2 -SnO 2-x alloying effect and for higher doping it may be due to the formation of defect sub-bands below the conduction band.

  9. Band gap narrowing and fluorescence properties of nickel doped SnO{sub 2} nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Ahmed, Arham S; Shafeeq, M Muhamed [Centre of Excellence in Materials Science (Nanomaterials), Department of Applied Physics, Z. H. College of Engineering and Technology, Aligarh Muslim University, Aligarh-202002 (India); Singla, M L [Central Scientific Instruments Organization (CSIO), Council of Scientific and Industrial Research (CSIR), Materials Research and Bio-Nanotechnology Division, Sector - 30/C, Chandigarh-160030 (India); Tabassum, Sartaj [Department of Chemistry, Aligarh Muslim University, Aligarh-202002 (India); Naqvi, Alim H [Centre of Excellence in Materials Science (Nanomaterials), Department of Applied Physics, Z. H. College of Engineering and Technology, Aligarh Muslim University, Aligarh-202002 (India); Azam, Ameer [Centre of Excellence in Materials Science (Nanomaterials), Department of Applied Physics, Z. H. College of Engineering and Technology, Aligarh Muslim University, Aligarh-202002 (India)

    2011-01-15

    Nickel-doped tin oxide nanoparticles (sub-5 nm size) with intense fluorescence emission behavior have been synthesized by sol-gel route. The structural and compositional analysis has been carried out by using XRD, TEM, FESEM and EDAX. The optical absorbance spectra indicate a band gap narrowing effect and it was found to increase with the increase in nickel concentration. The band gap narrowing at low dopant concentration (<5%) can be assigned to SnO{sub 2}-SnO{sub 2-x} alloying effect and for higher doping it may be due to the formation of defect sub-bands below the conduction band.

  10. Complete flexural vibration band gaps in membrane-like lattice structures

    International Nuclear Information System (INIS)

    Yu Dianlong; Liu Yaozong; Qiu Jing; Wang Gang; Zhao Honggang

    2006-01-01

    The propagation of flexural vibration in the periodical membrane-like lattice structure is studied. The band structure calculated with the plane wave expansion method indicates the existence of complete gaps. The frequency response function of a finite periodic structure is simulated with finite element method. Frequency ranges with vibration attenuation are in good agreement with the gaps found in the band structure. Much larger attenuations are found in the complete gaps comparing to those directional ones. The existence of complete flexural vibration gaps in such a lattice structure provides a new idea for vibration control of thin plates

  11. Robust indirect band gap and anisotropy of optical absorption in B-doped phosphorene.

    Science.gov (United States)

    Wu, Zhi-Feng; Gao, Peng-Fei; Guo, Lei; Kang, Jun; Fang, Dang-Qi; Zhang, Yang; Xia, Ming-Gang; Zhang, Sheng-Li; Wen, Yu-Hua

    2017-12-06

    A traditional doping technique plays an important role in the band structure engineering of two-dimensional nanostructures. Since electron interaction is changed by doping, the optical and electrochemical properties could also be significantly tuned. In this study, density functional theory calculations have been employed to explore the structural stability, and electronic and optical properties of B-doped phosphorene. The results show that all B-doped phosphorenes are stable with a relatively low binding energy. Of particular interest is that these B-doped systems exhibit an indirect band gap, which is distinct from the direct one of pure phosphorene. Despite the different concentrations and configurations of B dopants, such indirect band gaps are robust. The screened hybrid density functional HSE06 predicts that the band gap of B-doped phosphorene is slightly smaller than that of pure phosphorene. Spatial charge distributions at the valence band maximum (VBM) and the conduction band minimum (CBM) are analyzed to understand the features of an indirect band gap. By comparison with pure phosphorene, B-doped phosphorenes exhibit strong anisotropy and intensity of optical absorption. Moreover, B dopants could enhance the stability of Li adsorption on phosphorene with less sacrifice of the Li diffusion rate. Our results suggest that B-doping is an effective way of tuning the band gap, enhancing the intensity of optical absorption and improving the performances of Li adsorption, which could promote potential applications in novel optical devices and lithium-ion batteries.

  12. Band gap opening in α-graphyne by adsorption of organic molecule

    Science.gov (United States)

    Majidi, R.; Karami, A. R.

    2014-09-01

    The lack of a band gap limits the application of graphyne in nanoelectronic devices. We have investigated possibility of opening a band gap in α-graphyne by adsorption of tetracyanoethylene. The electronic property of α-graphyne in the presence of different numbers of tetracyanoethylene has been studied using density functional theory. It is found that charge is transferred from graphyne sheet to tetracyanoethylene molecules. In the presence of this electron acceptor molecule, a semimetal α-graphyne shows semiconducting property. The energy band gap at the Dirac point is enhanced by increasing the number of tetracyanoethylene. Our results provide a simple method to create and control the band gap in α-graphyne.

  13. Tuning and switching of band gap of the periodically undulated beam by the snap through buckling

    Directory of Open Access Journals (Sweden)

    Y. Li

    2017-05-01

    Full Text Available We propose highly tuning and switching band gaps of phononic crystals through the snap through buckling by investigating wave propagation in a designed tractable undulated beam with single material and periodically arched shape. A series of numerical analyses are conducted to offer a thorough understanding of the evolution of the band gaps as a function of the vertical applied load. We find out that the interesting snap through buckling induced by the vertical load can alter the width of the band gap of the undulated beam dramatically, even switch them on and off. Our researches show an effective strategy to tune the band gaps of phononic crystals through the snap through buckling behavior.

  14. Triple photonic band-gap structure dynamically induced in the presence of spontaneously generated coherence

    International Nuclear Information System (INIS)

    Gao Jinwei; Bao Qianqian; Wan Rengang; Cui Cuili; Wu Jinhui

    2011-01-01

    We study a cold atomic sample coherently driven into the five-level triple-Λ configuration for attaining a dynamically controlled triple photonic band-gap structure. Our numerical calculations show that three photonic band gaps with homogeneous reflectivities up to 92% can be induced on demand around the probe resonance by a standing-wave driving field in the presence of spontaneously generated coherence. All these photonic band gaps are severely malformed with probe reflectivities declining rapidly to very low values when spontaneously generated coherence is gradually weakened. The triple photonic band-gap structure can also be attained in a five-level chain-Λ system of cold atoms in the absence of spontaneously generated coherence, which however requires two additional traveling-wave fields to couple relevant levels.

  15. Crystal and defect chemistry influences on band gap trends in alkaline earth perovskites

    International Nuclear Information System (INIS)

    Lee, Soonil; Woodford, William H.; Randall, Clive A.

    2008-01-01

    A number of perovskites with A-site alkaline earth chemistries being Ca, Sr, and Ba, and tetravalent cations including Ce, Zr, and Ti are measured for optical band gap and found to vary systematically with tolerance factor and lattice volume within limits defined by the chemistry of the octahedral site. This paper also focuses on the BaTiO 3 system, considering equilibrated nonstoichiometries, and determines the changes in band gap with respect to Ba/Ti ratios. It was found that the optical band gap changes in the solid solution regime and is invariant in the second phase regions, as would be expected. In the cases of Ba/Ti 1.0 stoichiometries, there is a distinct Urbach tail and the trend with lattice volume no longer holds. It is inferred that the V Ti q prime-2V O partial Schottky complex controls the band gap trend with Ba-rich nonstoichiometries

  16. Magnonic band gaps in two-dimension magnonic crystals with diffuse interfaces

    International Nuclear Information System (INIS)

    Wang, Qi; Zhang, Huaiwu; Ma, Guokun; Tang, Xiaoli; Liao, Yulong; Zhong, Zhiyong

    2014-01-01

    In this paper, the plane wave method is extended to include the diffuse interface in the calculation of the dispersion of spin waves in two-dimension magnonic crystals. The diffuse interfaces with linear and sinusoidal profiles of variation in the spontaneous magnetization and exchange constant are considered and the effects of the thicknesses and profiles of diffuse interfaces on the magnonic band gaps are investigated. The results show that the thicknesses and profiles of diffuse interfaces are clearly seen to play a significant role in determining the size and position of the magnonic band gaps in the both square and triangular lattices in the exchange interaction regime. The smooth (linear or sinusoidal) interface does not lead to disappearance of the band gaps, instead it may lead to larger band gaps than those in the model with sharp (infinitely thin) diffuse interface under certain conditions

  17. Molecular design for improved photovoltaic efficiency: band gap and absorption coefficient engineering

    KAUST Repository

    Mondal, Rajib; Ko, Sangwon; Norton, Joseph E.; Miyaki, Nobuyuki; Becerril, Hector A.; Verploegen, Eric; Toney, Michael F.; Bré das, Jean-Luc; McGehee, Michael D.; Bao, Zhenan

    2009-01-01

    Removing the adjacent thiophene groups around the acceptor core in low band gap polymers significantly enhances solar cell efficiency through increasing the optical absorption and raising the ionization potential of the polymer. © 2009 The Royal Society of Chemistry.

  18. Band gap engineering of N-alloyed Ga2O3 thin films

    Directory of Open Access Journals (Sweden)

    Dongyu Song

    2016-06-01

    Full Text Available The authors report the tuning of band gap of GaON ternary alloy in a wide range of 2.75 eV. The samples were prepared by a two-step nitridation method. First, the samples were deposited on 2-inch fused silica substrates by megnetron sputtering with NH3 and Ar gas for 60 minutes. Then they were annealed in NH3 ambience at different temperatures. The optical band gap energies are calculated from transmittance measurements. With the increase of nitridation temperature, the band gap gradually decreases from 4.8 eV to 2.05 eV. X-ray diffraction results indicate that as-deposited amorphous samples can crystallize into monoclinic and hexagonal structures after they were annealed in oxygen or ammonia ambience, respectively. The narrowing of the band gap is attributed to the enhanced repulsion of N2p -Ga3d orbits and formation of hexagonal structure.

  19. Reducing support loss in micromechanical ring resonators using phononic band-gap structures

    Energy Technology Data Exchange (ETDEWEB)

    Hsu, Feng-Chia; Huang, Tsun-Che; Wang, Chin-Hung; Chang, Pin [Industrial Technology Research Institute-South, Tainan 709, Taiwan (China); Hsu, Jin-Chen, E-mail: fengchiahsu@itri.org.t, E-mail: hsujc@yuntech.edu.t [Department of Mechanical Engineering, National Yunlin University of Science and Technology, Douliou, Yunlin 64002, Taiwan (China)

    2011-09-21

    In micromechanical resonators, energy loss via supports into the substrates may lead to a low quality factor. To eliminate the support loss, in this paper a phononic band-gap structure is employed. We demonstrate a design of phononic-crystal (PC) strips used to support extensional wine-glass mode ring resonators to increase the quality factor. The PC strips are introduced to stop elastic-wave propagation by the band-gap and deaf-band effects. Analyses of resonant characteristics of the ring resonators and the dispersion relations, eigenmodes, and transmission properties of the PC strips are presented. With the proposed resonator architecture, the finite-element simulations show that the leaky power is effectively reduced and the stored energy inside the resonators is enhanced simultaneously as the operating frequencies of the resonators are within the band gap or deaf bands. Realization of a high quality factor micromechanical ring resonator with minimized support loss is expected.

  20. Reducing support loss in micromechanical ring resonators using phononic band-gap structures

    International Nuclear Information System (INIS)

    Hsu, Feng-Chia; Huang, Tsun-Che; Wang, Chin-Hung; Chang, Pin; Hsu, Jin-Chen

    2011-01-01

    In micromechanical resonators, energy loss via supports into the substrates may lead to a low quality factor. To eliminate the support loss, in this paper a phononic band-gap structure is employed. We demonstrate a design of phononic-crystal (PC) strips used to support extensional wine-glass mode ring resonators to increase the quality factor. The PC strips are introduced to stop elastic-wave propagation by the band-gap and deaf-band effects. Analyses of resonant characteristics of the ring resonators and the dispersion relations, eigenmodes, and transmission properties of the PC strips are presented. With the proposed resonator architecture, the finite-element simulations show that the leaky power is effectively reduced and the stored energy inside the resonators is enhanced simultaneously as the operating frequencies of the resonators are within the band gap or deaf bands. Realization of a high quality factor micromechanical ring resonator with minimized support loss is expected.

  1. Investigation of photonic band gaps with special emphasis on hyperuniform structures

    OpenAIRE

    Siedentop, Lukas

    2016-01-01

    A toolbox of considerable size was collected within the course of this work that enables the study of photonic meta materials. It is now possible to successfully simulate, fabricate and moreover characterise meta materials with a photonic band gap. This is of great interest for applications, where waveguides are one possible object of interest, as well as fundamental theoretical investigations, namely identify the properties a pattern needs to posses to form such a photonic band gap, for exam...

  2. Linewidth of Cyclotron Absorption in Band-Gap Graphene: Relaxation Time Approximation vs. Monte Carlo Method

    OpenAIRE

    S.V. Kryuchkov; E.I. Kukhar’; D.V. Zav’yalov

    2015-01-01

    The power of the elliptically polarized electromagnetic radiation absorbed by band-gap graphene in presence of constant magnetic field is calculated. The linewidth of cyclotron absorption is shown to be non-zero even if the scattering is absent. The calculations are performed analytically with the Boltzmann kinetic equation and confirmed numerically with the Monte Carlo method. The dependence of the linewidth of the cyclotron absorption on temperature applicable for a band-gap graphene in the...

  3. Estimation of photonic band gap in the hollow core cylindrical multilayer structure

    Science.gov (United States)

    Chourasia, Ritesh Kumar; Singh, Vivek

    2018-04-01

    The propagation characteristic of two hollow core cylindrical multilayer structures having high and low refractive index contrast of cladding regions have been studied and compared at two design wavelengths i.e. 1550 nm and 632.8 nm. With the help of transfer matrix method a relation between the incoming light wave and outgoing light wave has been developed using the boundary matching technique. In high refractive index contrast, small numbers of layers are sufficient to provide perfect band gap in both design wavelengths. The spectral position and width of band gap is highly depending on the optical path of incident light in all considered cases. For sensing application, the sensitivity of waveguide can be obtained either by monitoring the width of photonic band gap or by monitoring the spectral shift of photonic band gap. Change in the width of photonic band gap with the core refractive index is larger in high refractive index contrast of cladding materials. However, in the case of monitoring the spectral shift of band gap, the obtained sensitivity is large for low refractive index contrast of cladding materials and further it increases with increase of design wavelength.

  4. Analysis of optical band-gap shift in impurity doped ZnO thin films by using nonparabolic conduction band parameters

    International Nuclear Information System (INIS)

    Kim, Won Mok; Kim, Jin Soo; Jeong, Jeung-hyun; Park, Jong-Keuk; Baik, Young-Jun; Seong, Tae-Yeon

    2013-01-01

    Polycrystalline ZnO thin films both undoped and doped with various types of impurities, which covered the wide carrier concentration range of 10 16 –10 21 cm −3 , were prepared by magnetron sputtering, and their optical-band gaps were investigated. The experimentally measured optical band-gap shifts were analyzed by taking into account the carrier density dependent effective mass determined by the first-order nonparabolicity approximation. It was shown that the measured shifts in optical band-gaps in ZnO films doped with cationic dopants, which mainly perturb the conduction band, could be well represented by theoretical estimation in which the band-gap widening due to the band-filling effect and the band-gap renormalization due to the many-body effect derived for a weakly interacting electron-gas model were combined and the carrier density dependent effective mass was incorporated. - Highlights: ► Optical band-gaps of polycrystalline ZnO thin films were analyzed. ► Experimental carrier concentration range covered from 10 16 to 10 21 cm −3 . ► Nonparabolic conduction band parameters were used in theoretical analysis. ► The band-filling and the band-gap renormalization effects were considered. ► The measured optical band-gap shifts corresponded well with the calculated ones

  5. Giant modulation of the electronic band gap of carbon nanotubes by dielectric screening

    NARCIS (Netherlands)

    Aspitarte, Lee; McCulley, Daniel R.; Bertoni, Andrea; Island, J.O.; Ostermann, Marvin; Rontani, Massimo; Steele, G.A.; Minot, Ethan D.

    2017-01-01

    Carbon nanotubes (CNTs) are a promising material for high-performance electronics beyond silicon. But unlike silicon, the nature of the transport band gap in CNTs is not fully understood. The transport gap in CNTs is predicted to be strongly driven by electron-electron (e-e) interactions and

  6. Study of radiation defects by in-situ measurements of the Hall effect in narrow-gap semiconductors

    International Nuclear Information System (INIS)

    Favre, J.

    1990-01-01

    Semiconducting compounds of II-VI, III-V and IV-VI groups were irradiated in liquid hydrogen by high energy (0.7 to 2.7 MeV) electrons. The Hall coefficient and resistivity variations were measured in situ during irradiation. The doping by irradiation induced defects is of p-type in III-V group compounds, while n-type doping occurs in II-VI and IV-VI group materials. A semiconductor to insulator or reverse transition was observed under irradiation when the chemical potential crossed the band edges. In IV-VI group compounds the two successive transitions take place in initially p-type samples. A metastable behaviour, characteristic to strong compensation, appears in the vicinity of those semiconductor - insulator transitions in IV-VI compounds. The slope of free carrier concentration vs. fluence variation was analyzed. It was compared to defect creation rates, calculated in the framework of a cascade model. The charge state of created defects was deduced in this way. - In IV-VI group compounds, the presence of localized levels degenerated with the conduction band and, in PbTe, of additional defect associated levels in the forbidden gap, was demonstrated. Those results are consistent with the saturation of electron concentration increase at high fluence as well as with the analysis of annealing experiments. - In Hg 1-x Cd x Te compounds, the analysis of electron concentration versus fluence increase indicates that only mercury Frenkel pairs are electrically active. The variation with cadmium content of the defect associated level energy was deduced from the saturation values of the electron concentration [fr

  7. Band gap of two-dimensional fiber-air photonic crystals

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Shu, E-mail: yangshu5678@163.com; Li, Masha

    2016-04-15

    A two-dimensional photonic crystal (PC) composed of textile fiber and air is initially discussed in this paper. Textile materials are so called soft materials, which are different from the previous PCs composed of rigid materials. The plain wave expansion method is used to calculate band structure of different PCs by altering component properties or structural parameters. Results show that the dielectric constant of textile fibers, fiber filling ratio and lattice arrangement are effective factors which influence PCs' band gap. Yet lattice constant and fiber diameter make inconspicuous influence on the band gap feature.

  8. Bose-Einstein condensates in optical lattices: Band-gap structure and solitons

    International Nuclear Information System (INIS)

    Louis, Pearl J. Y.; Kivshar, Yuri S.; Ostrovskaya, Elena A.; Savage, Craig M.

    2003-01-01

    We analyze the existence and stability of spatially extended (Bloch-type) and localized states of a Bose-Einstein condensate loaded into an optical lattice. In the framework of the Gross-Pitaevskii equation with a periodic potential, we study the band-gap structure of the matter-wave spectrum in both the linear and nonlinear regimes. We demonstrate the existence of families of spatially localized matter-wave gap solitons, and analyze their stability in different band gaps, for both repulsive and attractive atomic interactions

  9. Tight-Binding Parametrization for Photonic Band Gap Materials

    International Nuclear Information System (INIS)

    Lidorikis, E.; Sigalas, M.M.; Soukoulis, C.M.; Economou, E.N.; Soukoulis, C.M.

    1998-01-01

    The idea of the linear combination of atomic orbitals method, well known from the study of electrons, is extended to the classical wave case. The Mie resonances of the isolated scatterer in the classical wave case are analogous to the atomic orbitals in the electronic case. The matrix elements of the two-dimensional tight-binding (TB) Hamiltonian are obtained by fitting to ab initio results. The transferability of the TB model is tested by reproducing accurately the band structure of different 2D lattices, with and without defects, and at two different dielectric contrasts. copyright 1998 The American Physical Society

  10. Robust band gap and half-metallicity in graphene with triangular perforations

    Science.gov (United States)

    Gregersen, Søren Schou; Power, Stephen R.; Jauho, Antti-Pekka

    2016-06-01

    Ideal graphene antidot lattices are predicted to show promising band gap behavior (i.e., EG≃500 meV) under carefully specified conditions. However, for the structures studied so far this behavior is critically dependent on superlattice geometry and is not robust against experimentally realistic disorders. Here we study a rectangular array of triangular antidots with zigzag edge geometries and show that their band gap behavior qualitatively differs from the standard behavior which is exhibited, e.g., by rectangular arrays of armchair-edged triangles. In the spin unpolarized case, zigzag-edged antidots give rise to large band gaps compared to armchair-edged antidots, irrespective of the rules which govern the existence of gaps in armchair-edged antidot lattices. In addition the zigzag-edged antidots appear more robust than armchair-edged antidots in the presence of geometrical disorder. The inclusion of spin polarization within a mean-field Hubbard approach gives rise to a large overall magnetic moment at each antidot due to the sublattice imbalance imposed by the triangular geometry. Half-metallic behavior arises from the formation of spin-split dispersive states near the Fermi energy, reducing the band gaps compared to the unpolarized case. This behavior is also found to be robust in the presence of disorder. Our results highlight the possibilities of using triangular perforations in graphene to open electronic band gaps in systems with experimentally realistic levels of disorder, and furthermore, of exploiting the strong spin dependence of the system for spintronic applications.

  11. Spin-relaxation time in the impurity band of wurtzite semiconductors

    Science.gov (United States)

    Tamborenea, Pablo I.; Wellens, Thomas; Weinmann, Dietmar; Jalabert, Rodolfo A.

    2017-09-01

    The spin-relaxation time for electrons in the impurity band of semiconductors with wurtzite crystal structure is determined. The effective Dresselhaus spin-orbit interaction Hamiltonian is taken as the source of the spin relaxation at low temperature and for doping densities corresponding to the metallic side of the metal-insulator transition. The spin-flip hopping matrix elements between impurity states are calculated and used to set up a tight-binding Hamiltonian that incorporates the symmetries of wurtzite semiconductors. The spin-relaxation time is obtained from a semiclassical model of spin diffusion, as well as from a microscopic self-consistent diagrammatic theory of spin and charge diffusion in doped semiconductors. Estimates are provided for particularly important materials. The theoretical spin-relaxation times compare favorably with the corresponding low-temperature measurements in GaN and ZnO. For InN and AlN we predict that tuning of the spin-orbit coupling constant induced by an external potential leads to a potentially dramatic increase of the spin-relaxation time related to the mechanism under study.

  12. Emergent properties resulting from type-II band alignment in semiconductor nanoheterostructures.

    Science.gov (United States)

    Lo, Shun S; Mirkovic, Tihana; Chuang, Chi-Hung; Burda, Clemens; Scholes, Gregory D

    2011-01-11

    The development of elegant synthetic methodologies for the preparation of monocomponent nanocrystalline particles has opened many possibilities for the preparation of heterostructured semiconductor nanostructures. Each of the integrated nanodomains is characterized by its individual physical properties, surface chemistry, and morphology, yet, these multicomponent hybrid particles present ideal systems for the investigation of the synergetic properties that arise from the material combination in a non-additive fashion. Of particular interest are type-II heterostructures, where the relative band alignment of their constituent semiconductor materials promotes a spatial separation of the electron and hole following photoexcitation, a highly desirable property for photovoltaic applications. This article highlights recent progress in both synthetic strategies, which allow for material and architectural modulation of novel nanoheterostructures, as well as the experimental work that provides insight into the photophysical properties of type-II heterostructures. The effects of external factors, such as electric fields, temperature, and solvent are explored in conjunction with exciton and multiexciton dynamics and charge transfer processes typical for type-II semiconductor heterostructures.

  13. Inverse problem of the vibrational band gap of periodically supported beam

    Science.gov (United States)

    Shi, Xiaona; Shu, Haisheng; Dong, Fuzhen; Zhao, Lei

    2017-04-01

    The researches of periodic structures have a long history with the main contents confined in the field of forward problem. In this paper, the inverse problem is considered and an overall frame is proposed which includes two main stages, i.e., the band gap criterion and its optimization. As a preliminary investigation, the inverse problem of the flexural vibrational band gap of a periodically supported beam is analyzed. According to existing knowledge of its forward problem, the band gap criterion is given in implicit form. Then, two cases with three independent parameters, namely the double supported case and the triple one, are studied in detail and the explicit expressions of the feasible domain are constructed by numerical fitting. Finally, the parameter optimization of the double supported case with three variables is conducted using genetic algorithm aiming for the best mean attenuation within specified frequency band.

  14. Graphene-induced band gap renormalization in polythiophene: a many-body perturbation study

    Science.gov (United States)

    Marsusi, F.; Fedorov, I. A.; Gerivani, S.

    2018-01-01

    Density functional theory and many-body perturbation theory at the G0W0 level are employed to study the electronic properties of polythiophene (PT) adsorbed on the graphene surface. Analysis of the charge density difference shows that substrate-adsorbate interaction leads to a strong physisorption and interfacial electric dipole moment formation. The electrostatic potential displays a  -0.19 eV shift in the graphene work function from its initial value of 4.53 eV, as the result of the interaction. The LDA band gap of the polymer does not show any change. However, the band structure exhibits weak orbital hybridizations resulting from slight overlapping between the polymer and graphene states wave functions. The interfacial polarization effects on the band gap and levels alignment are investigated at the G0W0 level and show a notable reduction of PT band gap compared to that of the isolated chain.

  15. Robust band gap and half-metallicity in graphene with triangular perforations

    DEFF Research Database (Denmark)

    Gregersen, Søren Schou; Power, Stephen; Jauho, Antti-Pekka

    2016-01-01

    Ideal graphene antidot lattices are predicted to show promising band gap behavior (i.e., EG ≅ 500 meV) under carefully specified conditions. However, for the structures studied so far this behavior is critically dependent on superlattice geometry and is not robust against experimentally realistic...... disorders. Here we study a rectangular array of triangular antidots with zigzag edge geometries and show that their band gap behavior qualitatively differs from the standard behavior which is exhibited, e.g., by rectangular arrays of armchair-edged triangles. In the spin unpolarized case, zigzag......-edged antidots give rise to large band gaps compared to armchair-edged antidots, irrespective of the rules which govern the existence of gaps in armchair-edged antidot lattices. In addition the zigzag-edged antidots appear more robust than armchair-edged antidots in the presence of geometrical disorder...

  16. Design of nanostrip magnonic crystal waveguides with a single magnonic band gap

    International Nuclear Information System (INIS)

    Wang, Qi; Zhong, Zhiyong; Jin, Lichuan; Tang, Xiaoli; Bai, Feiming; Zhang, Huaiwu; Beach, Geoffrey S.D.

    2013-01-01

    A novel planar structure of magnonic-crystal waveguide (MCW) with periodic rectangular-shaped holes embedded in a magnetic nanostrip film was designed. The effects of the distance between rectangular-shaped holes in the width direction of MCW on magnonic band structures were studied by micromagnetic simulations. The results show that a MCW with a single magnonic band gap can be obtained by adjusting the distance to meet the condition of Bragg reflection of spin waves in the width direction of MCW. Moreover, the center frequency and width of magnonic gap can be regulated by changing the period and length of rectangular-shaped holes. - Highlights: • Design a novel planar structure of magnonic-crystal waveguide. • The physical origin of a single magnonic band gap. • Study of the center frequency and width of magnonic gap

  17. Tunable Band Gap and Conductivity Type of ZnSe/Si Core-Shell Nanowire Heterostructures

    Directory of Open Access Journals (Sweden)

    Yijie Zeng

    2014-10-01

    Full Text Available The electronic properties of zincblende ZnSe/Si core-shell nanowires (NWs with a diameter of 1.1–2.8 nm are calculated by means of the first principle calculation. Band gaps of both ZnSe-core/Si-shell and Si-core/ZnSe-shell NWs are much smaller than those of pure ZnSe or Si NWs. Band alignment analysis reveals that the small band gaps of ZnSe/Si core-shell NWs are caused by the interface state. Fixing the ZnSe core size and enlarging the Si shell would turn the NWs from intrinsic to p-type, then to metallic. However, Fixing the Si core and enlarging the ZnSe shell would not change the band gap significantly. The partial charge distribution diagram shows that the conduction band maximum (CBM is confined in Si, while the valence band maximum (VBM is mainly distributed around the interface. Our findings also show that the band gap and conductivity type of ZnSe/Si core-shell NWs can be tuned by the concentration and diameter of the core-shell material, respectively.

  18. Lamb wave band gaps in a double-sided phononic plate

    Science.gov (United States)

    Wang, Peng; Chen, Tian-Ning; Yu, Kun-Peng; Wang, Xiao-Peng

    2013-02-01

    In this paper, we report on the theoretical investigation of the propagation characteristics of Lamb wave in a phononic crystal structure constituted by a square array of cylindrical stubs deposited on both sides of a thin homogeneous plate. The dispersion relations, the power transmission spectra, and the displacement fields of the eigenmodes are studied by using the finite-element method. We investigate the evolution of band gaps in the double-sided phononic plate with stub height on both sides arranged from an asymmetrical distribution to a symmetrical distribution gradually. Numerical results show that as the double stubs in a unit cell arranged more symmetrically on both sides, band width shifts, new band gaps appear, and the bands become flat due to localized resonant modes which couple with plate modes. Specially, more band gaps and flat bands can be found in the symmetrical system as a result of local resonances of the stubs which interact in a stronger way with the plate modes. Moreover, the symmetrical double-sided plate exhibits lower and smaller band gap than that of the asymmetrical plate. These propagation properties of elastic or acoustic waves in the double-sided plate can potentially be utilized to generate filters, slow the group velocity, low-frequency sound insulation, and design acoustic sensors.

  19. A Unifying Perspective on Oxygen Vacancies in Wide Band Gap Oxides.

    Science.gov (United States)

    Linderälv, Christopher; Lindman, Anders; Erhart, Paul

    2018-01-04

    Wide band gap oxides are versatile materials with numerous applications in research and technology. Many properties of these materials are intimately related to defects, with the most important defect being the oxygen vacancy. Here, using electronic structure calculations, we show that the charge transition level (CTL) and eigenstates associated with oxygen vacancies, which to a large extent determine their electronic properties, are confined to a rather narrow energy range, even while band gap and the electronic structure of the conduction band vary substantially. Vacancies are classified according to their character (deep versus shallow), which shows that the alignment of electronic eigenenergies and CTL can be understood in terms of the transition between cavity-like localized levels in the large band gap limit and strong coupling between conduction band and vacancy states for small to medium band gaps. We consider both conventional and hybrid functionals and demonstrate that the former yields results in very good agreement with the latter provided that band edge alignment is taken into account.

  20. Quantized conductance doubling and hard gap in a two-dimensional semiconductor-superconductor heterostructure

    DEFF Research Database (Denmark)

    Kjærgaard, Morten; Nichele, F; Suominen, Henri Juhani

    2016-01-01

    topological matter is by coupling a 2D electron gas with strong spin-orbit interaction to an s-wave superconductor. Previous efforts along these lines have been adversely affected by interface disorder and unstable gating. Here we show measurements on a gateable InGaAs/InAs 2DEG with patterned epitaxial Al......, yielding devices with atomically pristine interfaces between semiconductor and superconductor. Using surface gates to form a quantum point contact (QPC), we find a hard superconducting gap in the tunnelling regime. When the QPC is in the open regime, we observe a first conductance plateau at 4e(2)/h...

  1. Theoretical Prediction of an Antimony-Silicon Monolayer (penta-Sb2Si): Band Gap Engineering by Strain Effect

    Science.gov (United States)

    Morshedi, Hosein; Naseri, Mosayeb; Hantehzadeh, Mohammad Reza; Elahi, Seyed Mohammad

    2018-04-01

    In this paper, using a first principles calculation, a two-dimensional structure of silicon-antimony named penta-Sb2Si is predicted. The structural, kinetic, and thermal stabilities of the predicted monolayer are confirmed by the cohesive energy calculation, phonon dispersion analysis, and first principles molecular dynamic simulation, respectively. The electronic properties investigation shows that the pentagonal Sb2Si monolayer is a semiconductor with an indirect band gap of about 1.53 eV (2.1 eV) from GGA-PBE (PBE0 hybrid functional) calculations which can be effectively engineered by employing external biaxial compressive and tensile strain. Furthermore, the optical characteristics calculation indicates that the predicted monolayer has considerable optical absorption and reflectivity in the ultraviolet region. The results suggest that a Sb2Si monolayer has very good potential applications in new nano-optoelectronic devices.

  2. Research on the Band Gap Characteristics of Two-Dimensional Phononic Crystals Microcavity with Local Resonant Structure

    Directory of Open Access Journals (Sweden)

    Mao Liu

    2015-01-01

    Full Text Available A new two-dimensional locally resonant phononic crystal with microcavity structure is proposed. The acoustic wave band gap characteristics of this new structure are studied using finite element method. At the same time, the corresponding displacement eigenmodes of the band edges of the lowest band gap and the transmission spectrum are calculated. The results proved that phononic crystals with microcavity structure exhibited complete band gaps in low-frequency range. The eigenfrequency of the lower edge of the first gap is lower than no microcavity structure. However, for no microcavity structure type of quadrilateral phononic crystal plate, the second band gap disappeared and the frequency range of the first band gap is relatively narrow. The main reason for appearing low-frequency band gaps is that the proposed phononic crystal introduced the local resonant microcavity structure. This study provides a good support for engineering application such as low-frequency vibration attenuation and noise control.

  3. Acoustic band gaps of the woodpile sonic crystal with the simple cubic lattice

    Energy Technology Data Exchange (ETDEWEB)

    Wu, Liang-Yu; Chen, Lien-Wen, E-mail: chenlw@mail.ncku.edu.t [Department of Mechanical Engineering, National Cheng Kung University, Tainan 70101, Taiwan (China)

    2011-02-02

    This study theoretically and experimentally investigates the acoustic band gap of a three-dimensional woodpile sonic crystal. Such crystals are built by blocks or rods that are orthogonally stacked together. The adjacent layers are perpendicular to each other. The woodpile structure is embedded in air background. Their band structures and transmission spectra are calculated using the finite element method with a periodic boundary condition. The dependence of the band gap on the width of the stacked rods is discussed. The deaf bands in the band structure are observed by comparing with the calculated transmission spectra. The experimental transmission spectra for the {Gamma}-X and {Gamma}-X' directions are also presented. The calculated results are compared with the experimental results.

  4. Electronic structure of filled tetrahedral semiconductors

    NARCIS (Netherlands)

    Wood, D.M.; Zunger, Alex; Groot, R. de

    1985-01-01

    We discuss the susceptibility of zinc-blende semiconductors to band-structure modification by insertion of small atoms at their tetrahedral interstitial states. GaP is found to become a direct-gap semiconductor with two He atoms present at its interstitial sites; Si does not. Analysis of the factors

  5. Determination of shift in energy of band edges and band gap of ZnSe spherical quantum dot

    Science.gov (United States)

    Siboh, Dutem; Kalita, Pradip Kumar; Sarma, Jayanta Kumar; Nath, Nayan Mani

    2018-04-01

    We have determined the quantum confinement induced shifts in energy of band edges and band gap with respect to size of ZnSe spherical quantum dot employing an effective confinement potential model developed in our earlier communication "arXiv:1705.10343". We have also performed phenomenological analysis of our theoretical results in comparison with available experimental data and observe a very good agreement in this regard. Phenomenological success achieved in this regard confirms validity of the confining potential model as well as signifies the capability and applicability of the ansatz for the effective confining potential to have reasonable information in the study of real nano-structured spherical systems.

  6. Observation of large photonic band gaps and defect modes in one-dimensional networked waveguides

    CERN Document Server

    Mir, A; Vasseur, J O; Djafari-Rouhani, B; Fettouhi, N; Boudouti, E H E; Dobrzynski, L; Zemmouri, J

    2003-01-01

    The photonic band structures and transmission spectra of serial loop structures (SLSs), made of loops pasted together with segments of finite length, are investigated experimentally and theoretically. These monomode structures, composed of one-dimensional dielectric materials, may exhibit large stop bands where the propagation of electromagnetic waves is forbidden. The width of these band gaps depends on the geometrical and compositional parameters of the structure and may be drastically increased in a tandem geometry made up of several successive SLSs which differ in their physical characteristics. These SLSs may have potential applications as ultrawide-band filters.

  7. Hybrid functional band gap calculation of SnO6 containing perovskites and their derived structures

    International Nuclear Information System (INIS)

    Lee, Hyewon; Cheong, S.W.; Kim, Bog G.

    2015-01-01

    We have studied the properties of SnO 6 octahedra-containing perovskites and their derived structures using ab initio calculations with different density functionals. In order to predict the correct band gap of the materials, we have used B3LYP hybrid density functional, and the results of B3LYP were compared with those obtained using the local density approximation and generalized gradient approximation data. The calculations have been conducted for the orthorhombic ground state of the SnO 6 containing perovskites. We also have expended the hybrid density functional calculation to the ASnO 3 /A'SnO 3 system with different cation orderings. We propose an empirical relationship between the tolerance factor and the band gap of SnO 6 containing oxide materials based on first principles calculation. - Graphical abstract: (a) Structure of ASnO 3 for orthorhombic ground state. The green ball is A (Ba, Sr, Ca) cation and the small (red) ball on edge is oxygen. SnO 6 octahedrons are plotted as polyhedron. (b) Band gap of ASnO 3 as a function of the tolerance factor for different density functionals. The experimental values of the band gap are marked as green pentagons. (c) ASnO 3 /A'SnO 3 superlattices with two types cation arrangement: [001] layered structure and [111] rocksalt structure, respectively. (d) B3LYP hybrid functional band gaps of ASnO 3 , [001] ordered superlattices, and [111] ordered superlattices of ASnO 3 /A'SnO 3 as a function of the effective tolerance factor. Note the empirical linear relationship between the band gap and effective tolerance factor. - Highlights: • We report the hybrid functional band gap calculation of ASnO 3 and ASnO 3 /A'SnO 3 . • The band gap of ASnO 3 using B3LYP functional reproduces the experimental value. • We propose the linear relationship between the tolerance factor and the band gap

  8. Multi-cavity locally resonant structure with the low frequency and broad band-gaps

    Directory of Open Access Journals (Sweden)

    Jiulong Jiang

    2016-11-01

    Full Text Available A multi-cavity periodic structure with the characteristic of local resonance was proposed in the paper. The low frequency band-gap structure was comparatively analyzed by the finite element method (FEM and electric circuit analogy (ECA. Low frequency band-gap can be opened through the dual influence of the coupling’s resonance in the cavity and the interaction among the couplings between structures. Finally, the influence of the structural factors on the band-gap was analyzed. The results show that the structure, which is divided into three parts equally, has a broader effective band-gap below the frequency of 200 Hz. It is also proved that reducing the interval between unit structures can increase the intensity of the couplings among the structures. And in this way, the width of band-gap would be expanded significantly. Through the parameters adjustment, the structure enjoys a satisfied sound insulation effect below the frequency of 500Hz. In the area of low frequency noise reduction, the structure has a lot of potential applications.

  9. The band gap of II-Vi ternary alloys in a tight-binding description

    Energy Technology Data Exchange (ETDEWEB)

    Olguin, Daniel; Blanquero, Rafael [Instituto Politecnico Nacional, Mexico, D.F (Mexico); De Coss, Romeo [Instituto Politecnico Nacional, Yucatan (Mexico)

    2001-02-01

    We present tight-binding calculations for the band gap of II-Vi pseudobinary ternary alloys. We use an sp{sup 3} s* tight-binding Hamiltonian which include spin-orbit coupling. The band gap composition dependence is calculated using a extended version of the virtual crystal approximation, which introduce an empirical correction factor that takes into account the non-linear dependence of the band gap with the composition. The results compare quite well with the experimental data, both for the ternary alloys with wide band gap and for the narrow band gap ones. [Spanish] Presentamos el calculo de la banda de energia prohibida de aleaciones ternarias de compuestos II-VI. El calculo, que incluye interaccion espin-orbita, se hace con el metodo de enlace fuerte, utilizando una base ortogonal de cinco orbitales atomicos por atomo (sp{sup 3} s*), en conjunto con la aproximacion del cristal virtual. En la aproximacion del cristal virtual, incluimos un factor de correccion que toma en cuenta la no linealidad de la banda de energia prohibida como funcion de la concentracion. Con esta correccion nuestros resultados reproducen aceptablemente los datos experimentales hallados en la literatura.

  10. Band-to-band tunneling in a carbon nanotube metal-oxide-semiconductor field-effect transistor is dominated by phonon assisted tunneling

    OpenAIRE

    Koswatta, Siyuranga O.; Lundstrom, Mark S.; Nikonov, Dmitri E.

    2007-01-01

    Band-to-band tunneling (BTBT) devices have recently gained a lot of interest due to their potential for reducing power dissipation in integrated circuits. We have performed extensive simulations for the BTBT operation of carbon nanotube metal-oxide-semiconductor field-effect transistors (CNT-MOSFETs) using the non-equilibrium Green's functions formalism for both ballistic and dissipative quantum transport. In comparison with recently reported experimental data (Y. Lu et al, J. Am. Chem. Soc.,...

  11. Low band gap frequencies and multiplexing properties in 1D and 2D mass spring structures

    International Nuclear Information System (INIS)

    Aly, Arafa H; Mehaney, Ahmed

    2016-01-01

    This study reports on the propagation of elastic waves in 1D and 2D mass spring structures. An analytical and computation model is presented for the 1D and 2D mass spring systems with different examples. An enhancement in the band gap values was obtained by modeling the structures to obtain low frequency band gaps at small dimensions. Additionally, the evolution of the band gap as a function of mass value is discussed. Special attention is devoted to the local resonance property in frequency ranges within the gaps in the band structure for the corresponding infinite periodic lattice in the 1D and 2D mass spring system. A linear defect formed of a row of specific masses produces an elastic waveguide that transmits at the narrow pass band frequency. The frequency of the waveguides can be selected by adjusting the mass and stiffness coefficients of the materials constituting the waveguide. Moreover, we pay more attention to analyze the wave multiplexer and DE-multiplexer in the 2D mass spring system. We show that two of these tunable waveguides with alternating materials can be employed to filter and separate specific frequencies from a broad band input signal. The presented simulation data is validated through comparison with the published research, and can be extended in the development of resonators and MEMS verification. (paper)

  12. Understanding band gaps of solids in generalized Kohn-Sham theory.

    Science.gov (United States)

    Perdew, John P; Yang, Weitao; Burke, Kieron; Yang, Zenghui; Gross, Eberhard K U; Scheffler, Matthias; Scuseria, Gustavo E; Henderson, Thomas M; Zhang, Igor Ying; Ruzsinszky, Adrienn; Peng, Haowei; Sun, Jianwei; Trushin, Egor; Görling, Andreas

    2017-03-14

    The fundamental energy gap of a periodic solid distinguishes insulators from metals and characterizes low-energy single-electron excitations. However, the gap in the band structure of the exact multiplicative Kohn-Sham (KS) potential substantially underestimates the fundamental gap, a major limitation of KS density-functional theory. Here, we give a simple proof of a theorem: In generalized KS theory (GKS), the band gap of an extended system equals the fundamental gap for the approximate functional if the GKS potential operator is continuous and the density change is delocalized when an electron or hole is added. Our theorem explains how GKS band gaps from metageneralized gradient approximations (meta-GGAs) and hybrid functionals can be more realistic than those from GGAs or even from the exact KS potential. The theorem also follows from earlier work. The band edges in the GKS one-electron spectrum are also related to measurable energies. A linear chain of hydrogen molecules, solid aluminum arsenide, and solid argon provide numerical illustrations.

  13. Ab initio electronic band structure study of III-VI layered semiconductors

    Science.gov (United States)

    Olguín, Daniel; Rubio-Ponce, Alberto; Cantarero, Andrés

    2013-08-01

    We present a total energy study of the electronic properties of the rhombohedral γ-InSe, hexagonal ɛ-GaSe, and monoclinic GaTe layered compounds. The calculations have been done using the full potential linear augmented plane wave method, including spin-orbit interaction. The calculated valence bands of the three compounds compare well with angle resolved photoemission measurements and a discussion of the small discrepancies found has been given. The present calculations are also compared with recent and previous band structure calculations available in the literature for the three compounds. Finally, in order to improve the calculated band gap value we have used the recently proposed modified Becke-Johnson correction for the exchange-correlation potential.

  14. Gamma ray irradiation induced optical band gap variations in silica sol-gel doped sucrose

    International Nuclear Information System (INIS)

    Marzouki, F.; Farah, K.; Hamzaoui, A.H; Ben Ouada, H

    2015-01-01

    The silica xerogels doped sucrose was prepared via sol-gel process and exposed at room temperature to different doses of high energy ("6"0Co) gamma irradiation. Changes in the UV-visible and FTIR spectra of pristine and irradiated xerogels with varying of gamma doses rays show variation in the gap energy. It was found that energy gap of the investigated silica xerogels decreases with increasing the gamma irradiation doses. Thereby the irradiated samples reveal behaviour changes, from an insulator (Eg ∼5,8 eV) towards a semiconductor with (Eg ∼ 3.5 eV).

  15. Stability of the split-band solution and energy gap in the narrow-band region of the Hubbard model

    International Nuclear Information System (INIS)

    Arai, T.; Cohen, M.H.

    1980-01-01

    By inserting quasielectron energies ω calculated from the fully renormalized Green's function of the Hubbard model obtained in the preceding paper into the exact expression of Galitskii and Migdal, the ground-state energy, the chemical potential, and the dynamic- and thermodynamic-stability conditions are calculated in the narrow-band region. The results show that as long as the interaction energy I is finite, electrons in the narrow-band region do not obey the Landau theory of Fermi liquids, and a gap appears between the lowest quasielectron energy ω and the chemical potential μ for any occupation n, regardless of whether the lower band is exactly filled or not. This unusual behavior is possible because, when an electron is added to the system of N electrons, the whole system relaxes due to the strong interaction, introducing a relaxation energy difference between the two quantities. We also show that all previous solutions which exhibit the split-band structure, including Hubbard's work, yield the same conclusion that electrons do not behave like Landau quasiparticles. However, the energy gap is calculated to be negative at least for some occupations n, demonstrating the dynamic instability of those solutions. They also exhibit thermodynamic instability for certain occupations, while the fully renormalized solution, having sufficient electron correlations built in, satisfies the dynamic and thermodynamic stability conditions for all occupations. When the lower band is nearly filled, the nature of the solution is shown to change, making the coherent motion of electrons with fixed k values more difficult. In the pathological limit where I=infinity, however, the gap vanishes, yielding a metallic state

  16. Band structure of superlattice with δ-like potential

    International Nuclear Information System (INIS)

    Gashimzade, N.F.; Gashimzade, F.M.; Hajiev, A.T.

    1993-08-01

    Band structure of superlattice with δ-like potential has been calculated taking into account interaction of carriers of different kinds. Superlattices of semiconductors with degenerated valence band and zero-gap semiconductors have been considered. For the latter semimetal-semiconductor transition has been obtained. (author). 8 refs, 1 fig

  17. Photocatalytic hydrogen generation enhanced by band gap narrowing and improved charge carrier mobility in AgTaO3 by compensated co-doping.

    Science.gov (United States)

    Li, Min; Zhang, Junying; Dang, Wenqiang; Cushing, Scott K; Guo, Dong; Wu, Nianqiang; Yin, Penggang

    2013-10-14

    The correlation of the electronic band structure with the photocatalytic activity of AgTaO3 has been studied by simulation and experiments. Doping wide band gap oxide semiconductors usually introduces discrete mid-gap states, which extends the light absorption but has limited benefit for photocatalytic activity. Density functional theory (DFT) calculations show that compensated co-doping in AgTaO3 can overcome this problem by increasing the light absorption and simultaneously improving the charge carrier mobility. N/H and N/F co-doping can delocalize the discrete mid-gap states created by sole N doping in AgTaO3, which increases the band curvature and the electron-to-hole effective mass ratio. In particular, N/F co-doping creates a continuum of states that extend the valence band of AgTaO3. N/F co-doping thus improves the light absorption without creating the mid-gap states, maintaining the necessary redox potentials for water splitting and preventing from charge carrier trapping. The experimental results have confirmed that the N/F-codoped AgTaO3 exhibits a red-shift of the absorption edge in comparison with the undoped AgTaO3, leading to remarkable enhancement of photocatalytic activity toward hydrogen generation from water.

  18. Photonic band edge assisted spontaneous emission enhancement from all Er3+ 1-D photonic band gap structure

    Science.gov (United States)

    Chiasera, A.; Meroni, C.; Varas, S.; Valligatla, S.; Scotognella, F.; Boucher, Y. G.; Lukowiak, A.; Zur, L.; Righini, G. C.; Ferrari, M.

    2018-06-01

    All Er3+ doped dielectric 1-D Photonic Band Gap Structure was fabricated by rf-sputtering technique. The structure was constituted by of twenty pairs of SiO2/TiO2 alternated layers doped with Er3+ ions. The scanning electron microscopy was used to check the morphology of the structure. Transmission measurements put in evidence the stop band in the range 1500 nm-1950 nm. The photoluminescence measurements were obtained by optically exciting the sample and detecting the emitted light in the 1.5 μm region at different detection angles. Luminescence spectra and luminescence decay curves put in evidence that the presence of the stop band modify the emission features of the Er3+ ions.

  19. Synthesis of copper quantum dots by chemical reduction method and tailoring of its band gap

    Directory of Open Access Journals (Sweden)

    P. G. Prabhash

    2016-05-01

    Full Text Available Metallic copper nano particles are synthesized with citric acid and CTAB (cetyltrimethylammonium bromide as surfactant and chlorides as precursors. The particle size and surface morphology are analyzed by High Resolution Transmission Electron Microscopy. The average size of the nano particle is found to be 3 - 10 nm. The optical absorption characteristics are done by UV-Visible spectrophotometer. From the Tauc plots, the energy band gaps are calculated and because of their smaller size the particles have much higher band gap than the bulk material. The energy band gap is changed from 3.67 eV to 4.27 eV in citric acid coated copper quantum dots and 4.17 eV to 4.52 eV in CTAB coated copper quantum dots.

  20. Band gap of β-PtO2 from first-principles

    Directory of Open Access Journals (Sweden)

    Yong Yang

    2012-06-01

    Full Text Available We studied the band gap of β-PtO2 using first-principles calculations based on density functional theory (DFT. The results are obtained within the framework of the generalized gradient approximation (GGA, GGA+U, GW, and the hybrid functional methods. For the different types of calculations, the calculated band gap increases from ∼0.46 eV to 1.80 eV. In particular, the band gap by GW (conventional and self-consistent calculation shows a tendency of converging to ∼1.25 ± 0.05 eV. The effect of on-site Coulomb interaction on the bonding characteristics is also analyzed.

  1. Determination of optical band gap of powder-form nanomaterials with improved accuracy

    Science.gov (United States)

    Ahsan, Ragib; Khan, Md. Ziaur Rahman; Basith, Mohammed Abdul

    2017-10-01

    Accurate determination of a material's optical band gap lies in the precise measurement of its absorption coefficients, either from its absorbance via the Beer-Lambert law or diffuse reflectance spectrum via the Kubelka-Munk function. Absorption coefficients of powder-form nanomaterials calculated from absorbance spectrum do not match those calculated from diffuse reflectance spectrum, implying the inaccuracy of the traditional optical band gap measurement method for such samples. We have modified the Beer-Lambert law and the Kubelka-Munk function with proper approximations for powder-form nanomaterials. Applying the modified method for powder-form nanomaterial samples, both absorbance and diffuse reflectance spectra yield exactly the same absorption coefficients and therefore accurately determine the optical band gap.

  2. Nature of the fundamental band gap in GaNxP1-x alloys

    International Nuclear Information System (INIS)

    Shan, W.; Walukiewicz, W.; Yu, K. M.; Wu, J.; Ager, J. W. III; Haller, E. E.; Xin, H. P.; Tu, C. W.

    2000-01-01

    The optical properties of GaN x P 1-x alloys (0.007≤x≤0.031) grown by gas-source molecular-beam epitaxy have been studied. An absorption edge appears in GaN x P 1-x at energy below the indirect Γ V -X C transition in GaP, and the absorption edge shifts to lower energy with increasing N concentration. Strong photomodulation signals associated with the absorption edges in GaN x P 1-x indicate that a direct fundamental optical transition is taking place, revealing that the fundamental band gap has changed from indirect to direct. This N-induced transformation from indirect to direct band gap is explained in terms of an interaction between the highly localized nitrogen states and the extended states at the Γ conduction-band minimum. (c) 2000 American Institute of Physics

  3. A simplified approach to the band gap correction of defect formation energies: Al, Ga, and In-doped ZnO

    Science.gov (United States)

    Saniz, R.; Xu, Y.; Matsubara, M.; Amini, M. N.; Dixit, H.; Lamoen, D.; Partoens, B.

    2013-01-01

    The calculation of defect levels in semiconductors within a density functional theory approach suffers greatly from the band gap problem. We propose a band gap correction scheme that is based on the separation of energy differences in electron addition and relaxation energies. We show that it can predict defect levels with a reasonable accuracy, particularly in the case of defects with conduction band character, and yet is simple and computationally economical. We apply this method to ZnO doped with group III elements (Al, Ga, In). As expected from experiment, the results indicate that Zn substitutional doping is preferred over interstitial doping in Al, Ga, and In-doped ZnO, under both zinc-rich and oxygen-rich conditions. Further, all three dopants act as shallow donors, with the +1 charge state having the most advantageous formation energy. Also, doping effects on the electronic structure of ZnO are sufficiently mild so as to affect little the fundamental band gap and lowest conduction bands dispersion, which secures their n-type transparent conducting behavior. A comparison with the extrapolation method based on LDA+U calculations and with the Heyd-Scuseria-Ernzerhof hybrid functional (HSE) shows the reliability of the proposed scheme in predicting the thermodynamic transition levels in shallow donor systems.

  4. Novel semiconductor solar cell structures: The quantum dot intermediate band solar cell

    International Nuclear Information System (INIS)

    Marti, A.; Lopez, N.; Antolin, E.; Canovas, E.; Stanley, C.; Farmer, C.; Cuadra, L.; Luque, A.

    2006-01-01

    The Quantum Dot Intermediate Band Solar Cell (QD-IBSC) has been proposed for studying experimentally the operating principles of a generic class of photovoltaic devices, the intermediate band solar cells (IBSC). The performance of an IBSC is based on the properties of a semiconductor-like material which is characterised by the existence of an intermediate band (IB) located within what would otherwise be its conventional bandgap. The improvement in efficiency of the cell arises from its potential (i) to absorb below bandgap energy photons and thus produce additional photocurrent, and (ii) to inject this enhanced photocurrent without degrading its output photo-voltage. The implementation of the IBSC using quantum dots (QDs) takes advantage of the discrete nature of the carrier density of states in a 0-dimensional nano-structure, an essential property for realising the IB concept. In the QD-IBSC, the IB arises from the confined electron states in an array of quantum dots. This paper reviews the operation of the first prototype QD-IBSCs and discusses some of the lessons learnt from their characterisation

  5. Novel semiconductor solar cell structures: The quantum dot intermediate band solar cell

    Energy Technology Data Exchange (ETDEWEB)

    Marti, A. [Instituto de Energia Solar-UPM, ETSIT de Madrid, Ciudad Universitaria sn, 28040 Madrid (Spain)]. E-mail: amarti@etsit.upm.es; Lopez, N. [Instituto de Energia Solar-UPM, ETSIT de Madrid, Ciudad Universitaria sn, 28040 Madrid (Spain); Antolin, E. [Instituto de Energia Solar-UPM, ETSIT de Madrid, Ciudad Universitaria sn, 28040 Madrid (Spain); Canovas, E. [Instituto de Energia Solar-UPM, ETSIT de Madrid, Ciudad Universitaria sn, 28040 Madrid (Spain); Stanley, C. [Department of Electronics and Electrical Engineering, University of Glasgow, Glasgow G12 8QQ (United Kingdom); Farmer, C. [Department of Electronics and Electrical Engineering, University of Glasgow, Glasgow G12 8QQ (United Kingdom); Cuadra, L. [Departamento de Teoria de la Senal y Comunicaciones- Escuela Politecnica Superior, Universidad de Alcala, Ctra. Madrid-Barcelona, km. 33600, 28805-Alcala de Henares (Madrid) (Spain); Luque, A. [Instituto de Energia Solar-UPM, ETSIT de Madrid, Ciudad Universitaria sn, 28040 Madrid (Spain)

    2006-07-26

    The Quantum Dot Intermediate Band Solar Cell (QD-IBSC) has been proposed for studying experimentally the operating principles of a generic class of photovoltaic devices, the intermediate band solar cells (IBSC). The performance of an IBSC is based on the properties of a semiconductor-like material which is characterised by the existence of an intermediate band (IB) located within what would otherwise be its conventional bandgap. The improvement in efficiency of the cell arises from its potential (i) to absorb below bandgap energy photons and thus produce additional photocurrent, and (ii) to inject this enhanced photocurrent without degrading its output photo-voltage. The implementation of the IBSC using quantum dots (QDs) takes advantage of the discrete nature of the carrier density of states in a 0-dimensional nano-structure, an essential property for realising the IB concept. In the QD-IBSC, the IB arises from the confined electron states in an array of quantum dots. This paper reviews the operation of the first prototype QD-IBSCs and discusses some of the lessons learnt from their characterisation.

  6. Anomalous band-gap bowing of AlN1−xPx alloy

    International Nuclear Information System (INIS)

    Winiarski, M.J.; Polak, M.; Scharoch, P.

    2013-01-01

    Highlights: •Structural and electronic properties of AlN 1−x P x from first principles. •The supercell and the virtual crystall approximation methods applied and compared. •Anomalously high band-gap bowing found. •Similarities of band-gap behavior to that in BN 1−x P x noticed. •Performance of MBJLDA with the pseudopotential approach discussed. -- Abstract: Electronic structure of zinc blende AlN 1−x P x alloy has been calculated from first principles. Structural optimization has been performed within the framework of LDA and the band-gaps calculated with the modified Becke–Jonson (MBJLDA) method. Two approaches have been examined: the virtual crystal approximation (VCA) and the supercell-based calculations (SC). The composition dependence of the lattice parameter obtained from the SC obeys Vegard’s law whereas the volume optimization in the VCA leads to an anomalous bowing of the lattice constant. A strong correlation between the band-gaps and the structural parameter in the VCA method has been observed. On the other hand, in the SC method the supercell size and atoms arrangement (clustered vs. uniform) appear to have a great influence on the computed band-gaps. In particular, an anomalously big band-gap bowing has been found in the case of a clustered configuration with relaxed geometry. Based on the performed tests and obtained results some general features of MBJLDA are discussed and its performance for similar systems predicted

  7. Band gap of corundumlike α -Ga2O3 determined by absorption and ellipsometry

    Science.gov (United States)

    Segura, A.; Artús, L.; Cuscó, R.; Goldhahn, R.; Feneberg, M.

    2017-07-01

    The electronic structure near the band gap of the corundumlike α phase of Ga2O3 has been investigated by means of optical absorption and spectroscopic ellipsometry measurements in the ultraviolet (UV) range (400-190 nm). The absorption coefficient in the UV region and the imaginary part of the dielectric function exhibit two prominent absorption thresholds with wide but well-defined structures at 5.6 and 6.3 eV which have been ascribed to allowed direct transitions from crystal-field split valence bands to the conduction band. Excitonic effects with large Gaussian broadening are taken into account through the Elliott-Toyozawa model, which yields an exciton binding energy of 110 meV and direct band gaps of 5.61 and 6.44 eV. The large broadening of the absorption onset is related to the slightly indirect character of the material.

  8. Investigations of small-gap semiconductors: HgTe, HgMnTe and PbMnTe in the far infrared region using Fourierspectroscopic methods

    International Nuclear Information System (INIS)

    Roschger, I.

    1985-05-01

    A special method was developed in the framework of this thesis to solve the inherent problem of dynamic range in Fourier spectrometry by using optical compensation. The so-called dual beam spectrometer consists of two coupled interferometers. This technique was adapted for measurements on small gap semiconductors. The investigated sample was n-HgTe, for which a resonant acceptor absorption in the conduction band was predicted. By alloying Mn-ions into the inverted gap-HgTe-crystal the band gap can be tuned to an open gap band structure. The mixed crystal exhibits additional structures in the phonon spectrum. The model of Barker and Verleur (including clustering) was applied. The substitution of Mn-ions in the IV-VI-compound PbTe leads to semimagnetic effects resolved by magneto-reflectivity measurements. The extrapolation in the fan-charts to zero-magnetic field suggests residual spin splitting either in the conduction and/or in the valence band. To evaluate the data an oscillator fit was applied to cyclotron absorption (Faraday- and Voigt-configuration) and was proved to be in agreement with the experimental data. Zero field splitting appears in PbMnTe in the valence band and indicates a weak ferromagnetism already observed in other measurements cited in the literature. Kramers-Kronig-data were in agreement with the theoretical results of the Barker-Verleur-model. The influence of clustering in the mixed crystal HgMnTe on the phonon spectra must be taken into account for Mn concentrations > 20%. The existence of the resonance acceptor state in HgTe was proved by optical transmission measurements. (Author, shortened by G.Q.)

  9. Band gap engineering of tandem structured CIGS compound absorption layer fabricated by sputtering and selenization

    Energy Technology Data Exchange (ETDEWEB)

    Kang, San; Sharma, Rahul; Sim, Jae-Kwan [Semiconductor Materials Processing Laboratory, School of Advanced Materials Engineering, College of Engineering, Research Center for Advanced Materials Development (RCAMD), Chonbuk National University, Deokjin-dong 664-14, Jeonju 561-756 (Korea, Republic of); Lee, Cheul-Ro, E-mail: crlee7@jbnu.ac.kr [Semiconductor Materials Processing Laboratory, School of Advanced Materials Engineering, College of Engineering, Research Center for Advanced Materials Development (RCAMD), Chonbuk National University, Deokjin-dong 664-14, Jeonju 561-756 (Korea, Republic of)

    2013-06-25

    Highlights: ► Systematic band gap engineering to fabricate tandem Cu(In,Ga)Se{sub 2} absorption layers. ► XRD shows prominent (1 1 2) reflection shift for attributed CIS, CIGS, and CGS phases. ► Optical transmittance and reflectance spectrum are improved towards infrared region. ► The Cu/In + Ga and Ga/In + Ga effect is matched with highest efficient solar cell. ► Tandem CIS/CIGS/CGS layer, the band gap is increased from 1.15 to 2.06 eV. -- Abstract: Band gap engineering was executed to fabricate a multi-junction stacked i.e. tandem Cu(In,Ga)Se{sub 2} (CIGS) absorption layer. The CIGS absorption layers consist of multi-junction stacked CIS/CIGS/CGS thin films from bottom to top with increasing band gap. Tandem CIGS layers were fabricated by using three precursor of CuIn, In/CuGa/In, and CuGa onto the Mo coated soda-lime glass (SLG) by the sequential sputtering of CuIn, CuGa, and In targets. The CIG precursors were converted into CIGS absorption thin film by selenization process. From the X-ray diffraction (XRD) pattern of CIS/CIGS/CGS tandem layer, with the prominent peak shift for (1 1 2) reflections was attributed to the individual CIS, CIGS, and CGS phases at 26.76°, 27.15°, and 27.65° diffraction angles, respectively. The morphologies and atomic (at%) composition uniformity onto the surface and along the depth were extensively analyzed with field effect scanning electron microscope (FESEM) attached energy dispersive spectroscopy (EDS) and secondary ion mass spectroscopy (SIMS). The optical properties such as transmittance, reflectance and absorbance were found to improve in the infrared region for all the tandem CIGS layers. Near the fundamental absorption edge, the absorption coefficient was approached to 10{sup 5} cm{sup −1} for CIS/CIGS/CGS tandem layer. The straight-line behavior indicates that the films have a direct band gap. The band gap was found to increase from 1.15 to 1.74 eV with the Ga-grading along the depth of individual CIS, CIGS

  10. Band gap engineering of tandem structured CIGS compound absorption layer fabricated by sputtering and selenization

    International Nuclear Information System (INIS)

    Kang, San; Sharma, Rahul; Sim, Jae-Kwan; Lee, Cheul-Ro

    2013-01-01

    Highlights: ► Systematic band gap engineering to fabricate tandem Cu(In,Ga)Se 2 absorption layers. ► XRD shows prominent (1 1 2) reflection shift for attributed CIS, CIGS, and CGS phases. ► Optical transmittance and reflectance spectrum are improved towards infrared region. ► The Cu/In + Ga and Ga/In + Ga effect is matched with highest efficient solar cell. ► Tandem CIS/CIGS/CGS layer, the band gap is increased from 1.15 to 2.06 eV. -- Abstract: Band gap engineering was executed to fabricate a multi-junction stacked i.e. tandem Cu(In,Ga)Se 2 (CIGS) absorption layer. The CIGS absorption layers consist of multi-junction stacked CIS/CIGS/CGS thin films from bottom to top with increasing band gap. Tandem CIGS layers were fabricated by using three precursor of CuIn, In/CuGa/In, and CuGa onto the Mo coated soda-lime glass (SLG) by the sequential sputtering of CuIn, CuGa, and In targets. The CIG precursors were converted into CIGS absorption thin film by selenization process. From the X-ray diffraction (XRD) pattern of CIS/CIGS/CGS tandem layer, with the prominent peak shift for (1 1 2) reflections was attributed to the individual CIS, CIGS, and CGS phases at 26.76°, 27.15°, and 27.65° diffraction angles, respectively. The morphologies and atomic (at%) composition uniformity onto the surface and along the depth were extensively analyzed with field effect scanning electron microscope (FESEM) attached energy dispersive spectroscopy (EDS) and secondary ion mass spectroscopy (SIMS). The optical properties such as transmittance, reflectance and absorbance were found to improve in the infrared region for all the tandem CIGS layers. Near the fundamental absorption edge, the absorption coefficient was approached to 10 5 cm −1 for CIS/CIGS/CGS tandem layer. The straight-line behavior indicates that the films have a direct band gap. The band gap was found to increase from 1.15 to 1.74 eV with the Ga-grading along the depth of individual CIS, CIGS, and CGS thin films

  11. Bulk band gaps in divalent hexaborides: A soft x-ray emission study

    International Nuclear Information System (INIS)

    Denlinger, Jonathan D.; Gweon, Gey-Hong; Allen, James W.; Bianchi, Andrea D.; Fisk, Zachary

    2001-01-01

    Boron K-edge soft x-ray emission and absorption are used to address the fundamental question of whether divalent hexaborides are intrinsic semimetals or defect-doped bandgap insulators. These bulk sensitive measurements, complementary and consistent with surface-sensitive angle-resolved photoemission experiments, confirm the existence of a bulk band gap and the location of the chemical potential at the bottom of the conduction band

  12. Ultrawide low frequency band gap of phononic crystal in nacreous composite material

    International Nuclear Information System (INIS)

    Yin, J.; Huang, J.; Zhang, S.; Zhang, H.W.; Chen, B.S.

    2014-01-01

    The band structure of a nacreous composite material is studied by two proposed models, where an ultrawide low frequency band gap is observed. The first model (tension-shear chain model) with two phases including brick and mortar is investigated to describe the wave propagation in the nacreous composite material, and the dispersion relation is calculated by transfer matrix method and Bloch theorem. The results show that the frequency ranges of the pass bands are quite narrow, because a special tension-shear chain motion in the nacreous composite material is formed by some very slow modes. Furthermore, the second model (two-dimensional finite element model) is presented to investigate its band gap by a multi-level substructure scheme. Our findings will be of great value to the design and synthesis of vibration isolation materials in a wide and low frequency range. Finally, the transmission characteristics are calculated to verify the results. - Highlights: • A Brick-and-Mortar structure is used to discuss wave propagation through nacreous materials. • A 1D Bloch wave solution of nacreous materials with a tension-shear chain model is obtained. • The band structure and transmission characteristics of nacreous materials with the FE model are examined. • An ultrawide low frequency band gap is found in nacreous materials with both theory and FE model

  13. Microscopic description of exciton polaritons in direct two-band semiconductors

    Science.gov (United States)

    Nguyen, Van Trong; Mahler, Günter

    1999-07-01

    Based on a quantum electrodynamical formulation, a microscopic description of exciton polaritons in a two-band semiconductor is presented. We show that the interband exchange Coulomb interaction, responsible for the coupling of the exciton with the longitudinal part of the induced field, should be treated on equal footing together with the coupling to the transverse part of the induced field (the photon field). The constitutive relation is established to connect the current density with the total electric field of polaritons. The classical Maxwell equations are derived from the quantum representation of photons to get a closed system of equations. The temporal evolution for an initial excited exciton state is studied in detail and an anisotropic polariton vacuum Rabi splitting is shown to occur. A number of up-to-now unresolved discrepancies in the literature are clarified.

  14. Band structure and thermoelectric properties of half-Heusler semiconductors from many-body perturbation theory

    Science.gov (United States)

    Zahedifar, Maedeh; Kratzer, Peter

    2018-01-01

    Various ab initio approaches to the band structure of A NiSn and A CoSb half-Heusler compounds (A = Ti, Zr, Hf) are compared and their consequences for the prediction of thermoelectric properties are explored. Density functional theory with the generalized-gradient approximation (GGA), as well as the hybrid density functional HSE06 and ab initio many-body perturbation theory in the form of the G W0 approach, are employed. The G W0 calculations confirm the trend of a smaller band gap (0.75 to 1.05 eV) in A NiSn compared to the A CoSb compounds (1.13 to 1.44 eV) already expected from the GGA calculations. While in A NiSn materials the G W0 band gap is 20% to 50% larger than in HSE06, the fundamental gap of A CoSb materials is smaller in G W0 compared to HSE06. This is because G W0 , similar to PBE, locates the valence band maximum at the L point of the Brillouin zone, whereas it is at the Γ point in the HSE06 calculations. The differences are attributed to the observation that the relative positions of the d levels of the transition metal atoms vary among the different methods. Using the calculated band structures and scattering rates taking into account the band effective masses at the extrema, the Seebeck coefficients, thermoelectric power factors, and figures of merit Z T are predicted for all six half-Heusler compounds. Comparable performance is predicted for the n -type A NiSn materials, whereas clear differences are found for the p -type A CoSb materials. Using the most reliable G W0 electronic structure, ZrCoSb is predicted to be the most efficient material with a power factor of up to 0.07 W/(K2 m) at a temperature of 600 K. We find strong variations among the different ab initio methods not only in the prediction of the maximum power factor and Z T value of a given material, but also in comparing different materials to each other, in particular in the p -type thermoelectric materials. Thus we conclude that the most elaborate, but also most costly G W0

  15. Pseudo-Jahn-Teller Distortion in Two-Dimensional Phosphorus: Origin of Black and Blue Phases of Phosphorene and Band Gap Modulation by Molecular Charge Transfer.

    Science.gov (United States)

    Chowdhury, Chandra; Jahiruddin, Sheik; Datta, Ayan

    2016-04-07

    Phosphorene (Pn) is stabilized as a layered material like graphite, yet it possess a natural direct band gap (Eg = 2.0 eV). Interestingly, unlike graphene, Pn exhibits a much richer phase diagram which includes distorted forms like the stapler-clip (black Pn, α form) and chairlike (blue Pn, β form) structures. The existence of these phases is attributed to pseudo-Jahn-Teller (PJT) instability of planar hexagonal P6(6-) rings. In both cases, the condition for vibronic instability of the planar P6(6-) rings is satisfied. Doping with electron donors like tetrathiafulvalene and tetraamino-tetrathiafulvalene and electron acceptors like tetracyanoquinodimethane and tetracyanoethylene convert blue Pn into N-type and black Pn into efficient P-type semiconductors, respectively. Interestingly, pristine blue Pn, an indirect gap semiconductor, gets converted into a direct gap semiconductor on electron or hole doping. Because of comparatively smaller undulation in blue Pn (with respect to black Pn), the van der Waals interactions between the dopants and blue Pn is stronger. PJT distortions for two-dimensional phosphorus provides a unified understanding of structural features and chemical reactivity in its different phases.

  16. Determination of density of band-gap states of hydrogenated amorphous silicon suboxide thin films

    International Nuclear Information System (INIS)

    Bacioglu, A.

    2005-01-01

    Variation of density of gap states of PECVD silicon suboxide films with different oxygen concentrations was evaluated through electrical and optical measurements. Optical transmission and constant photocurrent method (CPM) were used to determine absorption coefficient as a function of photon energy. From these measurements the localized density of states between the valance band mobility edge and Fermi level has been determined. To determine the variation of conduction band edge, steady state photoconductivity (SSPC), photoconductivity response time (PCRT) and transient photoconductivity (TPC) measurements were utilized. Results indicate that the conduction and valance band edges, both, widen monotonically with oxygen content

  17. Thermally controlled mid-IR band-gap engineering in all-glass chalcogenide microstructured fibers: a numerical study

    DEFF Research Database (Denmark)

    Barh, Ajanta; Varshney, Ravi K.; Pal, Bishnu P.

    2017-01-01

    Presence of photonic band-gap (PBG) in an all-glass low refractive index (RI) contrast chalcogenide (Ch) microstructured optical fibers (MOFs) is investigated numerically. The effect of external temperature on the position of band-gap is explored to realize potential fiber-based wavelength filters....... Then the temperature sensitivity of band-gaps is investigated to design fiber-based mid-IR wavelength filters/sensors....

  18. Schottky diode model for non-parabolic dispersion in narrow-gap semiconductor and few-layer graphene

    Science.gov (United States)

    Ang, Yee Sin; Ang, L. K.; Zubair, M.

    Despite the fact that the energy dispersions are highly non-parabolic in many Schottky interfaces made up of 2D material, experimental results are often interpreted using the conventional Schottky diode equation which, contradictorily, assumes a parabolic energy dispersion. In this work, the Schottky diode equation is derived for narrow-gap semiconductor and few-layer graphene where the energy dispersions are highly non-parabolic. Based on Kane's non-parabolic band model, we obtained a more general Kane-Schottky scaling relation of J (T2 + γkBT3) which connects the contrasting J T2 in the conventional Schottky interface and the J T3 scaling in graphene-based Schottky interface via a non-parabolicity parameter, γ. For N-layer graphene of ABC -stacking and of ABA -stacking, the scaling relation follows J T 2 / N + 1 and J T3 respectively. Intriguingly, the Richardson constant extracted from the experimental data using an incorrect scaling can differ with the actual value by more than two orders of magnitude. Our results highlights the importance of using the correct scaling relation in order to accurately extract important physical properties, such as the Richardson constant and the Schottky barrier's height.

  19. Reflection technique for thermal mapping of semiconductors

    Science.gov (United States)

    Walter, Martin J.

    1989-06-20

    Semiconductors may be optically tested for their temperatures by illuminating them with tunable monochromatic electromagnetic radiation and observing the light reflected off of them. A transition point will occur when the wavelength of the light corresponds with the actual band gap energy of the semiconductor. At the transition point, the image of the semiconductor will appreciably darken as the light is transmitted through it, rather than being reflected off of it. The wavelength of the light at the transition point corresponds to the actual band gap energy and the actual temperature of the semiconductor.

  20. Band Engineering Small Bandgap p-Type Semiconductors: Investigations of their Optical and Photoelectrochemical Properties

    Science.gov (United States)

    Zoellner, Brandon

    Mixed-metal oxides containing Mn(II), Cu(I), Ta(V), Nb(V), and V(V) were investigated for their structures and properties as new p-type semiconductors and in the potential applications involving the photocatalytic conversion of water into hydrogen and oxygen. Engineering of the bandgaps was achieved by combining metal cations that have halffilled (Mn 3d5) or filled (Cu 3d10) d-orbitals together with metal cations that have empty (V/Nb/Ta 3/4/5 d0) d-orbitals. The research described herein focuses on the synthesis, optical, electronic, and photocatalytic properties of the metal-oxide semiconductors MnV2O6, Cu3VO 4, CuNb1-xTaxO3, and Cu5(Ta1-xNbx)11O30. Powder X-ray diffraction was used to probe their phase purity as well as atomic-level crystallographic details, i.e. shifts of lattice parameters, chemical compositions, and changes in local bonding environments. Optical measurements revealed visible-light bandgap sizes of ˜1.17 eV (Cu3VO4), ˜1.45 eV (MnV2O6), ˜1.89-1.97 eV (CuNb1-xTa xO3), and ˜1.97-2.50 eV (Cu5(Ta1-xNb x)11O30). The latter two were found to systematically vary as a function of composition. Electrochemical impedance spectroscopy measurements of MnV2O6 and Cu3VO 4 provided the first experimental characterization of the energetic positions of the valence and conduction bands with respect to the water oxidation and reduction potentials, as well as confirmed the p-type nature of each semiconductor. The valence and conduction band energies were found to be suitable for driving either one or both of the water-splitting half reaction (i.e. 2H+ → H2 and 2H2O → O2 + 4H+). Photoelectrochemical measurements on polycrystalline films of the Cu(I)-based semiconductors under visible-light irradiation produced cathodic currents indicative of p-type semiconductor character and chemical reduction at their surfaces in the electrolyte solution. The stability of the photocurrents was increased by the addition of CuO oxide particles either externally deposited or

  1. Ionic exchange of Hf donor impurities in the wide-gap semiconductor Tm2O3

    International Nuclear Information System (INIS)

    Munoz, E.L.; Darriba, G.N.; Bibiloni, A.G.; Errico, L.A.; Renteria, M.

    2010-01-01

    The ionic exchange of Hf donor impurities in substitutional cationic sites of the cubic (bixbyite) phase of the wide-gap semiconductor Tm 2 O 3 was studied. The doping process was performed by ball-milling-assisted solid-state reaction of Tm 2 O 3 and neutron-activated m-HfO 2 . 181 Ta atoms, obtained by the β-decay of the 181 Hf-isotope, were used as probes in time-differential perturbed-angular-correlation (TDPAC) experiments carried out after each step of the doping process. The measured hyperfine interactions at 181 Ta sites enabled the electric-field gradient (EFG) characterization at representative Hf impurity sites of each step of the process. The efficiency and substitutional character of the exchange process is discussed and elucidated in the framework of an empirical EFG systematic established in isostructural rare-earth bixbyite sesquioxides.

  2. Tuning characteristic of band gap and waveguide in a multi-stub locally resonant phononic crystal plate

    Directory of Open Access Journals (Sweden)

    Xiao-Peng Wang

    2015-10-01

    Full Text Available In this paper, the tuning characteristics of band gaps and waveguides in a locally resonant phononic crystal structure, consisting of multiple square stubs deposited on a thin homogeneous plate, are investigated. Using the finite element method and supercell technique, the dispersion relationships and power transmission spectra of those structures are calculated. In contrast to a system of one square stub, systems of multiple square stubs show wide band gaps at lower frequencies and an increased quantity of band gaps at higher frequencies. The vibration modes of the band gap edges are analyzed to clarify the mechanism of the generation of the lowest band gap. Additionally, the influence of the stubs arrangement on the band gaps in multi-stub systems is investigated. The arrangements of the stubs were found to influence the band gaps; this is critical to understand for practical applications. Based on this finding, a novel method to form defect scatterers by changing the arrangement of square stubs in a multi-stub perfect phononic crystal plate was developed. Defect bands can be induced by creating defects inside the original complete band gaps. The frequency can then be tuned by changing the defect scatterers’ stub arrangement. These results will help in fabricating devices such as acoustic filters and waveguides whose band frequency can be modulated.

  3. A novel benzodipyrrolidone-based low band gap polymer for organic solar cells

    DEFF Research Database (Denmark)

    Yue, Wei; Huang, Xiaodong; Yuan, Jianyu

    2013-01-01

    A low band gap polymer PBDPDP-DTP, with alternating benzodipyrrolidone (BDP) unit and dithienopyrrole, was synthesized and characterized. A PCE of 2.60%and a Voc of up to 0.74 V were realized in PSCs, which demonstrated the strong potential of BDP as the electron deficient unit in the design of d...... of donor–acceptor conjugated polymers for PSCs....

  4. Strongly reduced band gap in a correlated insulator in close proximity to a metal

    NARCIS (Netherlands)

    Hesper, R.; Tjeng, L.H; Sawatzky, G.A

    1997-01-01

    Using a combination of photoelectron and inverse photoelectron spectroscopy, we show that the band gap in a monolayer of C-60 on a Ag surface is strongly reduced from the solid C-60 surface value. We argue that this is a result of the reduction of the on-site molecular Coulomb interaction due to the

  5. Controlling emission and propagation of light with photonic band gap crystals

    NARCIS (Netherlands)

    Yeganegi Dastgerdi, Elahe

    2014-01-01

    In certain three-dimensional crystals, a frequency range exist for all polarizations for which light is not allowed to propagate in any direction, called the 3D photonic band gap: a frequency range where the density of vacuum fluctuations vanishes in an ideal infinitely large and perfect system. The

  6. Planar Circularly Symmetric Electromagnetic Band-Gap Antennas for Low Cost High Performance Integrated Antennas

    NARCIS (Netherlands)

    Neto, A.; LLombart, N.; Gerini, G.; Maagt, P.J. de

    2009-01-01

    The use of Planar Circularly Symmetric (PCS) Electromagnetic Band-Gap (EBG) structures for optimizing the performances of single antenna elements and arrays is been discussed. The key advantage of using this sort of super structures is that they are planar and thus very cheap to manufacture with

  7. Planar circularly symmetric Electromagnetic Band-Gap antennas for low cost high performance integrated antennas

    NARCIS (Netherlands)

    Neto, A.; Llombart, N.; Gerini, G.; de Maagt, P.J.I.

    2009-01-01

    The use of planar circularly symmetric (PCS) electromagnetic band-gap (EBG) structures for optimizing the performances of single antenna elements and arrays is been discussed. The key advantage of using this sort of super structures is that they are planar and thus very cheap to manufacture with

  8. Ultrafast optical switching of three-dimensional Si inverse opal photonic band gap crystals

    NARCIS (Netherlands)

    Euser, T.G.; Wei, Hong; Kalkman, Jeroen; Jun, Yoonho; Polman, Albert; Norris, David J.; Vos, Willem L.

    2007-01-01

    We present ultrafast optical switching experiments on three-dimensional photonic band gap crystals. Switching the Si inverse opal is achieved by optically exciting free carriers by a two-photon process. We probe reflectivity in the frequency range of second order Bragg diffraction where the photonic

  9. Optical study of the band structure of wurtzite GaP nanowires

    KAUST Repository

    Assali, S.

    2016-07-25

    We investigated the optical properties of wurtzite (WZ) GaP nanowires by performing photoluminescence (PL) and time-resolved PL measurements in the temperature range from 4 K to 300 K, together with atom probe tomography to identify residual impurities in the nanowires. At low temperature, the WZ GaP luminescence shows donor-acceptor pair emission at 2.115 eV and 2.088 eV, and Burstein-Moss band-filling continuum between 2.180 and 2.253 eV, resulting in a direct band gap above 2.170 eV. Sharp exciton α-β-γ lines are observed at 2.140–2.164–2.252 eV, respectively, showing clear differences in lifetime, presence of phonon replicas, and temperature-dependence. The excitonic nature of those peaks is critically discussed, leading to a direct band gap of ∼2.190 eV and to a resonant state associated with the γ-line ∼80 meV above the Γ8C conduction band edge.

  10. Crystal structure and band gap determination of HfO2 thin films

    NARCIS (Netherlands)

    Cheynet, M.C.; Pokrant, S.; Tichelaar, F.D.; Rouvière, J.L.

    2007-01-01

    Valence electron energy loss spectroscopy (VEELS) and high resolution transmission electron microscopy (HRTEM) are performed on three different HfO2 thin films grown on Si (001) by chemical vapor deposition (CVD) or atomic layer deposition (ALD). For each sample the band gap (Eg) is determined by

  11. Uncertainty relations and topological-band insulator transitions in 2D gapped Dirac materials

    International Nuclear Information System (INIS)

    Romera, E; Calixto, M

    2015-01-01

    Uncertainty relations are studied for a characterization of topological-band insulator transitions in 2D gapped Dirac materials isostructural with graphene. We show that the relative or Kullback–Leibler entropy in position and momentum spaces, and the standard variance-based uncertainty relation give sharp signatures of topological phase transitions in these systems. (paper)

  12. Modulation of band gap by an applied electric field in BN-based heterostructures

    Science.gov (United States)

    Luo, M.; Xu, Y. E.; Zhang, Q. X.

    2018-05-01

    First-principles density functional theory (DFT) calculations are performed on the structural and electronic properties of the SiC/BN van der Waals (vdW) heterostructures under an external electric field (E-field). Our results reveal that the SiC/BN vdW heterostructure has a direct band gap of 2.41 eV in the raw. The results also imply that electrons are likely to transfer from BN to SiC monolayer due to the deeper potential of BN monolayer. It is also observed that, by applying an E-field, ranging from -0.50 to +0.65 V/Å, the band gap decreases from 2.41 eV to zero, which presents a parabola-like relationship around 0.0 V/Å. Through partial density of states (PDOS) plots, it is revealed that, p orbital of Si, C, B, and N atoms are responsible for the significant variations of band gap. These obtained results predict that, the electric field tunable band gap of the SiC/BN vdW heterostructures carries potential applications for nanoelectronics and spintronic device applications.

  13. High-power picosecond pulse delivery through hollow core photonic band gap fibers

    DEFF Research Database (Denmark)

    Michieletto, Mattia; Johansen, Mette Marie; Lyngsø, Jens Kristian

    2016-01-01

    We demonstrated robust and bend insensitive fiber delivery of high power laser with diffraction limited beam quality for two different kinds of hollow core band gap fibers. The light source for this experiment consists of ytterbium-doped double clad fiber aeroGAIN-ROD-PM85 in a high power amplifier...

  14. Phononic band gaps and vibrations in one- and two-dimensional mass-spring structures

    DEFF Research Database (Denmark)

    Jensen, Jakob Søndergaard

    2003-01-01

    The vibrational response of finite periodic lattice structures subjected to periodic loading is investigated. Special attention is devoted to the response in frequency ranges with gaps in the band structure for the corresponding infinite periodic lattice. The effects of boundaries, viscous dampin...

  15. Tunable band gaps in graphene/GaN van der Waals heterostructures

    International Nuclear Information System (INIS)

    Huang, Le; Kang, Jun; Li, Yan; Li, Jingbo; Yue, Qu

    2014-01-01

    Van der Waals (vdW) heterostructures consisting of graphene and other two-dimensional materials provide good opportunities for achieving desired electronic and optoelectronic properties. Here, we focus on vdW heterostructures composed of graphene and gallium nitride (GaN). Using density functional theory, we perform a systematic study on the structural and electronic properties of heterostructures consisting of graphene and GaN. Small band gaps are opened up at or near the Γ point of the Brillouin zone for all of the heterostructures. We also investigate the effect of the stacking sequence and electric fields on their electronic properties. Our results show that the tunability of the band gap is sensitive to the stacking sequence in bilayer-graphene-based heterostructures. In particular, in the case of graphene/graphene/GaN, a band gap of up to 334 meV is obtained under a perpendicular electric field. The band gap of bilayer graphene between GaN sheets (GaN/graphene/graphene/GaN) shows similar tunability, and increases to 217 meV with the perpendicular electric field reaching 0.8 V Å  − 1 . (paper)

  16. Graded band-gap engineering for increased efficiency in CZTS solar cells

    Science.gov (United States)

    Ferhati, H.; Djeffal, F.

    2018-02-01

    In this paper, we propose a potential high efficiency Cu2ZnSn(S,Se)4/CdS (CZTS) solar cell design based on graded band-gap engineering that can offer the benefits of improved absorption behavior and reduced recombination effects. Moreover, a new hybrid approach based on analytical modeling and Particle Swarm Optimization (PSO) is proposed to determinate the optimal band-gap profile of the amended CZTS absorber layer to achieve further efficiency enhancement. It is found that the proposed design exhibits superior performance, where a high efficiency of 16.9% is recorded for the optimized solar cell with a relative improvement of 92%, compared with the reference cell efficiency of 8.8%. Likewise, the optimized CZTS solar cell with a graded band-gap enables achieving a higher open circuit voltage of 889 mV, a short-circuit current of 28.5 mA and a fill factor of 66%. Therefore, the optimized CZTS-based solar cell with graded-band gap paradigm pinpoints a new path toward recording high-efficiency thin-film solar cells through enhancing carrier collection and reducing the recombination rate.

  17. On the optical band gap in certain ternary phosphate and TeO2 based glasses

    Czech Academy of Sciences Publication Activity Database

    Tichá, H.; Tichý, Ladislav

    2011-01-01

    Roč. 5, č. 12 (2011), s. 1277-1281 ISSN 1842-6573 Institutional research plan: CEZ:AV0Z40500505 Keywords : optical band gap * heavy metal oxide glasses Subject RIV: CA - Inorganic Chemistry Impact factor: 0.304, year: 2011 http://oam-rc.inoe.ro/index.php?option=magazine&op=view&idu=1737&catid=69

  18. Anisotropic Effective Mass, Optical Property, and Enhanced Band Gap in BN/Phosphorene/BN Heterostructures.

    Science.gov (United States)

    Hu, Tao; Hong, Jisang

    2015-10-28

    Phosphorene is receiving great research interests because of its peculiar physical properties. Nonetheless, the phosphorus has a trouble of degradation due to oxidation. Hereby, we propose that the electrical and optical anisotropic properties can be preserved by encapsulating into hexagonal boron nitride (h-BN). We found that the h-BN contributed to enhancing the band gap of the phosphorene layer. Comparing the band gap of the pristine phosphorene layer, the band gap of the phosphorene/BN(1ML) system was enhanced by 0.15 eV. It was further enhanced by 0.31 eV in the BN(1ML)/phosphorene/BN(1ML) trilayer structure. However, the band gap was not further enhanced when we increased the thickness of the h-BN layers even up to 4 MLs. Interestingly, the anisotropic effective mass and optical property were still preserved in BN/phosphorene/BN heterostructures. Overall, we predict that the capping of phosphorene by the h-BN layers can be an excellent solution to protect the intrinsic properties of the phosphorene.

  19. H-shaped oligothiophenes with low band gaps and amphoteric redox properties

    KAUST Repository

    Luo, Jing

    2010-12-17

    H-shaped bridged oligothiophenes HT-1 and HT-2 were synthesized by two different approaches. Different from normal oligothiophenes, HT-1 and HT-2 showed low band gaps and amphoteric redox behaviors due to intramolecular charge transfer, which is further supported by time-dependent DFT calculations. © 2010 American Chemical Society.

  20. Developments in the chemistry and band gap engineering of donor-acceptor substituted conjugated polymers

    NARCIS (Netherlands)

    Mullekom, van H.A.M.; Vekemans, J.A.J.M.; Havinga, E.E.; Meijer, E.W.

    2001-01-01

    This paper reviews the tools to manipulate and minimize the band gap of conjugated (co)polymers. The effects of minimization of the bond length alternation and of the incorporation of donor-K-acceptor units are discussed in particular. A systematic study of a series of alternating donor-acceptor

  1. Charge Separation and Recombination in Small Band Gap Oligomer-Fullerene Triads

    NARCIS (Netherlands)

    Karsten, Bram P.; Bouwer, Ricardo K. M.; Hummelen, Jan C.; Williams, Rene M.; Janssen, Rene A. J.

    2010-01-01

    Synthesis and photophysics of a series of thiophene-thienopyrazine small band gap oligomers end-capped at both ends with C(60) are presented In these triads a photoinduced electron transfer reaction occurs between the oligomer as a donor and the fullerene as an acceptor Femtosecond photoinduced

  2. Cation substitution induced blue-shift of optical band gap in ...

    Indian Academy of Sciences (India)

    2017-06-09

    Jun 9, 2017 ... direct optical band gap of energy 3.37 eV and a large exci- ton binding ... this method with other earth–alkaline elements like Be and. Ca and these will .... where Cij are the elastic stiffness constants whose values are given by ...

  3. Strongly reduced band gap in NiMn2O4 due to cation exchange

    International Nuclear Information System (INIS)

    Huang, Jhih-Rong; Hsu, Han; Cheng, Ching

    2014-01-01

    NiMn 2 O 4 is extensively used as a basis material for temperature sensors due to its negative temperature coefficient of resistance (NTCR), which is commonly attributed to the hopping mechanism involving coexisting octahedral-site Mn 4+ and Mn 3+ . Using density-functional theory + Hubbard U calculations, we identify a ferrimagnetic inverse spinel phase as the collinear ground state of NiMn 2 O 4 . By a 12.5% cation exchange, a mixed phase with slightly higher energy can be constructed, accompanied by the formation of an impurity-like band in the original 1 eV band gap. This impurity-like band reduces the gap to 0.35 eV, suggesting a possible source of NTCR. - Highlights: • Density functional based calculations were used to study collinear phase of NiMn 2 O 4 . • The ground-state structure is a ferrimagnetic inverse spinel phase. • The tetrahedral and octahedral Mn cations have ferromagnetic interactions. • A 12.5% cation exchange introduces an impurity-like band in the original 1 eV gap. • The 0.35 eV gap suggests a source of negative temperature coefficient of resistance

  4. Optical study of the band structure of wurtzite GaP nanowires

    KAUST Repository

    Assali, S.; Greil, J.; Zardo, I.; Belabbes, Abderrezak; de Moor, M. W. A.; Koelling, S.; Koenraad, P. M.; Bechstedt, F.; Bakkers, E. P. A. M.; Haverkort, J. E. M.

    2016-01-01

    We investigated the optical properties of wurtzite (WZ) GaP nanowires by performing photoluminescence (PL) and time-resolved PL measurements in the temperature range from 4 K to 300 K, together with atom probe tomography to identify residual impurities in the nanowires. At low temperature, the WZ GaP luminescence shows donor-acceptor pair emission at 2.115 eV and 2.088 eV, and Burstein-Moss band-filling continuum between 2.180 and 2.253 eV, resulting in a direct band gap above 2.170 eV. Sharp exciton α-β-γ lines are observed at 2.140–2.164–2.252 eV, respectively, showing clear differences in lifetime, presence of phonon replicas, and temperature-dependence. The excitonic nature of those peaks is critically discussed, leading to a direct band gap of ∼2.190 eV and to a resonant state associated with the γ-line ∼80 meV above the Γ8C conduction band edge.

  5. Decay of Wannier-Mott excitons interacting with acoustic phonon in semiconductors with a degenerate valence band

    International Nuclear Information System (INIS)

    Nguyen Toan Thang; Nguyen Ai Viet; Nguyen Hong Quang

    1987-06-01

    Decay probabilities of light and heavy excitons interacting with acoustic phonons in cubic semiconductors with a degenerate valence band are calculated. The numerical results for GaAs showed that the decay probability of the light exciton is much greater than that of the heavy one. (author). 10 refs, 1 fig

  6. Experimental investigation of photonic band gap in one-dimensional photonic crystals with metamaterials

    International Nuclear Information System (INIS)

    Chen, Yihang; Wang, Xinggang; Yong, Zehui; Zhang, Yunjuan; Chen, Zefeng; He, Lianxing; Lee, P.F.; Chan, Helen L.W.; Leung, Chi Wah; Wang, Yu

    2012-01-01

    Composite right/left-handed transmission lines with lumped element series capacitors and shunt inductors are used to experimentally realize the one-dimensional photonic crystals composed of single-negative metamaterials. The simulated and experimental results show that a special photonic band gap corresponding to zero-effective-phase (zero-φ eff ) may appear in the microwave regime. In contrast to the Bragg gap, by changing the length ratio of the two component materials, the width and depth of the zero-φ eff gap can be conveniently adjusted while keeping the center frequency constant. Furthermore, the zero-φ eff gap vanishes when both the phase-matching and impedance-matching conditions are satisfied simultaneously. These transmission line structures provide a good way for realizing microwave devices based on the zero-φ eff gap. -- Highlights: ► 1D photonic crystals with metamaterials were investigated experimentally. ► Both Bragg gap and zero-φ eff gap were observed in the microwave regime. ► The width and depth of the zero-φ eff gap were experimentally adjusted. ► Zero-φ eff gap was observed to be close when two match conditions were satisfied.

  7. Experimental investigation of photonic band gap in one-dimensional photonic crystals with metamaterials

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Yihang, E-mail: eon.chen@yahoo.com.cn [Department of Applied Physics, The Hong Kong Polytechnic University, Kowloon, Hong Kong (China); Laboratory of Quantum Information Technology, School of Physics and Telecommunication Engineering, South China Normal University, Guangzhou (China); Wang, Xinggang [Laboratory of Quantum Information Technology, School of Physics and Telecommunication Engineering, South China Normal University, Guangzhou (China); Yong, Zehui; Zhang, Yunjuan [Department of Applied Physics, The Hong Kong Polytechnic University, Kowloon, Hong Kong (China); Chen, Zefeng [Laboratory of Quantum Information Technology, School of Physics and Telecommunication Engineering, South China Normal University, Guangzhou (China); He, Lianxing; Lee, P.F.; Chan, Helen L.W.; Leung, Chi Wah [Department of Applied Physics, The Hong Kong Polytechnic University, Kowloon, Hong Kong (China); Wang, Yu, E-mail: apywang@inet.polyu.edu.hk [Department of Applied Physics, The Hong Kong Polytechnic University, Kowloon, Hong Kong (China)

    2012-03-19

    Composite right/left-handed transmission lines with lumped element series capacitors and shunt inductors are used to experimentally realize the one-dimensional photonic crystals composed of single-negative metamaterials. The simulated and experimental results show that a special photonic band gap corresponding to zero-effective-phase (zero-φ{sub eff}) may appear in the microwave regime. In contrast to the Bragg gap, by changing the length ratio of the two component materials, the width and depth of the zero-φ{sub eff} gap can be conveniently adjusted while keeping the center frequency constant. Furthermore, the zero-φ{sub eff} gap vanishes when both the phase-matching and impedance-matching conditions are satisfied simultaneously. These transmission line structures provide a good way for realizing microwave devices based on the zero-φ{sub eff} gap. -- Highlights: ► 1D photonic crystals with metamaterials were investigated experimentally. ► Both Bragg gap and zero-φ{sub eff} gap were observed in the microwave regime. ► The width and depth of the zero-φ{sub eff} gap were experimentally adjusted. ► Zero-φ{sub eff} gap was observed to be close when two match conditions were satisfied.

  8. Negative refractions by triangular lattice sonic crystals in partial band gaps

    International Nuclear Information System (INIS)

    Alagoz, S.; Sahin, A.; Alagoz, B. B.; Nur, S.

    2015-01-01

    This study numerically demonstrates the effects of partial band gaps on the negative refraction properties of sonic crystal. The partial band gap appearing at the second band edge leads to the efficient transmissions of scattered wave envelopes in the transverse directions inside triangular lattice sonic crystal, and therefore enhances the refraction property of sonic crystal. Numerical simulation results indicate a diagonal guidance of coupled scattered wave envelopes inside crystal structure at the partial band gap frequencies and then output waves are restored in the vicinity of the output interface of sonic crystal by combining phase coherent scattered waves according to Huygens’ principles. This mechanism leads to two operations for wavefront engineering: one is spatial wavefront shifting operation and the other is convex–concave wavefront inversion operation. The effects of this mechanism on the negative refraction and wave focalization are investigated by using the finite difference time domain (FDTD) simulations. This study contributes to a better understanding of negative refraction and wave focusing mechanisms at the band edge frequencies, and shows the applications of the slab corner beam splitting and SC-air multilayer acoustic system. (paper)

  9. Band-gap creation by icosahedral symmetry in nearly-free-electron materials

    International Nuclear Information System (INIS)

    Carlsson, A.E.

    1993-01-01

    A series of numerical electronic density-of-states calculations is performed for rational approximants to a model one-electron potential based on icosahedrally arranged plane-wave components. It is found that high-order approximants can have band gaps even if the low-order approximants do not; furthermore, the magnitude of the gap increases with the order of the approximant. The results are interpreted via a two- and three-wave analysis of the energy eigenvalues at the pseudo-Jones-zone faces and edges. It is also found that the mechanism of band-gap reduction in the rational approximants is the presence of a small density of gap states. An analytic calculation shows that these gap states result from a splitting of threefold and pseudothreefold states at the valence-band edge when the icosahedral symmetry is broken. The splitting is proportional to the error with which the ratio between the approximant indices approximates τ, the golden mean. Finally, an application to the AlCuLi system is presented

  10. Electronic structure of ferromagnetic semiconductor Ga1-xMnxAs probed by sub-gap magneto-optical spectroscopy

    OpenAIRE

    Acbas, G.; Kim, M. -H.; Cukr, M.; Novak, V.; Scarpulla, M. A.; Dubon, O. D.; Jungwirth, T.; Sinova, Jairo; Cerne, J.

    2009-01-01

    We employ Faraday and Kerr effect spectroscopy in the infrared range to investigate the electronic structure of Ga1-xMnxAs near the Fermi energy. The band structure of this archetypical dilute-moment ferromagnetic semiconductor has been a matter of controversy, fueled partly by previous measurements of the unpolarized infrared absorption and their phenomenological impurity-band interpretation. The infrared magneto-optical effects we study arise directly from the spin-splitting of the carrier ...

  11. Band Gap Changes Of Single Walled Carbon Nanotubes Under Uniaxial Strain

    International Nuclear Information System (INIS)

    Dereli, G.

    2010-01-01

    The study of the band gap variation with mechanical deformation is important in manipulations of Single Walled Carbon Nanotubes (SWCNT). In this study we investigated the electronic band structure and the mechanical properties of (12,0) and (13,0) SWCNTs under the effect of uniaxial strain. Electronic and mechanical properties are studied using a parallel, order N, tight-binding molecular dynamics (O(N) TBMD) simulation code designed by G. Dereli et. al. We showed the effect of uniaxial strain on the variations of band gaps and the total energy per atom of (12,0) and (13,0) SWCNTs. We calculated Young's modulus and the Poisson ratio of these SWCNTs. The research reported here was supported through the Yildiz Technical University Research Found Project No: 24-01-01-04. Simulations are performed in parallel environment at Carbon Nanotube Simulation Laboratory of Yildiz Technical University.

  12. Effect of Sn on the optical band gap determined using absorption spectrum fitting method

    Energy Technology Data Exchange (ETDEWEB)

    Heera, Pawan, E-mail: sramanb70@mailcity.com [Department of Physics, Himachal Pradesh University, Shimla, INDIA, 171005 (India); Govt. College Amb, Himachal Pradesh, INDIA,177203 (India); Kumar, Anup, E-mail: kumar.anup.sml@gmail.com [Department of Physics, Himachal Pradesh University, Shimla, INDIA, 171005 (India); Physics Department, Govt. College, Kullu, H. P., INDIA, 175101 (India); Sharma, Raman, E-mail: pawanheera@yahoo.com [Department of Physics, Himachal Pradesh University, Shimla, INDIA, 171005 (India)

    2015-05-15

    We report the preparation and the optical studies on tellurium rich glasses thin films. The thin films of Se{sub 30}Te{sub 70-x} Sn{sub x} system for x= 0, 1.5, 2.5 and 4.5 glassy alloys prepared by melt quenching technique are deposited on the glass substrate using vacuum thermal evaporation technique. The analysis of absorption spectra in the spectral range 400nm–4000 nm at room temperature obtained from UV-VIS-NIR spectrophotometer [Perkin Elmer Lamda-750] helps us in the optical characterization of the thin films under study. The absorption spectrum fitting method is applied by using the Tauc’s model for estimating the optical band gap and the width of the band tail of the thin films. The optical band gap is calculated and is found to decrease with the Sn content.

  13. Band gap structure modification of amorphous anodic Al oxide film by Ti-alloying

    DEFF Research Database (Denmark)

    Canulescu, Stela; Rechendorff, K.; Borca, C. N.

    2014-01-01

    The band structure of pure and Ti-alloyed anodic aluminum oxide has been examined as a function of Ti concentration varying from 2 to 20 at. %. The band gap energy of Ti-alloyed anodic Al oxide decreases with increasing Ti concentration. X-ray absorption spectroscopy reveals that Ti atoms...... are not located in a TiO2 unit in the oxide layer, but rather in a mixed Ti-Al oxide layer. The optical band gap energy of the anodic oxide layers was determined by vacuum ultraviolet spectroscopy in the energy range from 4.1 to 9.2 eV (300–135 nm). The results indicate that amorphous anodic Al2O3 has a direct...

  14. Band Gap Tuning and Defect Tolerance of Atomically Thin Two- Dimensional Organic-Inorganic Halide Perovskites

    DEFF Research Database (Denmark)

    Pandey, Mohnish; Jacobsen, Karsten Wedel; Thygesen, Kristian Sommer

    2016-01-01

    Organic−inorganic halide perovskites have proven highly successful for photovoltaics but suffer from low stability, which deteriorates their performance over time. Recent experiments have demonstrated that low dimensional phases of the hybrid perovskites may exhibit improved stability. Here we...... report first-principles calculations for isolated monolayers of the organometallic halide perovskites (C4H9NH3)2MX2Y2, where M = Pb, Ge, Sn and X,Y = Cl, Br, I. The band gaps computed using the GLLB-SC functional are found to be in excellent agreement with experimental photoluminescence data...... for the already synthesized perovskites. Finally, we study the effect of different defects on the band structure. We find that the most common defects only introduce shallow or no states in the band gap, indicating that these atomically thin 2D perovskites are likely to be defect tolerant....

  15. Effect of eddy current damping on phononic band gaps generated by locally resonant periodic structures

    Science.gov (United States)

    Ozkaya, Efe; Yilmaz, Cetin

    2017-02-01

    The effect of eddy current damping on a novel locally resonant periodic structure is investigated. The frequency response characteristics are obtained by using a lumped parameter and a finite element model. In order to obtain wide band gaps at low frequencies, the periodic structure is optimized according to certain constraints, such as mass distribution in the unit cell, lower limit of the band gap, stiffness between the components in the unit cell, the size of magnets used for eddy current damping, and the number of unit cells in the periodic structure. Then, the locally resonant periodic structure with eddy current damping is manufactured and its experimental frequency response is obtained. The frequency response results obtained analytically, numerically and experimentally match quite well. The inclusion of eddy current damping to the periodic structure decreases amplitudes of resonance peaks without disturbing stop band width.

  16. Inter-band phase fluctuations in macroscopic quantum tunneling of multi-gap superconducting Josephson junctions

    Energy Technology Data Exchange (ETDEWEB)

    Asai, Hidehiro, E-mail: hd-asai@aist.go.jp [Electronics and Photonics Research Institute (ESPRIT), National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba, Ibaraki 305-8568 (Japan); Ota, Yukihiro [CCSE, Japan Atomic Energy Agency, Kashiwa, Chiba 277-8587 (Japan); Kawabata, Shiro [Electronics and Photonics Research Institute (ESPRIT), National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba, Ibaraki 305-8568 (Japan); Nori, Franco [CEMS, RIKEN, Wako-shi, Saitama 351-0198 (Japan); Physics Department, University of Michigan, Ann Arbor, MI 48109-1040 (United States)

    2014-09-15

    Highlights: • We study MQT in Josephson junctions composed of multi-gap superconductors. • We derive a formula of the MQT escape rate for multiple phase differences. • We investigate the effect of inter-band phase fluctuation on MQT. • The MQT escape rate is significantly enhanced by the inter-band phase fluctuation. - Abstract: We theoretically investigate macroscopic quantum tunneling (MQT) in a hetero Josephson junction formed by a conventional single-gap superconductor and a multi-gap superconductor. In such Josephson junctions, phase differences for each tunneling channel are defined, and the fluctuation of the relative phase differences appear which is referred to as Josephson–Leggett’s mode. We take into account the effect of the fluctuation in the tunneling process and calculate the MQT escape rate for various junction parameters. We show that the fluctuation of relative phase differences drastically enhances the escape rate.

  17. Optical study of the band structure of wurtzite GaP nanowires

    OpenAIRE

    Assali, S.; Greil, J.; Zardo, I.; Belabbes, A.; de Moor, M.W.A.; Kölling, S.; Koenraad, P.M.; Bechstedt, F.; Bakkers, E.P.A.M.; Haverkort, J.E.M.

    2016-01-01

    We investigated the optical properties of wurtzite (WZ) GaP nanowires by performing photoluminescence (PL) and time-resolved PL measurements in the temperature range from 4 K to 300 K, together with atom probe tomography to identify residual impurities in the nanowires. At low temperature, the WZ GaP luminescence shows donor-acceptor pair emission at 2.115 eV and 2.088 eV, and Burstein-Moss band-filling continuum between 2.180 and 2.253 eV, resulting in a direct band gap above 2.170 eV. Sharp...

  18. Inter-band phase fluctuations in macroscopic quantum tunneling of multi-gap superconducting Josephson junctions

    International Nuclear Information System (INIS)

    Asai, Hidehiro; Ota, Yukihiro; Kawabata, Shiro; Nori, Franco

    2014-01-01

    Highlights: • We study MQT in Josephson junctions composed of multi-gap superconductors. • We derive a formula of the MQT escape rate for multiple phase differences. • We investigate the effect of inter-band phase fluctuation on MQT. • The MQT escape rate is significantly enhanced by the inter-band phase fluctuation. - Abstract: We theoretically investigate macroscopic quantum tunneling (MQT) in a hetero Josephson junction formed by a conventional single-gap superconductor and a multi-gap superconductor. In such Josephson junctions, phase differences for each tunneling channel are defined, and the fluctuation of the relative phase differences appear which is referred to as Josephson–Leggett’s mode. We take into account the effect of the fluctuation in the tunneling process and calculate the MQT escape rate for various junction parameters. We show that the fluctuation of relative phase differences drastically enhances the escape rate

  19. Effects of corrugation shape on frequency band-gaps for longitudinal wave motion in a periodic elastic layer

    DEFF Research Database (Denmark)

    Sorokin, Vladislav

    2016-01-01

    The paper concerns determining frequency band-gaps for longitudinal wave motion in a periodic waveguide. The waveguide may be considered either as an elastic layer with variable thickness or as a rod with variable cross section. As a result, widths and locations of all frequency band-gaps are det......The paper concerns determining frequency band-gaps for longitudinal wave motion in a periodic waveguide. The waveguide may be considered either as an elastic layer with variable thickness or as a rod with variable cross section. As a result, widths and locations of all frequency band......, harmonic in the corrugation series. The revealed insights into the mechanism of band-gap formation can be used to predict locations and widths of all frequency band-gaps featured by any corrugation shape. These insights are general and can be valid also for other types of wave motion in periodic structures...

  20. Band-gap narrowing of TiO2 films induced by N-doping

    International Nuclear Information System (INIS)

    Nakano, Y.; Morikawa, T.; Ohwaki, T.; Taga, Y.

    2006-01-01

    N-doped TiO 2 films were deposited on n + -GaN/Al 2 O 3 substrates by reactive magnetron sputtering and subsequently crystallized by annealing at 550 o C in flowing N 2 gas. The N-doping concentration was ∼8.8%, as determined from X-ray photoelectron spectroscopy measurements. Deep-level optical spectroscopy measurements revealed two characteristic deep levels located at 1.18 and 2.48 eV below the conduction band. The 1.18 eV level is probably attributable to the O vacancy state and can be active as an efficient generation-recombination center. Additionally, the 2.48 eV band is newly introduced by the N-doping and contributes to band-gap narrowing by mixing with the O 2p valence band

  1. Zero permeability and zero permittivity band gaps in 1D metamaterial photonic crystals

    Energy Technology Data Exchange (ETDEWEB)

    Depine, Ricardo A. [Grupo de Electromagnetismo Aplicado, Departamento de Fisica, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabellon I, C1428EHA Buenos Aires (Argentina); Martinez-Ricci, Maria L. [Grupo de Electromagnetismo Aplicado, Departamento de Fisica, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabellon I, C1428EHA Buenos Aires (Argentina); Monsoriu, Juan A. [Departamento de Fisica Aplicada, Universidad Politecnica de Valencia, 46022 Valencia (Spain)]. E-mail: jmonsori@fis.upv.es; Silvestre, Enrique [Departamento de Optica, Universidad de Valencia, 46100 Burjassot (Spain); Andres, Pedro [Departamento de Optica, Universidad de Valencia, 46100 Burjassot (Spain)

    2007-04-30

    We consider layered heterostructures combining ordinary positive index materials and dispersive metamaterials. We show that these structures can exhibit a new type of photonic gap around frequencies where either the magnetic permeability {mu} or the electric permittivity {epsilon} of the metamaterial is zero. Although the interface of a semi-infinite medium with zero refractive index (a condition attained either when {mu}=0 or when {epsilon}=0) is known to give full reflectivity for all incident polarizations, here we show that a gap corresponding to {mu}=0 occurs only for TE polarized waves, whereas a gap corresponding to {epsilon}=0 occurs only for TM polarized waves. These band gaps are scale-length invariant and very robust against disorder, although they may disappear for the particular case of propagation along the stratification direction.

  2. Zero permeability and zero permittivity band gaps in 1D metamaterial photonic crystals

    International Nuclear Information System (INIS)

    Depine, Ricardo A.; Martinez-Ricci, Maria L.; Monsoriu, Juan A.; Silvestre, Enrique; Andres, Pedro

    2007-01-01

    We consider layered heterostructures combining ordinary positive index materials and dispersive metamaterials. We show that these structures can exhibit a new type of photonic gap around frequencies where either the magnetic permeability μ or the electric permittivity ε of the metamaterial is zero. Although the interface of a semi-infinite medium with zero refractive index (a condition attained either when μ=0 or when ε=0) is known to give full reflectivity for all incident polarizations, here we show that a gap corresponding to μ=0 occurs only for TE polarized waves, whereas a gap corresponding to ε=0 occurs only for TM polarized waves. These band gaps are scale-length invariant and very robust against disorder, although they may disappear for the particular case of propagation along the stratification direction

  3. Electronic structures and band gaps of chains and sheets based on phenylacetylene units

    International Nuclear Information System (INIS)

    Kondo, Masakazu; Nozaki, Daijiro; Tachibana, Masamitsu; Yumura, Takashi; Yoshizawa, Kazunari

    2005-01-01

    We investigate the electronic structures of polymers composed of π-conjugated phenylacetylene (PA) units, m-PA-based and p-PA-based wires, at the extended Hueckel level of theory. It is demonstrated that these conjugated systems should have a variety of electric conductance. All of the one-dimensional (1D) chains and the two-dimensional (2D) sheet based on the m-PA unit are insulators with large band gaps of 2.56 eV because there is no effective orbital interaction with neighboring chains. On the other hand, p-PA-based 1D chains have relatively small band gaps that decrease with an increase in chain width (1.17-1.74 eV) and are semiconductive. The p-PA-based sheet called 'graphyne', a 2D-limit of the p-PA-based 1D chains, shows a small band gap of 0.89 eV. The variety of band electronic structures is discussed in terms of frontier crystal orbitals

  4. Determining the band gap and mean kinetic energy of atoms from reflection electron energy loss spectra

    Energy Technology Data Exchange (ETDEWEB)

    Vos, M. [Atomic and Molecular Physics Laboratories, Research School of Physics and Engineering, Australian National University, Canberra ACT (Australia); Marmitt, G. G. [Atomic and Molecular Physics Laboratories, Research School of Physics and Engineering, Australian National University, Canberra ACT (Australia); Instituto de Fisica da Universidade Federal do Rio Grande do Sul, Avenida Bento Goncalves 9500, 91501-970 Porto Alegre, RS (Brazil); Finkelstein, Y. [Nuclear Research Center — Negev, Beer-Sheva 84190 (Israel); Moreh, R. [Physics Department, Ben-Gurion University of the Negev, Beer-Sheva 84105 (Israel)

    2015-09-14

    Reflection electron energy loss spectra from some insulating materials (CaCO{sub 3}, Li{sub 2}CO{sub 3}, and SiO{sub 2}) taken at relatively high incoming electron energies (5–40 keV) are analyzed. Here, one is bulk sensitive and a well-defined onset of inelastic excitations is observed from which one can infer the value of the band gap. An estimate of the band gap was obtained by fitting the spectra with a procedure that includes the recoil shift and recoil broadening affecting these measurements. The width of the elastic peak is directly connected to the mean kinetic energy of the atom in the material (Doppler broadening). The experimentally obtained mean kinetic energies of the O, C, Li, Ca, and Si atoms are compared with the calculated ones, and good agreement is found, especially if the effect of multiple scattering is taken into account. It is demonstrated experimentally that the onset of the inelastic excitation is also affected by Doppler broadening. Aided by this understanding, we can obtain a good fit of the elastic peak and the onset of inelastic excitations. For SiO{sub 2}, good agreement is obtained with the well-established value of the band gap (8.9 eV) only if it is assumed that the intensity near the edge scales as (E − E{sub gap}){sup 1.5}. For CaCO{sub 3}, the band gap obtained here (7 eV) is about 1 eV larger than the previous experimental value, whereas the value for Li{sub 2}CO{sub 3} (7.5 eV) is the first experimental estimate.

  5. Determining the band gap and mean kinetic energy of atoms from reflection electron energy loss spectra

    International Nuclear Information System (INIS)

    Vos, M.; Marmitt, G. G.; Finkelstein, Y.; Moreh, R.

    2015-01-01

    Reflection electron energy loss spectra from some insulating materials (CaCO 3 , Li 2 CO 3 , and SiO 2 ) taken at relatively high incoming electron energies (5–40 keV) are analyzed. Here, one is bulk sensitive and a well-defined onset of inelastic excitations is observed from which one can infer the value of the band gap. An estimate of the band gap was obtained by fitting the spectra with a procedure that includes the recoil shift and recoil broadening affecting these measurements. The width of the elastic peak is directly connected to the mean kinetic energy of the atom in the material (Doppler broadening). The experimentally obtained mean kinetic energies of the O, C, Li, Ca, and Si atoms are compared with the calculated ones, and good agreement is found, especially if the effect of multiple scattering is taken into account. It is demonstrated experimentally that the onset of the inelastic excitation is also affected by Doppler broadening. Aided by this understanding, we can obtain a good fit of the elastic peak and the onset of inelastic excitations. For SiO 2 , good agreement is obtained with the well-established value of the band gap (8.9 eV) only if it is assumed that the intensity near the edge scales as (E − E gap ) 1.5 . For CaCO 3 , the band gap obtained here (7 eV) is about 1 eV larger than the previous experimental value, whereas the value for Li 2 CO 3 (7.5 eV) is the first experimental estimate

  6. The influence of fabrication deviations on the photonic band gap of three-dimensional inverse woodpile nanostructures

    NARCIS (Netherlands)

    Woldering, L.A.; Mosk, Allard; Tjerkstra, R.W.; Vos, Willem L.

    2009-01-01

    The effects of unintended deviations from ideal inverse woodpile photonic crystals on the photonic band gap are discussed. Such deviations occur during the nanofabrication of the crystal. By computational analyses it is shown that the band gap of this type of crystal is robust to most types of

  7. Local density of optical states in the band gap of a finite one-dimensional photonic crystal

    NARCIS (Netherlands)

    Yeganegi Dastgerdi, Elahe; Lagendijk, Aart; Mosk, Allard; Vos, Willem L.

    2014-01-01

    We study the local density of states (LDOS) in a finite photonic crystal, in particular in the frequency range of the band gap. We propose an original point of view on the band gap, which we consider to be the result of vacuum fluctuations in free space that tunnel in the forbidden range in the

  8. Small band gap copolymers based on furan and diketopyrrolopyrrole for field-effect transistors and photovoltaic cells

    NARCIS (Netherlands)

    Bijleveld, Johan C.; Karsten, Bram P.; Mathijssen, Simon G.J.; Wienk, Martijn M.; Leeuw, Dago M. de; Janssen, René A.J.

    2011-01-01

    Four small band gap semiconducting copolymers based on electron deficient diketopyrrolopyrrole alternating with electron rich trimers containing furan and benzene or thiophene have been synthesized via Suzuki polymerization. The polymers have optical band gaps between 1.4 and 1.6 eV, optimized for

  9. Study on the properties of tunable prohibited band gaps for one-dimensional ternary magnetized plasma photonic crystals

    International Nuclear Information System (INIS)

    Zhang Haifeng; Zheng Jianping; Zhu Rongjun

    2012-01-01

    The transfer matrix method was applied to study on the properties of tunable prohibited band gaps for one-dimensional ternary magnetized plasma photonic crystals with TE wave arbitrary incident under ideal conditions. TE wave would be divided into left-handed circularly polarized wave and right-handed circularly polarized wave after propagation through one-dimensional ternary magnetized plasma photonic crystals. The calculated transmission coefficients were used to analyze the effects of parameter of plasma, plasma filling factor, incident angle and relative dielectric constant for dielectric layer on the properties of tunable prohibited band gap. The results illustrate that the width of band gaps can not be broadened by increasing plasma collision frequency, the numbers and width of band gaps can be tuned by changing plasma frequency, plasma filling factor and relative dielectric constant for dielectric layer. The band gaps for right-handed circularly polarized wave can be tuned by the plasma gyro frequency, but band gaps for the left-handed circularly polarized wave can't influenced. Low-frequency region of band gaps will be broadened, while high-frequency region of band gaps will be firstly narrow and then broaden with increasing incident angle. (authors)

  10. Role of transport band edge variation on delocalized charge transport in high-mobility crystalline organic semiconductors

    Science.gov (United States)

    Kadashchuk, Andrey; Tong, Fei; Janneck, Robby; Fishchuk, Ivan I.; Mityashin, Alexander; Pavlica, Egon; Köhler, Anna; Heremans, Paul; Rolin, Cedric; Bratina, Gvido; Genoe, Jan

    2017-09-01

    We demonstrate that the degree of charge delocalization has a strong impact on polarization energy and thereby on the position of the transport band edge in organic semiconductors. This gives rise to long-range potential fluctuations, which govern the electronic transport through delocalized states in organic crystalline layers. This concept is employed to formulate an analytic model that explains a negative field dependence coupled with a positive temperature dependence of the charge mobility observed by a lateral time-of-flight technique in a high-mobility crystalline organic layer. This has important implications for the further understanding of the charge transport via delocalized states in organic semiconductors.

  11. Incorporation of ester groups into low band-gap diketopyrrolopyrrole containing polymers for solar cell applications

    DEFF Research Database (Denmark)

    Hu, Xiaolian; Zuo, Lijian; Fu, Weifei

    2012-01-01

    To increase the open circuit voltage (VOC) of polymer solar cells based on diketopyrrolopyrrole (DPP) containing polymers, the weakly electron-withdrawing thiophene-3,4-dicarboxylate unit was introduced into the polymer backbone. Two ester group functionalized DPP containing polymers, PCTDPP...... with a random structure and PDCTDPP with a regular structure, were designed and synthesized by the Stille coupling reaction. The resulting copolymers exhibit broad and strong absorption bands from 350 to 1000 nm with low optical band gaps below 1.40 eV. Through cyclic voltammetry measurements, it is found...

  12. Analysis of photonic band-gap (PBG) structures using the FDTD method

    DEFF Research Database (Denmark)

    Tong, M.S.; Cheng, M.; Lu, Y.L.

    2004-01-01

    In this paper, a number of photonic band-gap (PBG) structures, which are formed by periodic circuit elements printed oil transmission-line circuits, are studied by using a well-known numerical method, the finite-difference time-domain (FDTD) method. The results validate the band-stop filter...... behavior of these structures, and the computed results generally match well with ones published in the literature. It is also found that the FDTD method is a robust, versatile, and powerful numerical technique to perform such numerical studies. The proposed PBG filter structures may be applied in microwave...

  13. Photonic-band-gap engineering for volume plasmon polaritons in multiscale multilayer hyperbolic metamaterials

    DEFF Research Database (Denmark)

    Zhukovsky, Sergei; Orlov, Alexey A.; Babicheva, Viktoriia E.

    2014-01-01

    ) on a larger, wavelength scale, the propagation of volume plasmon polaritons in the resulting multiscale hyperbolic metamaterials is subject to photonic-band-gap phenomena. A great degree of control over such plasmons can be exerted by varying the superstructure geometry. When this geometry is periodic, stop......, fractal Cantor-like multiscale metamaterials are found to exhibit characteristic self-similar spectral signatures in the volume plasmonic band. Multiscale hyperbolic metamaterials are shown to be a promising platform for large-wave-vector bulk plasmonic waves, whether they are considered for use as a kind...

  14. Acoustic beam splitting in a sonic crystal around a directional band gap

    International Nuclear Information System (INIS)

    Cicek Ahmet; Kaya Olgun Adem; Ulug Bulent

    2013-01-01

    Beam splitting upon refraction in a triangular sonic crystal composed of aluminum cylinders in air is experimentally and numerically demonstrated to occur due to finite source size, which facilitates circumvention of a directional band gap. Experiments reveal that two distinct beams emerge at crystal output, in agreement with the numerical results obtained through the finite-element method. Beam splitting occurs at sufficiently-small source sizes comparable to lattice periodicity determined by the spatial gap width in reciprocal space. Split beams propagate in equal amplitude, whereas beam splitting is destructed for oblique incidence above a critical incidence angle

  15. Theoretical aspects of photonic band gap in 1D nano structure of LN: MgLN periodic layer

    International Nuclear Information System (INIS)

    Sisodia, Namita

    2015-01-01

    By using the transfer matrix method, we have analyzed the photonic band gap properties in a periodic layer of LN:MgLN medium. The Width of alternate layers of LN and MgLN is in the range of hundred nanometers. The birefringent and ferroelectric properties of the medium (i.e ordinary, extraordinary refractive indices and electric dipole moment) is given due considerations in the formulation of photonic band gap. Effect of electronic transition dipole moment of the medium on photonic band gap is also taken into account. We find that photonic band gap can be modified by the variation in the ratio of the width of two medium. We explain our findings by obtaining numerical values and the effect on the photonic band gap due to variation in the ratio of alternate medium is shown graphically

  16. Kaolinite: Defect defined material properties – A soft X-ray and first principles study of the band gap

    Energy Technology Data Exchange (ETDEWEB)

    Pietzsch, A., E-mail: annette.pietzsch@helmholtz-berlin.de [Institute for Methods and Instrumentation in Synchrotron Radiation Research G-ISRR, Helmholtz-Zentrum für Materialien und Energie GmbH, Albert-Einstein-Str. 15, 12489 Berlin (Germany); Nisar, J. [Pakistan Atomic Energy Commission (PAEC), P.O. Box 2151, Islamabad (Pakistan); Jämstorp, E. [Swiss Light Source, Paul Scherrer Institut, CH-5232 Villigen PSI (Switzerland); Gråsjö, J. [Department of Pharmacy, Uppsala University, Box 580, 75123 Uppsala (Sweden); Århammar, C. [Coromant R& D, S-126 80 Stockholm (Sweden); Ahuja, R.; Rubensson, J.-E. [Department of Physics and Astronomy, Uppsala University, Box 516, 751 20 Uppsala (Sweden)

    2015-07-15

    Highlights: • The respective electronic structure of synthetic and natural kaolinite is compared. • The size of the band gap and thus many important material properties are defined by defect states in the band gap. • The oxygen-based defect states are identified and analyzed. • The band gap of kaolinite decreases significantly due to the forming of defects. - Abstract: By combining X-ray absorption spectroscopy and first principles calculations we have determined the electronic structure of synthetic and natural kaolinite as a model system for engineered and natural clay materials. We have analyzed defect states in the band gap and find that both natural and synthetic kaolinite contain defects where oxygen replaces hydrogen in one of the Al (0 0 1)-hydroxyl groups of the kaolinite clay sheets. The band gap of both synthetic and natural kaolinite is found to decrease by about 3.2 eV as this defect is formed.

  17. Finite element method analysis of band gap and transmission of two-dimensional metallic photonic crystals at terahertz frequencies.

    Science.gov (United States)

    Degirmenci, Elif; Landais, Pascal

    2013-10-20

    Photonic band gap and transmission characteristics of 2D metallic photonic crystals at THz frequencies have been investigated using finite element method (FEM). Photonic crystals composed of metallic rods in air, in square and triangular lattice arrangements, are considered for transverse electric and transverse magnetic polarizations. The modes and band gap characteristics of metallic photonic crystal structure are investigated by solving the eigenvalue problem over a unit cell of the lattice using periodic boundary conditions. A photonic band gap diagram of dielectric photonic crystal in square lattice array is also considered and compared with well-known plane wave expansion results verifying our FEM approach. The photonic band gap designs for both dielectric and metallic photonic crystals are consistent with previous studies obtained by different methods. Perfect match is obtained between photonic band gap diagrams and transmission spectra of corresponding lattice structure.

  18. Kaolinite: Defect defined material properties – A soft X-ray and first principles study of the band gap

    International Nuclear Information System (INIS)

    Pietzsch, A.; Nisar, J.; Jämstorp, E.; Gråsjö, J.; Århammar, C.; Ahuja, R.; Rubensson, J.-E.

    2015-01-01

    Highlights: • The respective electronic structure of synthetic and natural kaolinite is compared. • The size of the band gap and thus many important material properties are defined by defect states in the band gap. • The oxygen-based defect states are identified and analyzed. • The band gap of kaolinite decreases significantly due to the forming of defects. - Abstract: By combining X-ray absorption spectroscopy and first principles calculations we have determined the electronic structure of synthetic and natural kaolinite as a model system for engineered and natural clay materials. We have analyzed defect states in the band gap and find that both natural and synthetic kaolinite contain defects where oxygen replaces hydrogen in one of the Al (0 0 1)-hydroxyl groups of the kaolinite clay sheets. The band gap of both synthetic and natural kaolinite is found to decrease by about 3.2 eV as this defect is formed

  19. Formation and coupling of band gaps in a locally resonant elastic system comprising a string with attached resonators

    International Nuclear Information System (INIS)

    Xiao Yong; Mace, Brian R.; Wen Jihong; Wen Xisen

    2011-01-01

    A uniform string with periodically attached spring-mass resonators represents a simple locally resonant continuous elastic system whose band gap mechanisms are basic to more general and complicated problems. In this Letter, analytical models with explicit formulations are provided to understand the band gap mechanisms of such a system. Some interesting phenomena are demonstrated and discussed, such as asymmetric/symmetric attenuation behavior within a resonance gap, and the realization of a super-wide gap due to exact coupling between Bragg and resonance gaps. In addition, some approximate formulas for the evaluation of low frequency resonance gaps are derived using an approach different from existing investigations. - Research highlights: → We examine band gaps in a special one-dimensional locally resonant system. → Bragg and resonance gaps co-exist. → Explicit formulas for locating band edges are derived. → Exact physical models are used to clarify the band gap formation mechanisms. → Coupling between Bragg and resonance gaps leads to a super-wide gap.

  20. Narrow-band modulation of semiconductor lasers at millimeter wave frequencies (7100 GHz) by mode locking

    International Nuclear Information System (INIS)

    Lau, K.Y.

    1990-01-01

    This paper reports on the possibility of mode locking a semiconductor laser at millimeter wave frequencies approaching and beyond 100 GHz which was investigated theoretically and experimentally. It is found that there are no fundamental theoretical limitations in mode locking at frequencies below 100 GHz. AT these high frequencies, only a few modes are locked and the output usually takes the form of a deep sinusoidal modulation which is synchronized in phase with the externally applied modulation at the intermodal heat frequency. This can be regarded for practical purposes as a highly efficient means of directly modulating an optical carrier over a narrow band at millimeter wave frequencies. Both active and passive mode locking are theoretically possible. Experimentally, predictions on active mode locking have been verified in prior publications up to 40 GHz. For passive mode locking, evidence consistent with passive mode locking was observed in an inhomogeneously pumped GaAIAs laser at a frequency of approximately 70 GHz. A large differential gain-absorption ratio such as that present in an inhomogeneously pumped single quantum well laser is necessary for pushing the passive mode-locking frequency beyond 100 GHz

  1. Low Band Gap Polymers for Roll-to-Roll Coated Polymer Solar Cells

    DEFF Research Database (Denmark)

    Bundgaard, Eva; Hagemann, Ole; Manceau, Matthieu

    2010-01-01

    connected cells were prepared with a total module active area of 96 cm2. The devices were tested for operational stability under simulated sunlight (AM1.5G) and natural sunlight, and the photochemical stability of the polymer was examined using a combination of UV−vis and IR spectroscopy.......We present the synthesis of a low band gap copolymer based on dithienothiophene and dialkoxybenzothiadiazole (poly(dithienothiophene-co-dialkoxybenzothiadiazole), PDTTDABT). The optical properties of the polymer showed a band gap of 1.6 eV and a sky-blue color in solid films. The polymer...... around a 1:2 mixing ratio. Roll-to-roll coated polymer solar cell devices were prepared under ambient conditions employing solution processing in all steps including the metallic back electrode that was printed as a grid giving semitransparent solar cell devices. Solar cell modules comprising 16 serially...

  2. Study of sub band gap absorption of Sn doped CdSe thin films

    International Nuclear Information System (INIS)

    Kaur, Jagdish; Rani, Mamta; Tripathi, S. K.

    2014-01-01

    The nanocrystalline thin films of Sn doped CdSe at different dopants concentration are prepared by thermal evaporation technique on glass substrate at room temperature. The effect of Sn doping on the optical properties of CdSe has been studied. A decrease in band gap value is observed with increase in Sn concentration. Constant photocurrent method (CPM) is used to study the absorption coefficient in the sub band gap region. Urbach energy has been obtained from CPM spectra which are found to increase with amount of Sn dopants. The refractive index data calculated from transmittance is used for the identification of oscillator strength and oscillator energy using single oscillator model which is found to be 7.7 and 2.12 eV, 6.7 and 2.5 eV for CdSe:Sn 1% and CdSe:Sn 5% respectively

  3. Cherenkov oscillator operating at the second band gap of leakage waveguide structures

    Directory of Open Access Journals (Sweden)

    Kyu-Ha Jang

    2016-10-01

    Full Text Available An electromagnetic wave source operating around second band gaps of metallic grating structures is presented. The considered metallic grating structures are not perfect periodic but inhomogeneously structured within a period to have a second band gap where the wavelength is equal to the period of the structures. The radiation mechanism by an electron beam in the structures is different from the well-known Smith-Purcell radiation occurring in perfect periodic grating structures. That is, the radiating wave has a single frequency and the radiation is unidirectional. When the energy of the electron beam is synchronized at the standing wave point in the dispersion curves, strong interaction happens and coherent radiation perpendicular to the grating surface is generated with relatively lower starting oscillation current.

  4. Polarization field gradient effects in inhomogeneous metal-ferroelectric bilayers: Optical response and band gap tunability

    Energy Technology Data Exchange (ETDEWEB)

    Vivas C, H., E-mail: hvivasc@unal.edu.co [Grupo de las Propiedades Opticas de los Materiales (POM), Departamento de Fisica, Universidad Nacional de Colombia, Sede Manizales, A.A. 127 (Colombia); Vargas-Hernandez, C. [Grupo de las Propiedades Opticas de los Materiales (POM), Departamento de Fisica, Universidad Nacional de Colombia, Sede Manizales, A.A. 127 (Colombia)

    2012-06-15

    Optical constants, reflectivity response and direct band gap energy (E{sub g}{sup d}) were calculated and simulated by developing an electrodynamic-based model for a three medium system, namely vacuum/ferroelectric film/metallic substrate. Depolarization effects due to the contact between the metallic substrate and the FE film, as well as the spatially dependent profile of the dielectric susceptibility {epsilon}(z) enter into the formalism by adapting the phenomenological Landau-Ginzburg-Devonshire theory (LGD). Absorption coefficient is obtained from the Lambert-Beer-Bouguer (LBB) approximation and the direct band gap energy as a function of the characteristic length is calculated by using the general Tauc power law. Numerical simulations lead to range of values for tunable E{sub g}{sup d} from 2.6 to 2.8 eV for characteristic lengths up to 30% the thickness of the film, in concordance with recent reports.

  5. Electrostatic tuning of Kondo effect in a rare-earth-doped wide-band-gap oxide

    KAUST Repository

    Li, Yongfeng; Deng, Rui; Lin, Weinan; Tian, Yufeng; Peng, Haiyang; Yi, Jiabao; Yao, Bin; Wu, Tao

    2013-01-01

    As a long-lived theme in solid-state physics, the Kondo effect reflects the many-body physics involving the short-range Coulomb interactions between itinerant electrons and localized spins in metallic materials. Here we show that the Kondo effect is present in ZnO, a prototypical wide-band-gap oxide, doped with a rare-earth element (Gd). The localized 4f electrons of Gd ions do not produce remanent magnetism, but interact strongly with the host electrons, giving rise to a saturating resistance upturn and negative magnetoresistance at low temperatures. Furthermore, the Kondo temperature and resistance can be electrostatically modulated using electric-double-layer gating with liquid ionic electrolyte. Our experiments provide the experimental evidence of tunable Kondo effect in ZnO, underscoring the magnetic interactions between localized and itinerant electrons and the emergent transport behaviors in such doped wide-band-gap oxides.

  6. Light-gated single CdSe nanowire transistor: photocurrent saturation and band gap extraction

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Yang, E-mail: yangzh08@gmail.com; Chakraborty, Ritun; Kudera, Stefan; Krahne, Roman, E-mail: roman.krahne@iit.it [Istituto Italiano di Tecnologia, Nanochemistry department (Italy)

    2015-11-15

    CdSe nanowires are popular building blocks for many optoelectronic devices mainly owing to their direct band gap in the visible range of the spectrum. Here we investigate the optoelectronic properties of single CdSe nanowires fabricated by colloidal synthesis, in terms of their photocurrent–voltage characteristics and photoconductivity spectra recorded at 300 and 18 K. The photocurrent is identified as the secondary photocurrent, which gives rise to a photoconductive gain of ∼35. We observe a saturation of the photocurrent beyond a certain voltage bias that can be related to the finite drift velocity of electrons. From the photoconductivity spectra, we determine the band gap energy of the nanowires as ∼1.728 eV, and we resolve low-energy peaks that can be associated with sub-bandgap states.Graphical Abstract.

  7. Band gap tuning in transition metal oxides by site-specific substitution

    Science.gov (United States)

    Lee, Ho Nyung; Chisholm, Jr., Matthew F; Jellison, Jr., Gerald Earle; Singh, David J; Choi, Woo Seok

    2013-12-24

    A transition metal oxide insulator composition having a tuned band gap includes a transition metal oxide having a perovskite or a perovskite-like crystalline structure. The transition metal oxide includes at least one first element selected form the group of Bi, Ca, Ba, Sr, Li, Na, Mg, K, Pb, and Pr; and at least one second element selected from the group of Ti, Al, V, Cr, Mn, Fe, Co, Ni, Cu, Zr, Nb, Mo, Ru, Rh, Hf, Ta, W, Re, Os, Ir, and Pt. At least one correlated insulator is integrated into the crystalline structure, including REMO.sub.3, wherein RE is at least one Rare Earth element, and wherein M is at least one element selected from the group of Co, V, Cr, Ni, Mn, and Fe. The composition is characterized by a band gap of less of 4.5 eV.

  8. Effects of weak nonlinearity on dispersion relations and frequency band-gaps of periodic structures

    DEFF Research Database (Denmark)

    Sorokin, Vladislav; Thomsen, Jon Juel

    2015-01-01

    of these for nonlinear problems is impossible or cumbersome, since Floquet theory is applicable for linear systems only. Thus the nonlinear effects for periodic structures are not yet fully uncovered, while at the same time applica-tions may demand effects of nonlinearity on structural response to be accounted for....... The present work deals with analytically predicting dynamic responses for nonlinear continuous elastic periodic structures. Specifically, the effects of weak nonlinearity on the dispersion re-lation and frequency band-gaps of a periodic Bernoulli-Euler beam performing bending os-cillations are analyzed......The analysis of the behaviour of linear periodic structures can be traced back over 300 years, to Sir Isaac Newton, and still attracts much attention. An essential feature of periodic struc-tures is the presence of frequency band-gaps, i.e. frequency ranges in which waves cannot propagate...

  9. Contributions of oxygen vacancies and titanium interstitials to band-gap states of reduced titania

    Science.gov (United States)

    Li, Jingfeng; Lazzari, Rémi; Chenot, Stéphane; Jupille, Jacques

    2018-01-01

    The spectroscopic fingerprints of the point defects of titanium dioxide remain highly controversial. Seemingly indisputable experiments lead to conflicting conclusions in which oxygen vacancies and titanium interstitials are alternately referred to as the primary origin of the Ti 3 d band-gap states. We report on experiments performed by electron energy loss spectroscopy whose key is the direct annealing of only the very surface of rutile TiO2(110 ) crystals and the simultaneous measurement of its temperature via the Bose-Einstein loss/gain ratio. By surface preparations involving reactions with oxygen and water vapor, in particular, under electron irradiation, vacancy- and interstitial-related band-gap states are singled out. Off-specular measurements reveal that both types of defects contribute to a unique charge distribution that peaks in subsurface layers with a common dispersive behavior.

  10. Three-dimensional ordered particulate structures: Method to retrieve characteristics from photonic band gap data

    International Nuclear Information System (INIS)

    Miskevich, Alexander A.; Loiko, Valery A.

    2015-01-01

    A method to retrieve characteristics of ordered particulate structures, such as photonic crystals, is proposed. It is based on the solution of the inverse problem using data on the photonic band gap (PBG). The quasicrystalline approximation (QCA) of the theory of multiple scattering of waves and the transfer matrix method (TMM) are used. Retrieval of the refractive index of particles is demonstrated. Refractive indices of the artificial opal particles are estimated using the published experimental data. - Highlights: • A method to retrieve characteristics of photonic crystals is proposed. • The method is based on the inverse problem solution using the photonic band gap data. • Retrieval of the refractive index of photonic crystal particles is demonstrated. • Retrieval results show inhomogeneous distribution of synthetic opal particle pores

  11. Measurements of quasiparticle tunneling dynamics in a band-gap-engineered transmon qubit.

    Science.gov (United States)

    Sun, L; DiCarlo, L; Reed, M D; Catelani, G; Bishop, Lev S; Schuster, D I; Johnson, B R; Yang, Ge A; Frunzio, L; Glazman, L; Devoret, M H; Schoelkopf, R J

    2012-06-08

    We have engineered the band gap profile of transmon qubits by combining oxygen-doped Al for tunnel junction electrodes and clean Al as quasiparticle traps to investigate energy relaxation due to quasiparticle tunneling. The relaxation time T1 of the qubits is shown to be insensitive to this band gap engineering. Operating at relatively low-E(J)/E(C) makes the transmon transition frequency distinctly dependent on the charge parity, allowing us to detect the quasiparticles tunneling across the qubit junction. Quasiparticle kinetics have been studied by monitoring the frequency switching due to even-odd parity change in real time. It shows the switching time is faster than 10  μs, indicating quasiparticle-induced relaxation has to be reduced to achieve T1 much longer than 100  μs.

  12. Vibrational effects on surface energies and band gaps in hexagonal and cubic ice

    International Nuclear Information System (INIS)

    Engel, Edgar A.; Needs, Richard J.; Monserrat, Bartomeu

    2016-01-01

    Surface energies of hexagonal and cubic water ice are calculated using first-principles quantum mechanical methods, including an accurate description of anharmonic nuclear vibrations. We consider two proton-orderings of the hexagonal and cubic ice basal surfaces and three proton-orderings of hexagonal ice prism surfaces, finding that vibrations reduce the surface energies by more than 10%. We compare our vibrational densities of states to recent sum frequency generation absorption measurements and identify surface proton-orderings of experimental ice samples and the origins of characteristic absorption peaks. We also calculate zero point quantum vibrational corrections to the surface electronic band gaps, which range from −1.2 eV for the cubic ice basal surface up to −1.4 eV for the hexagonal ice prism surface. The vibrational corrections to the surface band gaps are up to 12% smaller than for bulk ice.

  13. Band-Gap Engineering in ZnO Thin Films: A Combined Experimental and Theoretical Study

    Science.gov (United States)

    Pawar, Vani; Jha, Pardeep K.; Panda, S. K.; Jha, Priyanka A.; Singh, Prabhakar

    2018-05-01

    Zinc oxide thin films are synthesized and characterized using x-ray diffraction, field-emission scanning electron microscopy, atomic force microscopy, and optical spectroscopy. Our results reveal that the structural, morphological, and optical properties are closely related to the stress of the sample provided that the texture of the film remains the same. The anomalous results are obtained once the texture is altered to a different orientation. We support this experimental observation by carrying out first-principles hybrid functional calculations for two different orientations of the sample and show that the effect of quantum confinement is much stronger for the (100) surface than the (001) surface of ZnO. Furthermore, our calculations provide a route to enhance the band gap of ZnO by more than 50% compared to the bulk band gap, opening up possibilities for wide-range industrial applications.

  14. Simultaneous large band gaps and localization of electromagnetic and elastic waves in defect-free quasicrystals.

    Science.gov (United States)

    Yu, Tianbao; Wang, Zhong; Liu, Wenxing; Wang, Tongbiao; Liu, Nianhua; Liao, Qinghua

    2016-04-18

    We report numerically large and complete photonic and phononic band gaps that simultaneously exist in eight-fold phoxonic quasicrystals (PhXQCs). PhXQCs can possess simultaneous photonic and phononic band gaps over a wide range of geometric parameters. Abundant localized modes can be achieved in defect-free PhXQCs for all photonic and phononic polarizations. These defect-free localized modes exhibit multiform spatial distributions and can confine simultaneously electromagnetic and elastic waves in a large area, thereby providing rich selectivity and enlarging the interaction space of optical and elastic waves. The simulated results based on finite element method show that quasiperiodic structures formed of both solid rods in air and holes in solid materials can simultaneously confine and tailor electromagnetic and elastic waves; these structures showed advantages over the periodic counterparts.

  15. Harnessing the bistable composite shells to design a tunable phononic band gap structure

    Science.gov (United States)

    Li, Yi; Xu, Yanlong

    2018-02-01

    By proposing a system composed of an array of bistable composite shells immersed in air, we develop a new class of periodic structure to control the propagation of sound. Through numerical investigation, we find that the acoustic band gap of this system can be switched on and off by triggering the snap through deformation of the bistable composite shells. The shape of cross section and filling fraction of unit cell can be altered by different number of bistable composite shells, and they have strong impact on the position and width of the band gap. The proposed concept paves the way of using the bistable structures to design a new class of metamaterials that can be enable to manipulate sound.

  16. Mechanical Properties of a Library of Low-Band-Gap Polymers

    DEFF Research Database (Denmark)

    Roth, Bérenger; Savagatrup, Suchol; de los Santos, Nathaniel V.

    2016-01-01

    The mechanical properties of low-band-gap polymers are important for the long-term survivability of roll to-roll processed organic electronic devices. Such devices, e.g., solar cells, displays, and thin-film transistors, must survive the rigors of roll-to-roll coating and also thermal...... of low-band-gap polymers to better understand the connection between molecular structures and mechanical properties in order to design conjugated polymers that permit mechanical robustness and even extreme deformability. While one of the principal conclusions of these experiments is that the structure...... of an isolated molecule only partially determines the mechanical properties another important codeterminant is the packing structure some general trends can be identified. (1) Fused rings tend to increase the modulus and decrease the ductility. (2) Branched side chains have the opposite effect. Despite...

  17. Optical band gap of ZnO thin films deposited by electron beam evaporation

    International Nuclear Information System (INIS)

    Nadeem, M. Y.; Ali, S. L.; Wasiq, M. F.; Rana, A. M.

    2006-01-01

    Optical band gap of ZnO thin films deposited by electron beam evaporation at evaporation rates ranging 5 As/sup -1/ to 15 As /sup -1/ and thickness ranging 1000A to 3000A is presented. Deposited films were annealed at 573K for one and half hour. The variations in the optical band gap were observed and showed decreasing behavior from 3.15 eV, 3.05 eV, from 3.18 eV to 3.10 eV and from 3.19 eV to 3.18 eV for films with respective thickness 1000A, 2000 A, 3000 A on increasing the evaporation rate from 5 As/sup-1/ to As/sup -1/ by keeping thickness constant. (author)

  18. Optical band gap study of a-Se and Se-Sb thin films

    International Nuclear Information System (INIS)

    Kaur, Ramandeep; Singh, Palwinder; Thakur, Anup

    2016-01-01

    Amorphous selenium (a-Se) and a-Se_9_5Sb_5 alloy were prepared using melt quenching technique. X-ray diffraction (XRD) pattern confirmed the amorphous nature of the prepared samples. Composition of the prepared samples has been determined using Energy dispersive X-ray fluorescence (EDXRF) technique. Differential thermal analysis (DTA) confirmed the glassy nature of the prepared samples. Thin films of the prepared samples were deposited on glass substrate using thermal evaporation method. Amorphous nature of the deposited films was confirmed using XRD. Optical properties of these films were obtained from the UV-VIS transmission spectra, at normal incidence, over 200-1100 nm spectral range. The optical absorption edge was described by using the model given by the Tauc. Optical band gap of the deposited films was calculated using Tauc plot. Optical characterization showed that average transmission and optical band gap decreased with the addition of antinomy.

  19. Room Temperature Direct Band Gap Emission from Ge p-i-n Heterojunction Photodiodes

    Directory of Open Access Journals (Sweden)

    E. Kasper

    2012-01-01

    Full Text Available Room temperature direct band gap emission is observed for Si-substrate-based Ge p-i-n heterojunction photodiode structures operated under forward bias. Comparisons of electroluminescence with photoluminescence spectra allow separating emission from intrinsic Ge (0.8 eV and highly doped Ge (0.73 eV. Electroluminescence stems from carrier injection into the intrinsic layer, whereas photoluminescence originates from the highly n-doped top layer because the exciting visible laser wavelength is strongly absorbed in Ge. High doping levels led to an apparent band gap narrowing from carrier-impurity interaction. The emission shifts to higher wavelengths with increasing current level which is explained by device heating. The heterostructure layer sequence and the light emitting device are similar to earlier presented photodetectors. This is an important aspect for monolithic integration of silicon microelectronics and silicon photonics.

  20. Intrinsic magnetism and spontaneous band gap opening in bilayer silicene and germanene.

    Science.gov (United States)

    Wang, Xinquan; Wu, Zhigang

    2017-01-18

    It has been long sought to create magnetism out of simple non-magnetic materials, such as silicon and germanium. Here we show that intrinsic magnetism exists in bilayer silicene and germanene with no need to cut, etch, or dope. Unlike bilayer graphene, strong covalent interlayer bonding formed in bilayer silicene and germanene breaks the original π-bonding network of each layer, leaving the unbonded electrons unpaired and localized to carry magnetic moments. These magnetic moments then couple ferromagnetically within each layer while antiferromagnetically across two layers, giving rise to an infinite magnetic sheet with structural integrity and magnetic homogeneity. Furthermore, this unique magnetic ordering results in fundamental band gaps of 0.55 eV and 0.32 eV for bilayer silicene and germanene, respectively. The integration of intrinsic magnetism and spontaneous band gap opening makes bilayer silicene and germanene attractive for future nanoelectronics as well as spin-based computation and data storage.

  1. Electrostatic tuning of Kondo effect in a rare-earth-doped wide-band-gap oxide

    KAUST Repository

    Li, Yongfeng

    2013-04-29

    As a long-lived theme in solid-state physics, the Kondo effect reflects the many-body physics involving the short-range Coulomb interactions between itinerant electrons and localized spins in metallic materials. Here we show that the Kondo effect is present in ZnO, a prototypical wide-band-gap oxide, doped with a rare-earth element (Gd). The localized 4f electrons of Gd ions do not produce remanent magnetism, but interact strongly with the host electrons, giving rise to a saturating resistance upturn and negative magnetoresistance at low temperatures. Furthermore, the Kondo temperature and resistance can be electrostatically modulated using electric-double-layer gating with liquid ionic electrolyte. Our experiments provide the experimental evidence of tunable Kondo effect in ZnO, underscoring the magnetic interactions between localized and itinerant electrons and the emergent transport behaviors in such doped wide-band-gap oxides.

  2. Study of sub band gap absorption of Sn doped CdSe thin films

    Energy Technology Data Exchange (ETDEWEB)

    Kaur, Jagdish; Rani, Mamta [Department of Physics, Panjab University, Chandigarh- 160014 (India); Tripathi, S. K., E-mail: surya@pu.ac.in [Centre of Advanced Study in Physics, Panjab University, Chandigarh- 160014 (India)

    2014-04-24

    The nanocrystalline thin films of Sn doped CdSe at different dopants concentration are prepared by thermal evaporation technique on glass substrate at room temperature. The effect of Sn doping on the optical properties of CdSe has been studied. A decrease in band gap value is observed with increase in Sn concentration. Constant photocurrent method (CPM) is used to study the absorption coefficient in the sub band gap region. Urbach energy has been obtained from CPM spectra which are found to increase with amount of Sn dopants. The refractive index data calculated from transmittance is used for the identification of oscillator strength and oscillator energy using single oscillator model which is found to be 7.7 and 2.12 eV, 6.7 and 2.5 eV for CdSe:Sn 1% and CdSe:Sn 5% respectively.

  3. First principles study of the electronic properties and band gap modulation of two-dimensional phosphorene monolayer: Effect of strain engineering

    Science.gov (United States)

    Phuc, Huynh V.; Hieu, Nguyen N.; Ilyasov, Victor V.; Phuong, Le T. T.; Nguyen, Chuong V.

    2018-06-01

    The effect of strain on the structural and electronic properties of monolayer phosphorene is studied by using first-principle calculations based on the density functional theory. The intra- and inter-bond length and bond angle for monolayer phosphorene is also evaluated. The intra- and inter-bond length and the bond angle for phosphorene show an opposite tendency under different directions of the applied strain. At the equilibrium state, monolayer phosphorene is a semiconductor with a direct band gap at the Γ-point of 0.91 eV. A direct-indirect band gap transition is found in monolayer phosphorene when both the compression and tensile strain are simultaneously applied along both zigzag and armchair directions. Under the applied compression strain, a semiconductor-metal transition for monolayer phosphorene is observed at -13% and -10% along armchair and zigzag direction, respectively. The direct-indirect and phase transition will largely constrain application of monolayer phosphorene to electronic and optical devices.

  4. Band gap tunning in BN-doped graphene systems with high carrier mobility

    KAUST Repository

    Kaloni, T. P.

    2014-02-17

    Using density functional theory, we present a comparative study of the electronic properties of BN-doped graphene monolayer, bilayer, trilayer, and multilayer systems. In addition, we address a superlattice of pristine and BN-doped graphene. Five doping levels between 12.5% and 75% are considered, for which we obtain band gaps from 0.02 eV to 2.43 eV. We demonstrate a low effective mass of the charge carriers.

  5. Three-dimensional ordered particulate structures: Method to retrieve characteristics from photonic band gap data

    Science.gov (United States)

    Miskevich, Alexander A.; Loiko, Valery A.

    2015-01-01

    A method to retrieve characteristics of ordered particulate structures, such as photonic crystals, is proposed. It is based on the solution of the inverse problem using data on the photonic band gap (PBG). The quasicrystalline approximation (QCA) of the theory of multiple scattering of waves and the transfer matrix method (TMM) are used. Retrieval of the refractive index of particles is demonstrated. Refractive indices of the artificial opal particles are estimated using the published experimental data.

  6. Optical band gap and magnetic properties of unstrained EuTiO3 films

    International Nuclear Information System (INIS)

    Lee, J. H.; Ke, X.; Schiffer, P.; Podraza, N. J.; Kourkoutis, L. Fitting; Fennie, C. J.; Muller, D. A.; Heeg, T.; Schlom, D. G.; Roeckerath, M.; Schubert, J.; Freeland, J. W.

    2009-01-01

    Phase-pure, stoichiometric, unstrained, epitaxial (001)-oriented EuTiO 3 thin films have been grown on (001) SrTiO 3 substrates by reactive molecular-beam epitaxy. Magnetization measurements show antiferromagnetic behavior with T N =5.5 K, similar to bulk EuTiO 3 . Spectroscopic ellipsometry measurements reveal that EuTiO 3 films have a direct optical band gap of 0.93±0.07 eV.

  7. Design of ultra compact polarization splitter based on complete photonic band gap

    Science.gov (United States)

    Sinha, R. K.; Nagpal, Yogita

    2005-11-01

    Certain select structures in photonic crystals (PhCs) exhibit complete photonic band gap i.e. a frequency region where the photonic band gaps for both polarizations (i.e. transverse electric and transverse magnetic modes) exist and overlap. One of the most fundamental applications of the photonic band gap structures is the design of photonic crystal waveguides, which can be made by inserting linear defects in the photonic crystal structures. By setting closely two parallel 2D PhC waveguides, a directional waveguide coupler can be designed, which can be used to design a polarization splitter. In this paper we design a polarization splitter in a photonic crystal structure composed of two dimensional honeycomb pattern of dielectric rods in air. This photonic crystal structure exhibits a complete photonic band gap that extends from λ = 1.49 μm to λ = 1.61 μm, where lambda is the wavelength in free space, providing a large bandwidth of 120 nm. A polarization splitter can be made by designing a polarization selective coupler. The coupling lengths at various wavelengths for both polarizations have been calculated using the Finite Difference Time Domain method. It has been shown that the coupling length, for TE polarization is much smaller as compared to that for the TM polarization. This principle is used to design a polarization splitter of length 32 μm at λ = 1.55 μm. Further, the spectral response of the extinction ratios for both polarizations in the two waveguides at propagation distance of 32 μm has been studied.

  8. Low-band gap copolymers containing thienothiadiazole units: Synthesis, optical, and electrochemical properties

    Czech Academy of Sciences Publication Activity Database

    Kmínek, Ivan; Výprachtický, Drahomír; Kříž, Jaroslav; Dybal, Jiří; Cimrová, Věra

    2010-01-01

    Roč. 48, č. 13 (2010), s. 2743-2756 ISSN 0887-624X R&D Projects: GA MŠk(CZ) 1M06031; GA AV ČR IAA4050409 Institutional research plan: CEZ:AV0Z40500505 Keywords : conjugated polymers * electrochemistry * low-band gap Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.894, year: 2010

  9. Thiophene-fused tetracene diimide with low band gap and ambipolar behavior

    KAUST Repository

    Ye, Qun

    2011-11-18

    The first tetracene diimide derivative fused with four thiophene rings, TT-TDI, was synthesized by an FeCl3 mediated oxidative cyclodehydrogenation reaction. TT-TDI exhibited a low band gap of 1.52 eV and amphoteric redox behavior. TT-TDI also showed a liquid crystalline property and ambipolar charge transport in thin film field-effect transistors. © 2011 American Chemical Society.

  10. Thiophene-fused tetracene diimide with low band gap and ambipolar behavior

    KAUST Repository

    Ye, Qun; Chang, Jingjing; Huang, Kuo-Wei; Chi, Chunyan

    2011-01-01

    The first tetracene diimide derivative fused with four thiophene rings, TT-TDI, was synthesized by an FeCl3 mediated oxidative cyclodehydrogenation reaction. TT-TDI exhibited a low band gap of 1.52 eV and amphoteric redox behavior. TT-TDI also showed a liquid crystalline property and ambipolar charge transport in thin film field-effect transistors. © 2011 American Chemical Society.

  11. Enhancement of Faraday rotation at photonic-band-gap edge in garnet-based magnetophotonic crystals

    International Nuclear Information System (INIS)

    Zhdanov, A.G.; Fedyanin, A.A.; Aktsipetrov, O.A.; Kobayashi, D.; Uchida, H.; Inoue, M.

    2006-01-01

    Spectral dependences of Faraday rotation angle in one-dimensional garnet-based magnetophotonic crystals are considered. The enhancement of Faraday angle is demonstrated at the photonic band gap (PBG) edge both theoretically and experimentally. It is shown to be associated with the optical field localization in the magnetic layers of the structure. The advantages of magnetophotonic crystals in comparison with traditional magnetic microcavities are discussed. The specially designed microcavity structures optimized for the Faraday effect enhancement at the PBG edge are suggested

  12. Optical band gap energy and ur bach tail of CdS:Pb2+ thin films

    Energy Technology Data Exchange (ETDEWEB)

    Chavez, M.; Juarez, H.; Pacio, M. [Universidad Autonoma de Puebla, Instituto de Ciencias, Centro de Investigacion en Dispositivos Semiconductores, Av. 14 Sur, Col. Jardines de San Manuel, Ciudad Universitaria, Puebla, Pue. (Mexico); Gutierrez, R.; Chaltel, L.; Zamora, M.; Portillo, O. [Universidad Autonoma de Puebla, Facultad de Ciencias Quimicas, Laboratorio de Materiales, Apdo. Postal 1067, 72001 Puebla, Pue. (Mexico); Mathew, X., E-mail: osporti@yahoo.mx [UNAM, Instituto de Energias Renovables, Temixco, Morelos (Mexico)

    2016-11-01

    Pb S-doped CdS nano materials were successfully synthesized using chemical bath. Transmittance measurements were used to estimate the optical band gap energy. Tailing in the band gap was observed and found to obey Ur bach rule. The diffraction X-ray show that the size of crystallites is in the ∼33 nm to 12 nm range. The peaks belonging to primary phase are identified at 2θ = 26.5 degrees Celsius and 2θ = 26.00 degrees Celsius corresponding to CdS and Pb S respectively. Thus, a shift in maximum intensity peak from 2θ = 26.4 to 28.2 degrees Celsius is clear indication of possible transformation of cubic to hexagonal phase. Also peaks at 2θ = 13.57, 15.9 degrees Celsius correspond to lead perchlorate thiourea. The effects on films thickness and substrate doping on the band gap energy and the width on tail were investigated. Increasing doping give rise to a shift in optical absorption edge ∼0.4 eV. (Author)

  13. Absolute photonic band gap in 2D honeycomb annular photonic crystals

    International Nuclear Information System (INIS)

    Liu, Dan; Gao, Yihua; Tong, Aihong; Hu, Sen

    2015-01-01

    Highlights: • A two-dimensional honeycomb annular photonic crystal (PC) is proposed. • The absolute photonic band gap (PBG) is studied. • Annular PCs show larger PBGs than usual air-hole PCs for high refractive index. • Annular PCs with anisotropic rods show large PBGs for low refractive index. • There exist optimal parameters to open largest band gaps. - Abstract: Using the plane wave expansion method, we investigate the effects of structural parameters on absolute photonic band gap (PBG) in two-dimensional honeycomb annular photonic crystals (PCs). The results reveal that the annular PCs possess absolute PBGs that are larger than those of the conventional air-hole PCs only when the refractive index of the material from which the PC is made is equal to 4.5 or larger. If the refractive index is smaller than 4.5, utilization of anisotropic inner rods in honeycomb annular PCs can lead to the formation of larger PBGs. The optimal structural parameters that yield the largest absolute PBGs are obtained

  14. Band-gap tunable dielectric elastomer filter for low frequency noise

    Science.gov (United States)

    Jia, Kun; Wang, Mian; Lu, Tongqing; Zhang, Jinhua; Wang, Tiejun

    2016-05-01

    In the last decades, diverse materials and technologies for sound insulation have been widely applied in engineering. However, suppressing the noise radiation at low frequency still remains a challenge. In this work, a novel membrane-type smart filter, consisting of a pre-stretched dielectric elastomer membrane with two compliant electrodes coated on the both sides, is presented to control the low frequency noise. Since the stiffness of membrane dominates its acoustic properties, sound transmission band-gap of the membrane filter can be tuned by adjusting the voltage applied to the membrane. The impedance tube experiments have been carried out to measure the sound transmission loss (STL) of the filters with different electrodes, membrane thickness and pre-stretch conditions. The experimental results show that the center frequency of sound transmission band-gap mainly depends on the stress in the dielectric elastomer, and a large band-gap shift (more than 60 Hz) can be achieved by tuning the voltage applied to the 85 mm diameter VHB4910 specimen with pre-stretch {λ }0=3. Based on the experimental results and the assumption that applied electric field is independent of the membrane behavior, 3D finite element analysis has also been conducted to calculate the membrane stress variation. The sound filter proposed herein may provide a promising facility to control low frequency noise source with tonal characteristics.

  15. Joint density of states of wide-band-gap materials by electron energy loss spectroscopy

    International Nuclear Information System (INIS)

    Fan, X.D.; Peng, J.L.; Bursill, L.A.

    1998-01-01

    Kramers-Kronig analysis for parallel electron energy loss spectroscopy (PEELS) data is developed as a software package. When used with a JEOL 4000EX high-resolution transmission electron microscope (HRTEM) operating at 100 keV this allows us to obtain the dielectric function of relatively wide band gap materials with an energy resolution of approx 1.4 eV. The imaginary part of the dielectric function allows the magnitude of the band gap to be determined as well as the joint-density-of-states function. Routines for obtaining three variations of the joint-density of states function, which may be used to predict the optical and dielectric response for angle-resolved or angle-integration scattering geometries are also described. Applications are presented for diamond, aluminum nitride (AlN), quartz (SiO 2 ) and sapphire (Al 2 O 3 ). The results are compared with values of the band gap and density of states results for these materials obtained with other techniques. (authors)

  16. Dispersion Corrected Structural Properties and Quasiparticle Band Gaps of Several Organic Energetic Solids.

    Science.gov (United States)

    Appalakondaiah, S; Vaitheeswaran, G; Lebègue, S

    2015-06-18

    We have performed ab initio calculations for a series of energetic solids to explore their structural and electronic properties. To evaluate the ground state volume of these molecular solids, different dispersion correction methods were accounted in DFT, namely the Tkatchenko-Scheffler method (with and without self-consistent screening), Grimme's methods (D2, D3(BJ)), and the vdW-DF method. Our results reveal that dispersion correction methods are essential in understanding these complex structures with van der Waals interactions and hydrogen bonding. The calculated ground state volumes and bulk moduli show that the performance of each method is not unique, and therefore a careful examination is mandatory for interpreting theoretical predictions. This work also emphasizes the importance of quasiparticle calculations in predicting the band gap, which is obtained here with the GW approximation. We find that the obtained band gaps are ranging from 4 to 7 eV for the different compounds, indicating their insulating nature. In addition, we show the essential role of quasiparticle band structure calculations to correlate the gap with the energetic properties.

  17. Surface origin and control of resonance Raman scattering and surface band gap in indium nitride

    International Nuclear Information System (INIS)

    Alarcón-Lladó, Esther; Brazzini, Tommaso; Ager, Joel W

    2016-01-01

    Resonance Raman scattering measurements were performed on indium nitride thin films under conditions where the surface electron concentration was controlled by an electrolyte gate. As the surface condition is tuned from electron depletion to accumulation, the spectral feature at the expected position of the ( E 1 , A 1 ) longitudinal optical (LO) near 590 cm −1 shifts to lower frequency. The shift is reversibly controlled with the applied gate potential, which clearly demonstrates the surface origin of this feature. The result is interpreted within the framework of a Martin double resonance, where the surface functions as a planar defect, allowing the scattering of long wavevector phonons. The allowed wavevector range, and hence the frequency, is modulated by the electron accumulation due to band gap narrowing. A surface band gap reduction of over 500 meV is estimated for the conditions of maximum electron accumulation. Under conditions of electron depletion, the full InN bandgap ( E g   =  0.65 eV) is expected at the surface. The drastic change in the surface band gap is expected to influence the transport properties of devices which utilize the surface electron accumulation layer. (paper)

  18. Surface origin and control of resonance Raman scattering and surface band gap in indium nitride

    Science.gov (United States)

    Alarcón-Lladó, Esther; Brazzini, Tommaso; Ager, Joel W.

    2016-06-01

    Resonance Raman scattering measurements were performed on indium nitride thin films under conditions where the surface electron concentration was controlled by an electrolyte gate. As the surface condition is tuned from electron depletion to accumulation, the spectral feature at the expected position of the (E 1, A 1) longitudinal optical (LO) near 590 cm-1 shifts to lower frequency. The shift is reversibly controlled with the applied gate potential, which clearly demonstrates the surface origin of this feature. The result is interpreted within the framework of a Martin double resonance, where the surface functions as a planar defect, allowing the scattering of long wavevector phonons. The allowed wavevector range, and hence the frequency, is modulated by the electron accumulation due to band gap narrowing. A surface band gap reduction of over 500 meV is estimated for the conditions of maximum electron accumulation. Under conditions of electron depletion, the full InN bandgap (E g  =  0.65 eV) is expected at the surface. The drastic change in the surface band gap is expected to influence the transport properties of devices which utilize the surface electron accumulation layer.

  19. Electrical transport and optical band gap of NiFe2Ox thin films

    Science.gov (United States)

    Bougiatioti, Panagiota; Manos, Orestis; Klewe, Christoph; Meier, Daniel; Teichert, Niclas; Schmalhorst, Jan-Michael; Kuschel, Timo; Reiss, Günter

    2017-12-01

    We fabricated NiFe2Ox thin films on MgAl2O4(001) by reactive dc magnetron co-sputtering varying the oxygen partial pressure. The fabrication of a material with a variable oxygen deficiency leads to controllable electrical and optical properties which are beneficial for the investigations of the transport phenomena and could, therefore, promote the use of such materials in spintronic and spin caloritronic applications. We used several characterization techniques to investigate the film properties, focusing on their structural, magnetic, electrical, and optical properties. From the electrical resistivity, we obtained the conduction mechanisms that govern the systems in the high and low temperature regimes. We further extracted low thermal activation energies which unveil extrinsic transport mechanisms. The thermal activation energy decreases in the less oxidized samples revealing the pronounced contribution of a large amount of electronic states localized in the band gap to the electrical conductivity. The Hall coefficient is negative and decreases with increasing conductivity as expected for n-type conduction, while the Hall- and the drift mobilities show a large difference. The optical band gaps were determined via ultraviolet-visible spectroscopy. They follow a similar trend as the thermal activation energies, with lower band gap values in the less oxidized samples.

  20. Band gap engineering of hydrogenated amorphous carbon thin films for solar cell application

    Science.gov (United States)

    Dwivedi, Neeraj; Kumar, Sushil; Dayal, Saurabh; Rauthan, C. M. S.; Panwar, O. S.; Malik, Hitendra K.

    2012-10-01

    In this work, self bias variation, nitrogen introduction and oxygen plasma (OP) treatment approaches have been used for tailoring the band gap of hydrogenated amorphous carbon (a-C:H) thin films. The band gap of a-C:H and modified a- C:H films is varied in the range from 1.25 eV to 3.45 eV, which is found to be nearly equal to the full solar spectrum (1 eV- 3.5 eV). Hence, such a-C:H and modified a-C:H films are found to be potential candidate for the development of full spectrum solar cells. Besides this, computer aided simulation with considering variable band gap a-C:H and modified a- C:H films as window layer for amorphous silicon p-i-n solar cells is also performed by AFORS-HET software and maximum efficiency as ~14 % is realized. Since a-C:H is hard material, hence a-C:H and modified a-C:H films as window layer may avoid the use of additional hard and protective coating particularly in n-i-p configuration.

  1. Room Temperature Optical Constants and Band Gap Evolution of Phase Pure M1-VO2 Thin Films Deposited at Different Oxygen Partial Pressures by Reactive Magnetron Sputtering

    Directory of Open Access Journals (Sweden)

    Meng Jiang

    2014-01-01

    Full Text Available Spectroscopic ellipsometry study was employed for phase pure VO2(M1 thin films grown at different oxygen partial pressures by reactive magnetron sputtering. The optical constants of the VO2(M1 thin films have been determined in a photon energy range between 0.73 and 5.05 eV. The near-infrared extinction coefficient and optical conductivity of VO2(M1 thin films rapidly increase with decreasing O2-Ar ratios. Moreover, two electronic transitions can be uniquely assigned. The energy gaps correlated with absorption edge (E1 at varied O2-Ar ratios are almost the same (~2.0 eV; consequently, the absorption edge is not significantly changed. However, the optical band gap corresponding to semiconductor-to-metal phase transition (E2 decreases from 0.53 to 0.18 eV with decreasing O2-Ar ratios.

  2. Metal-induced gap states in ferroelectric capacitors and its relationship with complex band structures

    Science.gov (United States)

    Junquera, Javier; Aguado-Puente, Pablo

    2013-03-01

    At metal-isulator interfaces, the metallic wave functions with an energy eigenvalue within the band gap decay exponentially inside the dielectric (metal-induced gap states, MIGS). These MIGS can be actually regarded as Bloch functions with an associated complex wave vector. Usually only real values of the wave vectors are discussed in text books, since infinite periodicity is assumed and, in that situation, wave functions growing exponentially in any direction would not be physically valid. However, localized wave functions with an exponential decay are indeed perfectly valid solution of the Schrodinger equation in the presence of defects, surfaces or interfaces. For this reason, properties of MIGS have been typically discussed in terms of the complex band structure of bulk materials. The probable dependence on the interface particulars has been rarely taken into account explicitly due to the difficulties to include them into the model or simulations. We aim to characterize from first-principles simulations the MIGS in realistic ferroelectric capacitors and their connection with the complex band structure of the ferroelectric material. We emphasize the influence of the real interface beyond the complex band structure of bulk materials. Financial support provided by MICINN Grant FIS2009-12721-C04-02, and by the European Union Grant No. CP-FP 228989-2 ``OxIDes''. Computer resources provided by the RES.

  3. Viscoelastic effect on acoustic band gaps in polymer-fluid composites

    International Nuclear Information System (INIS)

    Merheb, B; Deymier, P A; Muralidharan, K; Bucay, J; Jain, M; Aloshyna-Lesuffleur, M; Mohanty, S; Berker, A; Greger, R W

    2009-01-01

    In this paper, we present a theoretical analysis of the propagation of acoustic waves through elastic and viscoelastic two-dimensional phononic crystal structures. Numerical calculations of transmission spectra are conducted by extending the finite-difference-time-domain method to account for linear viscoelastic materials with time-dependent moduli. We study a phononic crystal constituted of a square array of cylindrical air inclusions in a solid viscoelastic matrix. The elastic properties of the solid are those of a silicone rubber. This system exhibits very wide band gaps in its transmission spectrum that extend to frequencies in the audible range of the spectrum. These gaps are characteristic of fluid matrix/air inclusion systems and result from the very large contrast between the longitudinal and transverse speeds of sound in rubber. By treating the matrix as a viscoelastic medium within the standard linear solid (SLS) model, we demonstrate that viscoelasticity impacts the transmission properties of the rubber/air phononic crystal not only by attenuating the transmitted acoustic waves but also by shifting the passing bands frequencies toward lower values. The ranges of frequencies exhibiting attenuation or frequency shift are determined by the value of the relaxation time in the SLS model. We show that viscoelasticity can be used to decrease the frequency of pass bands (and consequently stop bands) in viscoelastic/air phononic crystals

  4. Controllable Absorption and Dispersion Properties of an RF-driven Five-Level Atom in a Double-Band Photonic-Band-Gap Material

    International Nuclear Information System (INIS)

    Ding Chunling; Li Jiahua; Yang Xiaoxue

    2011-01-01

    The probe absorption-dispersion spectra of a radio-frequency (RF)-driven five-level atom embedded in a photonic crystal are investigated by considering the isotropic double-band photonic-band-gap (PBG) reservoir. In the model used, the two transitions are, respectively, coupled by the upper and lower bands in such a PBG material, thus leading to some curious phenomena. Numerical simulations are performed for the optical spectra. It is found that when one transition frequency is inside the band gap and the other is outside the gap, there emerge three peaks in the absorption spectra. However, for the case that two transition frequencies lie inside or outside the band gap, the spectra display four absorption profiles. Especially, there appear two sharp peaks in the spectra when both transition frequencies exist inside the band gap. The influences of the intensity and frequency of the RF-driven field on the absorptive and dispersive response are analyzed under different band-edge positions. It is found that a transparency window appears in the absorption spectra and is accompanied by a very steep variation of the dispersion profile by adjusting system parameters. These results show that the absorption-dispersion properties of the system depend strongly on the RF-induced quantum interference and the density of states (DOS) of the PBG reservoir. (electromagnetism, optics, acoustics, heat transfer, classical mechanics, and fluid dynamics)

  5. Energy Band Gap Dependence of Valley Polarization of the Hexagonal Lattice

    Science.gov (United States)

    Ghalamkari, Kazu; Tatsumi, Yuki; Saito, Riichiro

    2018-02-01

    The origin of valley polarization of the hexagonal lattice is analytically discussed by tight binding method as a function of energy band gap. When the energy gap decreases to zero, the intensity of optical absorption becomes sharp as a function of k near the K (or K') point in the hexagonal Brillouin zone, while the peak intensity at the K (or K') point keeps constant with decreasing the energy gap. When the dipole vector as a function of k can have both real and imaginary parts that are perpendicular to each other in the k space, the valley polarization occurs. When the dipole vector has only real values by selecting a proper phase of wave functions, the valley polarization does not occur. The degree of the valley polarization may show a discrete change that can be relaxed to a continuous change of the degree of valley polarization when we consider the life time of photo-excited carrier.

  6. Tunable band gaps in acoustic metamaterials with periodic arrays of resonant shunted piezos

    International Nuclear Information System (INIS)

    Chen Sheng-Bing; Wen Ji-Hong; Wang Gang; Wen Xi-Sen

    2013-01-01

    Periodic arrays of resonant shunted piezoelectric patches are employed to control the wave propagation in a two-dimensional (2D) acoustic metamaterial. The performance is characterized by the finite element method. More importantly, we propose an approach to solving the conventional issue of the nonlinear eigenvalue problem, and give a convenient solution to the dispersion properties of 2D metamaterials with periodic arrays of resonant shunts in this article. Based on this modeling method, the dispersion relations of a 2D metamaterial with periodic arrays of resonant shunted piezos are calculated. The results show that the internal resonances of the shunting system split the dispersion curves, thereby forming a locally resonant band gap. However, unlike the conventional locally resonant gap, the vibrations in this locally resonant gap are unable to be completely localized in oscillators consisting of shunting inductors and piezo-patches

  7. Effect of band gap narrowing on GaAs tunnel diode I-V characteristics

    Energy Technology Data Exchange (ETDEWEB)

    Lebib, A.; Hannanchi, R. [Laboratoire d' énergie et de matériaux, LabEM-LR11ES34-Université de sousse (Tunisia); Beji, L., E-mail: lotbej_fr@yahoo.fr [Laboratoire d' énergie et de matériaux, LabEM-LR11ES34-Université de sousse (Tunisia); EL Jani, B. [Unité de Recherche sur les Hétéro-Epitaxies et Applications, Faculté des Sciences, Université de Monastir, 5019 Monastir (Tunisia)

    2016-12-01

    We report on experimental and theoretical study of current-voltage characteristics of C/Si-doped GaAs tunnel diode. For the investigation of the experimental data, we take into account the band-gap narrowing (BGN) effect due to heavily-doped sides of the tunnel diode. The BGN of the n- and p-sides of tunnel diode was measured by photoluminescence spectroscopy. The comparison between theoretical results and experimental data reveals that BGN effect enhances tunneling currents and hence should be considered to identify more accurately the different transport mechanisms in the junction. For C/Si-doped GaAs tunnel diode, we found that direct tunneling is the dominant transport mechanism at low voltages. At higher voltages, this mechanism is replaced by the rate-controlling tunneling via gap states in the forbidden gap.

  8. Hubbard U calculations for gap states in dilute magnetic semiconductors.

    Science.gov (United States)

    Fukushima, T; Katayama-Yoshida, H; Sato, K; Bihlmayer, G; Mavropoulos, P; Bauer, D S G; Zeller, R; Dederichs, P H

    2014-07-09

    On the basis of constrained density functional theory, we present ab initio calculations for the Hubbard U parameter of transition metal impurities in dilute magnetic semiconductors, choosing Mn in GaN as an example. The calculations are performed by two methods: (i) the Korringa-Kohn-Rostoker (KKR) Green function method for a single Mn impurity in GaN and (ii) the full-potential linearized augmented plane-wave (FLAPW) method for a large supercell of GaN with a single Mn impurity in each cell. By changing the occupancy of the majority t2 gap state of Mn, we determine the U parameter either from the total energy differences E(N + 1) and E(N - 1) of the (N ± 1)-electron excited states with respect to the ground state energy E(N), or by using the single-particle energies for n(0) ± 1/2 occupancies around the charge-neutral occupancy n0 (Janak's transition state model). The two methods give nearly identical results. Moreover the values calculated by the supercell method agree quite well with the Green function values. We point out an important difference between the 'global' U parameter calculated using Janak's theorem and the 'local' U of the Hubbard model.

  9. Covalent bonding and band-gap formation in ternary transition-metal di-aluminides: Al4MnCo and related compounds

    International Nuclear Information System (INIS)

    Krajci, M.; Hafner, J.

    2002-01-01

    In this paper we extend our previous study of the electronic structure of and bonding mechanism in transition-metal (TM) di-aluminides to ternary systems. We have studied the character of the bonding in Al 4 MnCo and related TM di-aluminides in the C11 b (MoSi 2 ) and C54 (TiSi 2 ) crystal structures. A peculiar feature of the electronic structure of these TM di-aluminides is the existence of a semiconducting gap at the Fermi level. In our previous work we predicted a gap in Al 2 TM compounds where the TM atoms have eight valence electrons. Here we demonstrate that the semiconducting gap does not disappear if the TM sites are occupied by two different TMs, provided that the electron-per-atom ratio is conserved. Such a replacement substantially increases the class of possibly semiconducting TM di-aluminides. Substitution for 3d TMs of 4d or 5d TMs enhances the width of the gap. From the analysis of the charge density distribution and the crystal orbital overlap population, we conclude that the bonding between atoms has dominantly covalent character. This is confirmed not only by the enhanced charge density halfway between atoms, but also by the clear bonding-antibonding splitting of the electronic states. If the gaps between split states that correspond to all bonding configurations in the crystal have a common overlap at the Fermi level, the intermetallic compound becomes a semiconductor. However, the results of the total-energy calculations suggest that the existence of a band gap does not necessarily imply a stable structure. Strong covalent bonds can exist also in Al-TM structures where no band gap is observed. (author)

  10. Correlation between electronic structure and energy band in Eu-doped CuInTe2 semiconductor compound with chalcopyrite structure

    Institute of Scientific and Technical Information of China (English)

    Tai Wang; Yong-Quan Guo; Shuai Li

    2017-01-01

    The Eu-doped Cu(In,Eu)Te2 semiconductors with chalcopyrite structures are promising materials for their applications in the absorption layer for thin-film solar cells due to their wider band-gaps and better optical properties than those of CulnTe2.In this paper,the Eu-doped CulnTe2 (Culn1-xEuxTe2,x =0,0.1,0.2,0.3) are studied systemically based on the empirical electron theory (EET).The studies cover crystal structures,bonding regularities,cohesive energies,energy levels,and valence electron structures.The theoretical values fit the experimental results very well.The physical mechanism of a broadened band-gap induced by Eu doping into CuInTe2 is the transitions between different hybridization energy levels induced by electron hopping between s and d orbitals and the transformations from the lattice electrons to valence electrons for Cu and In ions.The research results reveal that the photovoltaic effect induces the increase of lattice electrons of In and causes the electric resistivity to decrease.The Eu doping into CuInTe2 mainly influences the transition between different hybridization energy levels for Cu atoms,which shows that the 3d electron numbers of Cu atoms change before and after Eu doping.In single phase CuIn1-xEuxTe2,the number of valence electrons changes regularly with increasing Eu content,and the calculated band gap Eg also increases,which implies that the optical properties of Eu-doped CuIn1-xEuxTe2 are improved.

  11. A Comparison of the Valence Band Structure of Bulk and Epitaxial GeTe-based Diluted Magnetic Semiconductors

    International Nuclear Information System (INIS)

    Pietrzyk, M.A.; Kowalski, B.J.; Orlowski, B.A.; Knoff, W.; Story, T.; Dobrowolski, W.; Slynko, V.E.; Slynko, E.I.; Johnson, R.L.

    2010-01-01

    In this work we present a comparison of the experimental results, which have been obtained by the resonant photoelectron spectroscopy for a set of selected diluted magnetic semiconductors based on GeTe, doped with manganese. The photoemission spectra are acquired for the photon energy range of 40-60 eV, corresponding to the Mn 3p → 3d resonances. The spectral features related to Mn 3d states are revealed in the emission from the valence band. The Mn 3d states contribution manifests itself in the whole valence band with a maximum at the binding energy of 3.8 eV. (authors)

  12. Temperature effects on the band gaps of Lamb waves in a one-dimensional phononic-crystal plate (L).

    Science.gov (United States)

    Cheng, Y; Liu, X J; Wu, D J

    2011-03-01

    This study investigates the temperature-tuned band gaps of Lamb waves in a one-dimensional phononic-crystal plate, which is formed by alternating strips of ferroelectric ceramic Ba(0.7)Sr(0.3)TiO(3) and epoxy. The sensitive and continuous temperature-tunability of Lamb wave band gaps is demonstrated using the analyses of the band structures and the transmission spectra. The width and position of Lamb wave band gaps shift prominently with variation of temperature in the range of 26 °C-50 °C. For example, the width of the second band gap increases from 0.066 to 0.111 MHz as the temperature is increased from 26 °C to 50 °C. The strong shift promises that the structure could be suitable for temperature-tuned multi-frequency Lamb wave filters. © 2011 Acoustical Society of America

  13. Efficient photocatalytic degradation of perfluorooctanoic acid by a wide band gap p-block metal oxyhydroxide InOOH

    Science.gov (United States)

    Xu, Jingjing; Wu, Miaomiao; Yang, Jingwen; Wang, Zhengmei; Chen, Mindong; Teng, Fei

    2017-09-01

    In this work, we prepared a new wide band gap semiconductor, p-block metal oxyhydroxide InOOH, which exhibits efficient activity for perfluorooctanoic acid (PFOA) degradation under mild conditions and UV light irradiation. The apparent rate constant for PFOA degradation by InOOH is 27.6 times higher than that for P25 titania. Results show that ionized PFOA (C7F15COO-) can be adsorbed much more efficiently on the surface of InOOH than P25. Then, the adsorbed C7F15COO- can be decomposed directly by photo-generated holes to form C7F15COOrad radicals. This process is the key step for the photocalytic degradation of PFOA. Major degradation intermediates, fluoride ions and perfluorinated carboxylic acids (PFCAs) with shorter chain lengths were detected during PFOA degradation. A possible pathway for photocatalytic degradation of PFOA is proposed based on the experimental results. Therefore, this studies indicates a potential new material and method for the efficient treatment of PFCA pollutants under mild conditions.

  14. Terahertz plasmonics with semiconductor surfaces and antennas

    NARCIS (Netherlands)

    Gómez Rivas, J.; Berrier, A.

    2009-01-01

    Semiconductors have a Drude-like behavior at terahertz (THz) frequencies similar to metals at optical frequencies. Narrow band gap semiconductors have a dielectric constant with a negative real component and a relatively small imaginary component. This permittivity is characteristic of noble metals

  15. Photonic band gap properties of one-dimensional Thue-Morse all-dielectric photonic quasicrystal

    Science.gov (United States)

    Yue, Chenxi; Tan, Wei; Liu, Jianjun

    2018-05-01

    In this paper, the photonic band gap (PBG) properties of one-dimensional (1D) Thue-Morse photonic quasicrystal (PQC) S4 structure are theoretically investigated by using transfer matrix method in Bragg condition. The effects of the center wavelength, relative permittivity and incident angle on PBG properties are elaborately analyzed. Numerical results reveal that, in the case of normal incidence, the symmetry and periodicity properties of the photonic band structure are presented. As the center wavelength increases, the PBG center frequency and PBG width decrease while the photonic band structure is always symmetrical about the central frequency and the photonic band structure repeats periodically in the expanding observation frequency range. With the decrease of relative permittivity contrast, the PBG width and the relative PBG width gradually decreases until PBG disappears while the symmetry of the photonic band structure always exists. In the case of oblique incidence, as the incident angle increases, multiple narrow PBGs gradually merge into a wide PBG for the TE mode while for the TM mode, the number of PBG continuously decreases and eventually disappears, i.e., multiple narrow PBGs become a wide passband for the TM mode. The research results will provide a reference for the choice of the material, the incident angle for the PBG properties and its applications of 1D Thue-Morse PQC.

  16. Valence Band Structure of InAs1-xBix and InSb1-xBix Alloy Semiconductors Calculated Using Valence Band Anticrossing Model

    Directory of Open Access Journals (Sweden)

    D. P. Samajdar

    2014-01-01

    Full Text Available The valence band anticrossing model has been used to calculate the heavy/light hole and spin-orbit split-off energies in InAs1-xBix and InSb1-xBix alloy systems. It is found that both the heavy/light hole, and spin-orbit split E+ levels move upwards in energy with an increase in Bi content in the alloy, whereas the split E− energy for the holes shows a reverse trend. The model is also used to calculate the reduction of band gap energy with an increase in Bi mole fraction. The calculated values of band gap variation agree well with the available experimental data.

  17. Controllable Synthesis of Band Gap-Tunable and Monolayer Transition Metal Dichalcogenide Alloys

    Directory of Open Access Journals (Sweden)

    Sheng-Han eSu

    2014-07-01

    Full Text Available The electronic and optical properties of transition metal dichalcogenide (TMD materials are directly governed by their energy gap; thus, the band gap engineering has become an important topic recently. Theoretical and some experimental results have indicated that these monolayer TMD alloys exhibit direct-gap properties and remain stable at room temperature, making them attractive for optoelectronic applications. Here we systematically compared the two approaches of forming MoS2xSe2(1-x monolayer alloys: selenization of MoS2 and sulfurization of MoSe2. The optical energy gap of as-grown CVD MoS2 can be continuously modulated from 1.86 eV (667 nm to 1.57 eV (790 nm controllable by the reaction temperature. Spectroscopic and microscopic evidences show that the Mo-S bonds can be replaced by the Mo-Se bonds in a random and homogeneous manner. By contrast, the replacement of Mo-Se by Mo-S does not randomly occur in the MoSe2 lattice, where the reaction preferentially occurs along the crystalline orientation of MoSe2 and thus the MoSe2/MoS2 biphases are easily observed in the alloys, which makes the optical band gap of these alloys distinctly different. Therefore, the selenization of metal disulfide is preferred and the proposed synthetic strategy opens up a simple route to control the atomic structure as well as optical properties of monolayer TMD alloys.

  18. Semiconductor statistics

    CERN Document Server

    Blakemore, J S

    1987-01-01

    In-depth exploration of the implications of carrier populations and Fermi energies examines distribution of electrons in energy bands and impurity levels of semiconductors. Also: kinetics of semiconductors containing excess carriers, particularly in terms of trapping, excitation, and recombination.

  19. In-clustering induced anomalousbehavior of band gap in InAlN and InGaN

    DEFF Research Database (Denmark)

    Gorczyca, I.; Suski, T.; Christensen, Niels Egede

    2010-01-01

    Electronic band structure calculations of In containing ternary nitride alloys are presented showing a strong modification of the band gap, EG and its pressure coefficient, dEG/dp, as a function of In-content. Two different arrangements of In atoms are considered: uniform and clustered. It is shown...... that Indium clustering is the additional, large factor leading to the unusual bowings of the band gaps and their pressure coefficients. The theoretical results are compared with experimental data on variations of EG with In content. In the analysis of observed phenomena we point out the particular role...... of the uppermost valence band....

  20. Non-Dirac Chern insulators with large band gaps and spin-polarized edge states.

    Science.gov (United States)

    Xue, Y; Zhang, J Y; Zhao, B; Wei, X Y; Yang, Z Q

    2018-05-10

    Based on first-principles calculations and k·p models, we demonstrate that PbC/MnSe heterostructures are a non-Dirac type of Chern insulator with very large band gaps (244 meV) and exotically half-metallic edge states, providing the possibilities of realizing very robust, completely spin polarized, and dissipationless spintronic devices from the heterostructures. The achieved extraordinarily large nontrivial band gap can be ascribed to the contribution of the non-Dirac type electrons (composed of px and py) and the very strong atomic spin-orbit coupling (SOC) interaction of the heavy Pb element in the system. Surprisingly, the band structures are found to be sensitive to the different exchange and correlation functionals adopted in the first-principles calculations. Chern insulators with various mechanisms are acquired from them. These discoveries show that the predicted nontrivial topology in PbC/MnSe heterostructures is robust and can be observed in experiments at high temperatures. The system has great potential to have attractive applications in future spintronics.