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Sample records for band gap micro-cavities

  1. Photonic band gap materials

    SciTech Connect

    Soukoulis, C.M. |

    1993-12-31

    An overview of the theoretical and experimental efforts in obtaining a photonic band gap, a frequency band in three-dimensional dielectric structures in which electromagnetic waves are forbidden, is presented.

  2. Photonic band gap materials

    NASA Astrophysics Data System (ADS)

    Cassagne, D.

    Photonic band gap materials Photonic band gap materials are periodic dielectric structures that control the propagation of electromagnetic waves. We describe the plane wave method, which allows to calculate the band structures of photonic crystals. By symmetry analysis and a perturbative approach, we predict the appearance of the low energy photonic band gaps of hexagonal structures. We propose new two-dimensional structures called graphite and boron nitride. Using a transfer matrix method, we calculate the transmission of the graphite structure and we show the crucial role of the coupling with external modes. We study the appearance of allowed modes in the photonic band gap by the introduction of localized defects in the periodicity. Finally, we discuss the properties of opals formed by self-organized silica microspheres, which are very promising for the fabrication of three-dimensional photonic crystals. Les matériaux à bandes interdites photoniques sont des structures diélectriques périodiques qui contrôlent la propagation des ondes électromagnétiques. Nous décrivons la méthode des ondes planes qui permet de calculer les structures de bandes des cristaux photoniques. Par une analyse de la symétrie et une approche perturbative, nous précisons les conditions d'existence des bandes interdites de basse énergie. Nous proposons de nouvelles structures bidimensionnelles appelées graphite et nitrure de bore. Grâce à une méthode de matrices de transfert, nous calculons la transmission de la structure graphite et nous mettons en évidence le rôle fondamental du couplage avec les modes extérieurs. Nous étudions l'apparition de modes permis dans la bande interdite grâce à l'introduction de défauts dans la périodicité. Enfin, nous discutons les propriétés des opales constituées de micro-billes de silice auto-organisées, qui sont très prometteuses pour la fabrication de cristaux photoniques tridimensionnels.

  3. Investigation on spectral response of micro-cavity structure by symmetrical tapered fiber tips

    NASA Astrophysics Data System (ADS)

    Liu, Yan; Li, Yang; Yan, Xiaojun; Li, Weidong

    2016-06-01

    We proposed and experimentally demonstrated a micro-cavity structure made of symmetrical tapered fiber tips. The waist of a conventional fiber taper fabricated from heating and stretching technique is symmetrically cleaved, and the aligned fiber tips with air gap constitute a Fabry-Perot micro-cavity due to the reflection at the tip facet. The spectral responses of such micro-cavity structure have been investigated both in beam propagation models and experiments. The multibeam interference in the micro-cavity and the impact of the waist diameter and cavity length on the spectral response has been successfully demonstrated. And a micro-cavity structure with 45 μm waist diameter was experimentally achieved, the measured spectra agree well with the simulation ones, indicating that the spectral response of the micro-cavity structure is contributed by both the multibeam interference and the Fabry-Perot micro-cavity.

  4. Direct band gap silicon allotropes.

    PubMed

    Wang, Qianqian; Xu, Bo; Sun, Jian; Liu, Hanyu; Zhao, Zhisheng; Yu, Dongli; Fan, Changzeng; He, Julong

    2014-07-16

    Elemental silicon has a large impact on the economy of the modern world and is of fundamental importance in the technological field, particularly in solar cell industry. The great demand of society for new clean energy and the shortcomings of the current silicon solar cells are calling for new materials that can make full use of the solar power. In this paper, six metastable allotropes of silicon with direct or quasidirect band gaps of 0.39-1.25 eV are predicted by ab initio calculations at ambient pressure. Five of them possess band gaps within the optimal range for high converting efficiency from solar energy to electric power and also have better optical properties than the Si-I phase. These Si structures with different band gaps could be applied to multiple p-n junction photovoltaic modules.

  5. Photonic band gap structure simulator

    DOEpatents

    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.

  6. Direct band gap wurtzite gallium phosphide nanowires.

    PubMed

    Assali, S; Zardo, I; Plissard, S; Kriegner, D; Verheijen, M A; Bauer, G; Meijerink, A; Belabbes, A; Bechstedt, F; Haverkort, J E M; Bakkers, E P A M

    2013-04-10

    The main challenge for light-emitting diodes is to increase the efficiency in the green part of the spectrum. Gallium phosphide (GaP) with the normal cubic crystal structure has an indirect band gap, which severely limits the green emission efficiency. Band structure calculations have predicted a direct band gap for wurtzite GaP. Here, we report the fabrication of GaP nanowires with pure hexagonal crystal structure and demonstrate the direct nature of the band gap. We observe strong photoluminescence at a wavelength of 594 nm with short lifetime, typical for a direct band gap. Furthermore, by incorporation of aluminum or arsenic in the GaP nanowires, the emitted wavelength is tuned across an important range of the visible light spectrum (555-690 nm). This approach of crystal structure engineering enables new pathways to tailor materials properties enhancing the functionality.

  7. Direct Band Gap Wurtzite Gallium Phosphide Nanowires

    PubMed Central

    2013-01-01

    The main challenge for light-emitting diodes is to increase the efficiency in the green part of the spectrum. Gallium phosphide (GaP) with the normal cubic crystal structure has an indirect band gap, which severely limits the green emission efficiency. Band structure calculations have predicted a direct band gap for wurtzite GaP. Here, we report the fabrication of GaP nanowires with pure hexagonal crystal structure and demonstrate the direct nature of the band gap. We observe strong photoluminescence at a wavelength of 594 nm with short lifetime, typical for a direct band gap. Furthermore, by incorporation of aluminum or arsenic in the GaP nanowires, the emitted wavelength is tuned across an important range of the visible light spectrum (555–690 nm). This approach of crystal structure engineering enables new pathways to tailor materials properties enhancing the functionality. PMID:23464761

  8. Narrow band gap amorphous silicon semiconductors

    DOEpatents

    Madan, A.; Mahan, A.H.

    1985-01-10

    Disclosed is a narrow band gap amorphous silicon semiconductor comprising an alloy of amorphous silicon and a band gap narrowing element selected from the group consisting of Sn, Ge, and Pb, with an electron donor dopant selected from the group consisting of P, As, Sb, Bi and N. The process for producing the narrow band gap amorphous silicon semiconductor comprises the steps of forming an alloy comprising amorphous silicon and at least one of the aforesaid band gap narrowing elements in amount sufficient to narrow the band gap of the silicon semiconductor alloy below that of amorphous silicon, and also utilizing sufficient amounts of the aforesaid electron donor dopant to maintain the amorphous silicon alloy as an n-type semiconductor.

  9. Multi Band Gap High Efficiency Converter (RAINBOW)

    NASA Technical Reports Server (NTRS)

    Bekey, I.; Lewis, C.; Phillips, W.; Shields, V.; Stella, P.

    1997-01-01

    The RAINBOW multi band gap system represents a unique combination of solar cells, concentrators and beam splitters. RAINBOW is a flexible system which can readily expand as new high efficiency components are developed.

  10. Semiconductor band gap localization via Gaussian function

    NASA Astrophysics Data System (ADS)

    Ullrich, B.; Brown, G. J.; Xi, H.

    2012-10-01

    To determine the band gap of bulk semiconductors with transmission spectroscopy alone is considered as an extremely difficult task because in the higher energy range, approaching and exceeding the band gap energy, the material is opaque yielding no useful data to be recorded. In this paper, by investigating the transmission of industrial GaSb wafers with a thickness of 500 µm, we demonstrate how these obstacles of transmission spectroscopy can be overcome. The key is the transmission spectrums’ derivative, which coincides with the Gaussian function. This understanding can be used to transfer Beers’ law in an integral form opening the pathway of band gap determinations based on mathematical parameters only. The work also emphasizes the correlation between the thermal band gap variation and Debye temperature.

  11. Modification in band gap of zirconium complexes

    NASA Astrophysics Data System (ADS)

    Sharma, Mayank; Singh, J.; Chouhan, S.; Mishra, A.; Shrivastava, B. D.

    2016-05-01

    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.

  12. Relating the defect band gap and the density functional band gap

    NASA Astrophysics Data System (ADS)

    Schultz, Peter; Edwards, Arthur

    2014-03-01

    Density functional theory (DFT) is an important tool to probe the physics of materials. The Kohn-Sham (KS) gap in DFT is typically (much) smaller than the observed band gap for materials in nature, the infamous ``band gap problem.'' Accurate prediction of defect energy levels is often claimed to be a casualty--the band gap defines the energy scale for defect levels. By applying rigorous control of boundary conditions in size-converged supercell calculations, however, we compute defect levels in Si and GaAs with accuracies of ~0.1 eV, across the full gap, unhampered by a band gap problem. Using GaAs as a theoretical laboratory, we show that the defect band gap--the span of computed defect levels--is insensitive to variations in the KS gap (with functional and pseudopotential), these KS gaps ranging from 0.1 to 1.1 eV. The defect gap matches the experimental 1.52 eV gap. The computed defect gaps for several other III-V, II-VI, I-VII, and other compounds also agree with the experimental gap, and show no correlation with the KS gap. Where, then, is the band gap problem? This talk presents these results, discusses why the defect gap and the KS gap are distinct, implying that current understanding of what the ``band gap problem'' means--and how to ``fix'' it--need to be rethought. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Company, for the U.S. Department of Energy's NNSA under contract DE-AC04-94AL85000.

  13. Attosecond band-gap dynamics in silicon

    NASA Astrophysics Data System (ADS)

    Schultze, Martin; Ramasesha, Krupa; Pemmaraju, C. D.; Sato, S. A.; Whitmore, D.; Gandman, A.; Prell, James S.; Borja, L. J.; Prendergast, D.; Yabana, K.; Neumark, Daniel M.; Leone, Stephen R.

    2014-12-01

    Electron transfer from valence to conduction band states in semiconductors is the basis of modern electronics. Here, attosecond extreme ultraviolet (XUV) spectroscopy is used to resolve this process in silicon in real time. Electrons injected into the conduction band by few-cycle laser pulses alter the silicon XUV absorption spectrum in sharp steps synchronized with the laser electric field oscillations. The observed ~450-attosecond step rise time provides an upper limit for the carrier-induced band-gap reduction and the electron-electron scattering time in the conduction band. This electronic response is separated from the subsequent band-gap modifications due to lattice motion, which occurs on a time scale of 60 ± 10 femtoseconds, characteristic of the fastest optical phonon. Quantum dynamical simulations interpret the carrier injection step as light-field-induced electron tunneling.

  14. Nonreciprocal microwave band-gap structures.

    PubMed

    Belov, P A; Tretyakov, S A; Viitanen, A J

    2002-07-01

    An electrically controlled nonreciprocal electromagnetic band-gap material is proposed and studied. The new material is a periodic three-dimensional regular lattice of small magnetized ferrite spheres. In this paper, we consider plane electromagnetic waves in this medium and design an analytical model for the material parameters. An analytical solution for plane-wave reflection from a planar interface is also presented. In the proposed material, a new electrically controlled stop band appears for one of the two circularly polarized eigenwaves in a frequency band around the ferrimagnetic resonance frequency. This frequency can be well below the usual lattice band gap, which allows the realization of rather compact structures. The main properties of the material are outlined. PMID:12241501

  15. Photonic band gap in thin wire metamaterials.

    PubMed

    Hock, Kai Meng

    2008-03-01

    We investigate the band structure of a class of photonic crystals made from only thin wires. Using a different method, we demonstrate that a complete photonic band gap is possible for such materials. Band gap materials normally consist of space filling dielectric or metal, whereas thin wires occupy a very small fraction of the volume. We show that this is related to the large increase in scattering at the Brillouin zone boundary. The method we developed brings together the calculation techniques in three different fields. The first is the calculation of scattering from periodic, tilted antennas, which we improve upon. The second is the standard technique for frequency selective surface design. The third is obtained directly from low energy electron diffraction theory. Good agreements with experiments for left handed materials, negative materials, and frequency selective surfaces are demonstrated.

  16. Sculpting the band gap: a computational approach.

    PubMed

    Prasai, Kiran; Biswas, Parthapratim; Drabold, D A

    2015-01-01

    Materials with optimized band gap are needed in many specialized applications. In this work, we demonstrate that Hellmann-Feynman forces associated with the gap states can be used to find atomic coordinates that yield desired electronic density of states. Using tight-binding models, we show that this approach may be used to arrive at electronically designed models of amorphous silicon and carbon. We provide a simple recipe to include a priori electronic information in the formation of computer models of materials, and prove that this information may have profound structural consequences. The models are validated with plane-wave density functional calculations. PMID:26490203

  17. Phase Modulation of Photonic Band Gap Signal

    PubMed Central

    Wang, Zhiguo; Gao, Mengqin; Mahesar, Abdul Rasheed; Zhang, Yanpeng

    2016-01-01

    We first investigate the probe transmission signal (PTS) and the four wave mixing band gap signal (FWM BGS) modulated simultaneously by the relative phase and the nonlinear phase shift in the photonic band gap (PBG) structure. The switch between the absorption enhancement of PTS and the transmission enhancement of PTS with the help of changing the relative phase and the nonlinear phase shift is obtained in inverted Y-type four level atomic system experimentally and theoretically. The corresponding switch in PTS can be used to realize all optical switches. On other hand, the relative phase and the nonlinear phase shift also play the vital role to modulate the intensity of FWM BGS reflected from the PBG structure. And it can be potentially used to realize the optical amplifier. PMID:27323849

  18. Diluted magnetic semiconductors with narrow band gaps

    NASA Astrophysics Data System (ADS)

    Gu, Bo; Maekawa, Sadamichi

    2016-10-01

    We propose a method to realize diluted magnetic semiconductors (DMSs) with p - and n -type carriers by choosing host semiconductors with a narrow band gap. By employing a combination of the density function theory and quantum Monte Carlo simulation, we demonstrate such semiconductors using Mn-doped BaZn2As2 , which has a band gap of 0.2 eV. In addition, we found a nontoxic DMS Mn-doped BaZn2Sb2 , of which the Curie temperature Tc is predicted to be higher than that of Mn-doped BaZn2As2 , the Tc of which was up to 230 K in a recent experiment.

  19. Fabrication of Photonic band gap Materials

    SciTech Connect

    Constant, Kristen; Subramania, Ganapathi S.; Biswas, Rana; Ho, Kai-Ming

    2000-01-05

    A method for forming a periodic dielectric structure exhibiting photonic band gap effects includes forming a slurry of a nano-crystalline ceramic dielectric or semiconductor material and monodisperse polymer microsphere, depositing a film of the slurry on a substrate, drying the film, and calcining the film to remove the polymer microsphere there from. The film may be cold-pressed after drying and prior to calcining. The ceramic dielectric or semiconductor material may be titania, and the polymer microsphere may be polystyrenemicrosphere.

  20. Fabrication of photonic band gap materials

    DOEpatents

    Constant, Kristen; Subramania, Ganapathi S.; Biswas, Rana; Ho, Kai-Ming

    2002-01-15

    A method for forming a periodic dielectric structure exhibiting photonic band gap effects includes forming a slurry of a nano-crystalline ceramic dielectric or semiconductor material and monodisperse polymer microspheres, depositing a film of the slurry on a substrate, drying the film, and calcining the film to remove the polymer microspheres therefrom. The film may be cold-pressed after drying and prior to calcining. The ceramic dielectric or semiconductor material may be titania, and the polymer microspheres may be polystyrene microspheres.

  1. Optical band gaps of organic semiconductor materials

    NASA Astrophysics Data System (ADS)

    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.

  2. Elucidating the Band Gap of Niobium Dioxide

    NASA Astrophysics Data System (ADS)

    O'Hara, Andrew; Vigil-Fowler, Derek; Louie, Steven G.; Demkov, Alexander A.

    2015-03-01

    Like VO2, niobium dioxide (NbO2) belongs to the family of transition metal oxides with a temperature-driven metal-to-insulator transition. However, NbO2 has received considerably less attention, and several open questions about the material remain. One such question, of both practical and fundamental importance, is the nature and size of the band gap in the low-temperature, distorted rutile phase with a range reported for the gap of 0.5 eV to 1.2 eV. In this work, we investigate the low-temperature phase, utilizing several methodologies - density functional theory within the standard local density approximation (LDA), LDA +U, hybrid functional, and the GW approximation, to better understand the physics of the band gap in NbO2. Comparisons of the calculations are made to recent experimental work on NbO2 utilizing photoemission spectroscopy and ellipsometry. This work is supported by DOE under the SciDAC program, the NSF, and SRC.

  3. The band-gap enhanced photovoltaic structure

    NASA Astrophysics Data System (ADS)

    Tessler, Nir

    2016-05-01

    We critically examine the recently suggested structure that was postulated to potentially add 50% to the photo-conversion efficiency of organic solar cells. We find that the structure could be realized using stepwise increase in the gap as long as the steps are not above 0.1 eV. We also show that the charge extraction is not compromised due to an interplay between the contact's space charge and the energy level modification, which result in a flat energy band at the extracting contact.

  4. Plasmonic band gap engineering of plasmon-exciton coupling.

    PubMed

    Karademir, Ertugrul; Balci, Sinan; Kocabas, Coskun; Aydinli, Atilla

    2014-10-01

    Controlling plasmon-exciton coupling through band gap engineering of plasmonic crystals is demonstrated in the Kretschmann configuration. When the flat metal surface is textured with a sinusoidal grating only in one direction, using laser interference lithography, it exhibits a plasmonic band gap because of the Bragg scattering of surface plasmon polaritons on the plasmonic crystals. The contrast of the grating profile determines the observed width of the plasmonic band gap and hence allows engineering of the plasmonic band gap. In this work, resonant coupling between the molecular resonance of a J-aggregate dye and the plasmonic resonance of a textured metal film is extensively studied through plasmonic band gap engineering. Polarization dependent spectroscopic reflection measurements probe the spectral overlap occurring between the molecular resonance and the plasmonic resonance. The results indicate that plasmon-exciton interaction is attenuated in the band gap region along the grating direction.

  5. Effect of size of silica microspheres on photonic band gap

    SciTech Connect

    Dhiman, N. Sharma, A. Gathania, A. K.; Singh, B. P.

    2014-04-24

    In present work photonic crystals of different size of silica microspheres have been fabricated. The optical properties of these developed photonic crystals have been studied using UV-visible spectroscopy. UV-visible spectroscopy shows that they have photonic band gap that can be tuned in visible and infrared regime by changing the size of silica microspheres. The photonic band gap structures of these photonic crystals have been calculated using MIT photonic band gap package. It also reveals that with the increase in size of silica microspheres the photonic band gap shifts to lower energy region.

  6. Planar electromagnetic band-gap structure based on graphene

    NASA Astrophysics Data System (ADS)

    Dong, Yanfei; Liu, Peiguo; Yin, Wen-Yan; Li, Gaosheng; Yi, Bo

    2015-06-01

    Electromagnetic band-gap structure with slow-wave effect is instrumental in effectively controlling electromagnetic wave propagation. In this paper, we theoretically analyze equivalent circuit model of electromagnetic band-gap structure based on graphene and evaluate its potential applications. Graphene electromagnetic band-gap based on parallel planar waveguide is investigated, which display good characteristics in dynamically adjusting the electromagnetic wave propagation in terahertz range. The same characteristics are retrieved in a spiral shape electromagnetic band-gap based on coplanar waveguide due to tunable conductivity of graphene. Various potential terahertz planar devices are expected to derive from the prototype structures.

  7. Tunable and sizable band gap in silicene by surface adsorption

    PubMed Central

    Quhe, Ruge; Fei, Ruixiang; Liu, Qihang; Zheng, Jiaxin; Li, Hong; Xu, Chengyong; Ni, Zeyuan; Wang, Yangyang; Yu, Dapeng; Gao, Zhengxiang; Lu, Jing

    2012-01-01

    Opening a sizable band gap without degrading its high carrier mobility is as vital for silicene as for graphene to its application as a high-performance field effect transistor (FET). Our density functional theory calculations predict that a band gap is opened in silicene by single-side adsorption of alkali atom as a result of sublattice or bond symmetry breaking. The band gap size is controllable by changing the adsorption coverage, with an impressive maximum band gap up to 0.50 eV. The ab initio quantum transport simulation of a bottom-gated FET based on a sodium-covered silicene reveals a transport gap, which is consistent with the band gap, and the resulting on/off current ratio is up to 108. Therefore, a way is paved for silicene as the channel of a high-performance FET. PMID:23152944

  8. Solid state dielectric screening versus band gap trends and implications

    NASA Astrophysics Data System (ADS)

    Ravichandran, Ram; Wang, Alan X.; Wager, John F.

    2016-10-01

    High-frequency (optical) and low-frequency (static) dielectric constant versus band gap trends, as well as index of refraction versus band gap trends are plotted for 107 inorganic semiconductors and insulators. These plots are describable via power-law fitting. Dielectric screening trends that emerge from this analysis have important optical and electronic implications. For example, barrier lowering during Schottky emission, phonon-assisted or Fowler-Nordheim tunneling, or Frenkel-Poole emission from a trap is found to be significantly more pronounced with increasing band gap due to a reduction in the optical dielectric constant with increasing band gap. The decrease in the interface state density with increasing band gap is another optical dielectric constant trend. The tendency for a material with a wider band gap to be more difficult to dope is attributed to an increase in the ionization energy of the donor or acceptor dopant, which in turn, depends on the optical dielectric constant and the effective mass. Since the effective mass for holes is almost always larger than that for electrons, p-type doping is more challenging than n-type doping in a wide band gap material. Finally, the polar optical phonon-limited mobility depends critically upon the reciprocal difference of the optical and the static dielectric constant. Consequently, electron and hole mobility tend to decrease with increasing band gap in a polar material.

  9. Highly dispersive photonic band-gap-edge optofluidic biosensors

    NASA Astrophysics Data System (ADS)

    Xiao, S.; Mortensen, N. A.

    2006-11-01

    Highly dispersive photonic band-gap-edge optofluidic biosensors are studied theoretically. We demonstrate that these structures are strongly sensitive to the refractive index of the liquid, which is used to tune dispersion of the photonic crystal. The upper frequency band-gap edge shifts about 1.8 nm for δ n=0.002, which is quite sensitive. Results from transmission spectra agree well with those obtained from the band structure theory.

  10. Quasiparticle Band Gap and Band Gap Reduction of Multi-Layer Black Phosphorus in an External Electric Field

    NASA Astrophysics Data System (ADS)

    Tran, Vy; Yang, Li

    Few-layer black phosphorus has emerged as a promising 2D semiconductor due to its highly tunable, direct band gap. In this talk, we examine the tunability of the band gap with respect to the number of layers and the under an external electric field. Using the results of DFT as well as many-body GW calculations, we explore the mechanism for the band gap reduction when increasing the number of layers in black phosphorus. We propose a simple model that describes this behavior, allowing us to calculate the band gap of multi-layer black phosphorus under an external electric field. The results are checked against ab-initio calculations, which shows excellent agreement. This allows us to overcome the limitations of DFT and predict the band gap for much larger layer numbers and electric field strength.

  11. Broadening of effective photonic band gaps in biological chiral structures: From intrinsic narrow band gaps to broad band reflection spectra

    NASA Astrophysics Data System (ADS)

    Vargas, W. E.; Hernández-Jiménez, M.; Libby, E.; Azofeifa, D. E.; Solis, Á.; Barboza-Aguilar, C.

    2015-09-01

    Under normal illumination with non-polarized light, reflection spectra of the cuticle of golden-like and red Chrysina aurigans scarabs show a structured broad band of left-handed circularly polarized light. The polarization of the reflected light is attributed to a Bouligand-type left-handed chiral structure found through the scarab's cuticle. By considering these twisted structures as one-dimensional photonic crystals, a novel approach is developed from the dispersion relation of circularly polarized electromagnetic waves traveling through chiral media, to show how the broad band characterizing these spectra arises from an intrinsic narrow photonic band gap whose spectral position moves through visible and near-infrared wavelengths.

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

    SciTech Connect

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

    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.

  13. Band-gap scaling of graphene nanohole superlattices

    NASA Astrophysics Data System (ADS)

    Liu, Wei; Wang, Z. F.; Shi, Q. W.; Yang, Jinlong; Liu, Feng

    2009-12-01

    Based on the tight-binding model, we investigate band structures of graphene nanohole (GNH) superlattices as a function of NH size and density. One common origin of band gaps for GNH superlattices with NHs of either armchair or zigzag edges is the quantum-confinement effect due to the periodic potential introduced by the NHs, which turns the semimetallic sheet into a direct-gap semiconductor. Additional band gaps also open for GNH superlattices with NHs of zigzag edges in a ferromagnetic ground state, arising from the staggered sublattice potential on the zigzag edges due to edge magnetization. Our calculations reveal a generic scaling relation that both types of band gaps increase linearly with the product of NH size and density.

  14. Electronic properties of Janus silicene: new direct band gap semiconductors

    NASA Astrophysics Data System (ADS)

    Sun, Minglei; Ren, Qingqiang; Wang, Sake; Yu, Jin; Tang, Wencheng

    2016-11-01

    Using first-principles calculations, we propose a new class of materials, Janus silicene, which is silicene asymmetrically functionalized with hydrogen and halogen atoms. Formation energies and phonon dispersion indicated that all the Janus silicene systems exhibit good kinetic stability. As compared to silicane, all Janus silicene systems are direct band gap semiconductors. The band gap of Janus silicene can take any value between 1.91 and 2.66 eV by carefully tuning the chemical composition of the adatoms. In addition, biaxial elastic strain can further reduce the band gap to 1.11 eV (under a biaxial tensile strain up to 10%). According to moderate direct band gap, these materials demonstrate potential applications in optoelectronics, exhibiting a very wide spectral range, and they are expected to be highly stable under ambient conditions.

  15. Energy bands and gaps near an impurity

    NASA Astrophysics Data System (ADS)

    Mihóková, E.; Schulman, L. S.

    2016-10-01

    It has been suggested that in the neighborhood of a certain kind of defect in a crystal there is a bend in the electronic band. We confirm that this is indeed possible using the Kronig-Penney model. Our calculations also have implications for photonic crystals.

  16. Molecular doping and band-gap opening of bilayer graphene.

    PubMed

    Samuels, Alexander J; Carey, J David

    2013-03-26

    The ability to induce an energy band gap in bilayer graphene is an important development in graphene science and opens up potential applications in electronics and photonics. Here we report the emergence of permanent electronic and optical band gaps in bilayer graphene upon adsorption of π electron containing molecules. Adsorption of n- or p-type dopant molecules on one layer results in an asymmetric charge distribution between the top and bottom layers and in the formation of an energy gap. The resultant band gap scales linearly with induced carrier density though a slight asymmetry is found between n-type dopants, where the band gap varies as 47 meV/10(13) cm(-2), and p-type dopants where it varies as 40 meV/10(13) cm(-2). Decamethylcobaltocene (DMC, n-type) and 3,6-difluoro-2,5,7,7,8,8-hexacyano-quinodimethane (F2-HCNQ, p-type) are found to be the best molecules at inducing the largest electronic band gaps up to 0.15 eV. Optical adsorption transitions in the 2.8-4 μm region of the spectrum can result between states that are not Pauli blocked. Comparison is made between the band gaps calculated from adsorbate-induced electric fields and from average displacement fields found in dual gate bilayer graphene devices. A key advantage of using molecular adsorption with π electron containing molecules is that the high binding energy can induce a permanent band gap and open up possible uses of bilayer graphene in mid-infrared photonic or electronic device applications.

  17. Diluted II-VI oxide semiconductors with multiple band gaps.

    PubMed

    Yu, K M; Walukiewicz, W; Wu, J; Shan, W; Beeman, J W; Scarpulla, M A; Dubon, O D; Becla, P

    2003-12-12

    We report the realization of a new mult-band-gap semiconductor. Zn(1-y)Mn(y)OxTe1-x alloys have been synthesized using the combination of oxygen ion implantation and pulsed laser melting. Incorporation of small quantities of isovalent oxygen leads to the formation of a narrow, oxygen-derived band of extended states located within the band gap of the Zn(1-y)Mn(y)Te host. When only 1.3% of Te atoms are replaced with oxygen in a Zn0.88Mn0.12Te crystal the resulting band structure consists of two direct band gaps with interband transitions at approximately 1.77 and 2.7 eV. This remarkable modification of the band structure is well described by the band anticrossing model. With multiple band gaps that fall within the solar energy spectrum, Zn(1-y)Mn(y)OxTe1-x is a material perfectly satisfying the conditions for single-junction photovoltaics with the potential for power conversion efficiencies surpassing 50%.

  18. Band Gap Engineering of Two-Dimensional Nitrogene

    NASA Astrophysics Data System (ADS)

    Li, Jie-Sen; Wang, Wei-Liang; Yao, Dao-Xin

    2016-09-01

    In our previous study, we have predicted the novel two-dimensional honeycomb monolayers of pnictogen. In particular, the structure and properties of the honeycomb monolayer of nitrogen, which we call nitrogene, are very unusual. In this paper, we make an in-depth investigation of its electronic structure. We find that the band structure of nitrogene can be engineered in several ways: controlling the stacking of monolayers, application of biaxial tensile strain, and application of perpendicular electric field. The band gap of nitrogene is found to decrease with the increasing number of layers. The perpendicular electric field can also reduce the band gap when it is larger than 0.18 V/Å, and the gap closes at 0.35 V/Å. A nearly linear dependence of the gap on the electric field is found during the process. Application of biaxial strain can decrease the band gap as well, and eventually closes the gap. After the gap-closing, we find six inequivalent Dirac points in the Brillouin zone under the strain between 17% and 28%, and the nitrogene monolayer becomes a Dirac semimetal. These findings suggest that the electronic structure of nitrogene can be modified by several techniques, which makes it a promising candidate for electronic devices.

  19. Band Gap Engineering of Two-Dimensional Nitrogene

    PubMed Central

    Li, Jie-Sen; Wang, Wei-Liang; Yao, Dao-Xin

    2016-01-01

    In our previous study, we have predicted the novel two-dimensional honeycomb monolayers of pnictogen. In particular, the structure and properties of the honeycomb monolayer of nitrogen, which we call nitrogene, are very unusual. In this paper, we make an in-depth investigation of its electronic structure. We find that the band structure of nitrogene can be engineered in several ways: controlling the stacking of monolayers, application of biaxial tensile strain, and application of perpendicular electric field. The band gap of nitrogene is found to decrease with the increasing number of layers. The perpendicular electric field can also reduce the band gap when it is larger than 0.18 V/Å, and the gap closes at 0.35 V/Å. A nearly linear dependence of the gap on the electric field is found during the process. Application of biaxial strain can decrease the band gap as well, and eventually closes the gap. After the gap-closing, we find six inequivalent Dirac points in the Brillouin zone under the strain between 17% and 28%, and the nitrogene monolayer becomes a Dirac semimetal. These findings suggest that the electronic structure of nitrogene can be modified by several techniques, which makes it a promising candidate for electronic devices. PMID:27680297

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

    SciTech Connect

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

    2014-04-14

    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.

  1. Thermal properties and two-dimensional photonic band gaps

    NASA Astrophysics Data System (ADS)

    Elsayed, Hussein A.; El-Naggar, Sahar A.; Aly, Arafa H.

    2014-03-01

    The effect of temperature on a two-dimensional square lattice photonic crystal composed of Si rods arranged in an air background was investigated theoretically using the plane-wave expansion method. Both the thermal expansion effect and thermo-optical effect are considered simultaneously. We have discussed the role of temperature in creating the complete photonic band gap as a function of temperature. Two different shapes of rods, i.e. square and circular, are considered in the presence of the two polarization states, i.e. TE and TM waves. The numerical results show that the photonic band gap can be significantly enlarged compared to the photonic band gap at room temperature. The effect of temperature on the complete photonic band width in the cylindrical rods case is more significant. Cylindrical and square Si rods may work as a temperature sensor or filter, among many other potential applications.

  2. Complete band gaps and deaf bands of triangular and honeycomb water-steel phononic crystals

    NASA Astrophysics Data System (ADS)

    Hsiao, Fu-Li; Khelif, Abdelkrim; Moubchir, Hanane; Choujaa, Abdelkrim; Chen, Chii-Chang; Laude, Vincent

    2007-02-01

    Phononic crystals with triangular and honeycomb lattices are investigated experimentally and theoretically. They are composed of arrays of steel cylinders immersed in water. The measured transmission spectra reveal the existence of complete band gaps but also of deaf bands. Band gaps and deaf bands are identified by comparing band structure computations, obtained by a periodic-boundary finite element method, with transmission simulations, obtained using the finite difference time domain method. The appearance of flat bands and the polarization of the associated eigenmodes is also discussed. Triangular and honeycomb phononic crystals with equal cylinder diameter and smallest spacing are compared. As previously obtained with air-solid phononic crystals, it is found that the first complete band gap opens for the honeycomb lattice but not for the triangular lattice, thanks to symmetry reduction.

  3. Ultrafast dynamics. Attosecond band-gap dynamics in silicon.

    PubMed

    Schultze, Martin; Ramasesha, Krupa; Pemmaraju, C D; Sato, S A; Whitmore, D; Gandman, A; Prell, James S; Borja, L J; Prendergast, D; Yabana, K; Neumark, Daniel M; Leone, Stephen R

    2014-12-12

    Electron transfer from valence to conduction band states in semiconductors is the basis of modern electronics. Here, attosecond extreme ultraviolet (XUV) spectroscopy is used to resolve this process in silicon in real time. Electrons injected into the conduction band by few-cycle laser pulses alter the silicon XUV absorption spectrum in sharp steps synchronized with the laser electric field oscillations. The observed ~450-attosecond step rise time provides an upper limit for the carrier-induced band-gap reduction and the electron-electron scattering time in the conduction band. This electronic response is separated from the subsequent band-gap modifications due to lattice motion, which occurs on a time scale of 60 ± 10 femtoseconds, characteristic of the fastest optical phonon. Quantum dynamical simulations interpret the carrier injection step as light-field-induced electron tunneling.

  4. Computational band-gap engineering in wide-gap MgO-ZnO alloys

    NASA Astrophysics Data System (ADS)

    Leone, R. Matt; Hart, Gus L. W.

    2006-03-01

    Wide-gap semiconducting materials are extending critical applications in high temperature/power electronics and optoelectronics such as with the continued advancement of blue to ultraviolet LEDs and lasers. MgO-ZnO alloys have been increasingly investigated due to their UV luminescence from 150-400 nm, 3.3-7.8 eV. We have developed a first-principles model Hamiltonian that predicts band gaps of cubic MgO-ZnO alloys for any superlattice type or atomic configuration. First-principles band gap energies were used as input to construct an Ising-like cluster expansion, and the cluster types used were determined using a novel genetic algorithm. The design of specific wide-gap MgO-ZnO alloy superlattices for desired target band gaps is now possible with this resultant model Hamiltonian.

  5. Wide band gap ferromagnetic semiconductors and oxides

    NASA Astrophysics Data System (ADS)

    Pearton, S. J.; Abernathy, C. R.; Overberg, M. E.; Thaler, G. T.; Norton, D. P.; Theodoropoulou, N.; Hebard, A. F.; Park, Y. D.; Ren, F.; Kim, J.; Boatner, L. A.

    2003-01-01

    Recent advances in the theory and experimental realization of ferromagnetic semiconductors give hope that a new generation of microelectronic devices based on the spin degree of freedom of the electron can be developed. This review focuses primarily on promising candidate materials (such as GaN, GaP and ZnO) in which there is already a technology base and a fairly good understanding of the basic electrical and optical properties. The introduction of Mn into these and other materials under the right conditions is found to produce ferromagnetism near or above room temperature. There are a number of other potential dopant ions that could be employed (such as Fe, Ni, Co, Cr) as suggested by theory [see, for example, Sato and Katayama-Yoshida, Jpn. J. Appl. Phys., Part 2 39, L555 (2000)]. Growth of these ferromagnetic materials by thin film techniques, such as molecular beam epitaxy or pulsed laser deposition, provides excellent control of the dopant concentration and the ability to grow single-phase layers. The mechanism for the observed magnetic behavior is complex and appears to depend on a number of factors, including Mn-Mn spacing, and carrier density and type. For example, in a simple Ruderman-Kittel-Kasuya-Yosida carrier-mediated exchange mechanism, the free-carrier/Mn ion interaction can be either ferromagnetic or antiferromagnetic depending on the separation of the Mn ions. Potential applications for ferromagnetic semiconductors and oxides include electrically controlled magnetic sensors and actuators, high-density ultralow-power memory and logic, spin-polarized light emitters for optical encoding, advanced optical switches and modulators and devices with integrated magnetic, electronic and optical functionality.

  6. The Band Gap of AlGaN Alloys

    SciTech Connect

    Biefeld, R.M.; Crawford, M.H.; Han, J.; Lee, S.R.; Petersen, G.A.; Wright, A.F.

    1999-01-29

    The band gap of AlXGal.XN is measured for the composition range 0s<0.45; the resulting bowing parameter, b=+O.69 eV, is compared to 20 previous works. A correlation is found between the measured band gaps and the methods used for epitaxial growth of the AlXGal_XN: directly nucleated or buffered growths of AlXGal-XN initiated at temperatures T>800 C on sapphire usually lead to stronger apparent bowing (b> +1.3 eV); while growths initiated using low-temperature buffers on sapphire, followed by high-temperature growth, lead to weaker bowing (b<+ 1.3 eV). Extant data suggests that the correct band-gap bowing parameter for AlXGal-XN is b=+O.62 (N.45) eV.

  7. Amorphous copper tungsten oxide with tunable band gaps

    SciTech Connect

    Chen Le; Shet, Sudhakar; Tang Houwen; Wang Heli; Yan Yanfa; Turner, John; Al-Jassim, Mowafak; Ahn, Kwang-soon

    2010-08-15

    We report on the synthesis of amorphous copper tungsten oxide thin films with tunable band gaps. The thin films are synthesized by the magnetron cosputtering method. We find that due to the amorphous nature, the Cu-to-W ratio in the films can be varied without the limit of the solubility (or phase separation) under appropriate conditions. As a result, the band gap and conductivity type of the films can be tuned by controlling the film composition. Unfortunately, the amorphous copper tungsten oxides are not stable in aqueous solution and are not suitable for the application of photoelectrochemical splitting of water. Nonetheless, it provides an alternative approach to search for transition metal oxides with tunable band gaps.

  8. Band gap formation in graphene by in-situ doping

    SciTech Connect

    Park, Jeongho; Mitchel, W. C.; Brown, Gail J.; Grazulis, Lawrence; Smith, Howard E.; Pacley, Shanee D.; Boeckl, John J.; Eyink, Kurt G.; Mou, Shin; Tomich, David H.; Hoelscher, John E.; Elhamri, Said

    2011-05-16

    We report the formation of band gaps in as-grown stacks of epitaxial graphene with opposite doping. Control of in-situ doping during carbon source molecular beam epitaxy growth on SiC was achieved by using different carbon sources. Doping heterostructures were grown by stacking n-type material from a C{sub 60} source on p-type material from a graphite filament source. Activation energies for the resistivity and carrier concentration indicated band gaps up to 200 meV. A photoconductivity threshold was observed in the range of the electrical activation energies. Band gap formation is attributed to electric fields induced by spatially separated ionized dopants of opposite charge.

  9. Special purpose modes in photonic band gap fibers

    DOEpatents

    Spencer, James; Noble, Robert; Campbell, Sara

    2013-04-02

    Photonic band gap fibers are described having one or more defects suitable for the acceleration of electrons or other charged particles. Methods and devices are described for exciting special purpose modes in the defects including laser coupling schemes as well as various fiber designs and components for facilitating excitation of desired modes. Results are also presented showing effects on modes due to modes in other defects within the fiber and due to the proximity of defects to the fiber edge. Techniques and devices are described for controlling electrons within the defect(s). Various applications for electrons or other energetic charged particles produced by such photonic band gap fibers are also described.

  10. On band gap predictions for multiresonant metamaterials on plates.

    PubMed

    Yoritomo, John Y; Weaver, Richard L; Roux, Philippe; Rupin, Matthieu; Williams, Earl G

    2016-03-01

    Recently wide frequency band gaps were observed in an experimental realization of a multiresonant metamaterial for Lamb waves propagating in thin plates. The band gaps rose from hybridization between the flexural plate (A0 Lamb waves) and longitudinal resonances in rods attached perpendicularly. Shortly thereafter a theory based on considering a one-dimensional periodic array of rods and the scattering matrix for a single rod successfully described the observations. This letter presents an alternative simpler theory, arguably accurate at high rod density, that treats the full two-dimensional array of rods and makes no assumption of periodicity. This theory also fits the measurements. PMID:27036264

  11. Enhancing the Precision of Parameter Estimation in Band Gap

    NASA Astrophysics Data System (ADS)

    Huang, J.; Zhan, Q.; Liu, Z. K.

    2016-09-01

    Recently, the dynamics of quantum Fisher information(QFI) in various environment are investigated and many kinds of schemes to overcome the drawback of decoherence are designed. Here we propose the pseudomode method to enhance the phase parameter precision of optimal quantum estimation of a qubit coupled to a non-Markovian structured environment. We find that the QFI can be enhanced in the weak-coupling regime with non-perfect band gap and can be trapped permanently with a large value in the perfect band gap. The effects of qubit-pseudomode detuning and the spectrum of reservoir are discussed, a reasonable physical explanation is given, too.

  12. Below-Band-Gap Laser Ablation Of Diamond For TEM

    NASA Technical Reports Server (NTRS)

    George, Thomas; Foote, Marc C.; Vasquez, Richard P.; Fortier, Edward P.; Posthill, John B.

    1995-01-01

    Thin, electron-transparent layers of diamond for examination in transmission electron microscope (TEM) fabricated from thicker diamond substrates by using laser beam to ablate surface of substrate. Involves use of photon energy below band gap. Growing interest in use of diamond as bulk substrate and as coating material in variety of applications has given rise to increasing need for TEM for characterization of diamond-based materials. Below-band-gap laser ablation method helps to satisfy this need. Also applied in general to cutting and etching of diamonds.

  13. Tuning the electronic band gap of graphene by oxidation

    SciTech Connect

    Dabhi, Shweta D.; Jha, Prafulla K.

    2015-06-24

    Using plane wave pseudo potential density functional theory, we studied the electronic properties of graphene with different C:O ratio. In this work, we discussed the changes that occur in electronic band structure of graphene functionalized with different amount of epoxy group. Electronic band gap depends on C:O ratio in graphene oxide containing epoxy group. The present work will have its implication for making devices with tunable electronic properties by oxidizing graphene.

  14. Band gap engineering via doping: A predictive approach

    NASA Astrophysics Data System (ADS)

    Andriotis, Antonis N.; Menon, Madhu

    2015-03-01

    We employ an extension of Harrison's theory at the tight binding level of approximation to develop a predictive approach for band gap engineering involving isovalent doping of wide band gap semiconductors. Our results indicate that reasonably accurate predictions can be achieved at qualitative as well as quantitative levels. The predictive results were checked against ab initio ones obtained at the level of DFT/SGGA + U approximation. The minor disagreements between predicted and ab initio results can be attributed to the electronic processes not incorporated in Harrison's theory. These include processes such as the conduction band anticrossing [Shan et al., Phys. Rev. Lett. 82, 1221 (1999); Walukiewicz et al., Phys. Rev. Lett. 85, 1552 (2000)] and valence band anticrossing [Alberi et al., Phys. Rev. B 77, 073202 (2008); Appl. Phys. Lett. 92, 162105 (2008); Appl. Phys. Lett. 91, 051909 (2007); Phys. Rev. B 75, 045203 (2007)], as well as the multiorbital rehybridization. Another cause of disagreement between the results of our predictive approach and the ab initio ones is shown to be the result of the shift of Fermi energy within the impurity band formed at the edge of the valence band maximum due to rehybridization. The validity of our approach is demonstrated with example applications for the systems GaN1-xSbx, GaP1-xSbx, AlSb1-xPx, AlP1-xSbx, and InP1-xSbx.

  15. Dipole-allowed direct band gap silicon superlattices

    NASA Astrophysics Data System (ADS)

    Oh, Young Jun; Lee, In-Ho; Kim, Sunghyun; Lee, Jooyoung; Chang, Kee Joo

    2015-12-01

    Silicon is the most popular material used in electronic devices. However, its poor optical properties owing to its indirect band gap nature limit its usage in optoelectronic devices. Here we present the discovery of super-stable pure-silicon superlattice structures that can serve as promising materials for solar cell applications and can lead to the realization of pure Si-based optoelectronic devices. The structures are almost identical to that of bulk Si except that defective layers are intercalated in the diamond lattice. The superlattices exhibit dipole-allowed direct band gaps as well as indirect band gaps, providing ideal conditions for the investigation of a direct-to-indirect band gap transition. The fact that almost all structural portions of the superlattices originate from bulk Si warrants their stability and good lattice matching with bulk Si. Through first-principles molecular dynamics simulations, we confirmed their thermal stability and propose a possible method to synthesize the defective layer through wafer bonding.

  16. Dipole-allowed direct band gap silicon superlattices

    PubMed Central

    Oh, Young Jun; Lee, In-Ho; Kim, Sunghyun; Lee, Jooyoung; Chang, Kee Joo

    2015-01-01

    Silicon is the most popular material used in electronic devices. However, its poor optical properties owing to its indirect band gap nature limit its usage in optoelectronic devices. Here we present the discovery of super-stable pure-silicon superlattice structures that can serve as promising materials for solar cell applications and can lead to the realization of pure Si-based optoelectronic devices. The structures are almost identical to that of bulk Si except that defective layers are intercalated in the diamond lattice. The superlattices exhibit dipole-allowed direct band gaps as well as indirect band gaps, providing ideal conditions for the investigation of a direct-to-indirect band gap transition. The fact that almost all structural portions of the superlattices originate from bulk Si warrants their stability and good lattice matching with bulk Si. Through first-principles molecular dynamics simulations, we confirmed their thermal stability and propose a possible method to synthesize the defective layer through wafer bonding. PMID:26656482

  17. Multi-band gap and new solar cell options workshop

    NASA Technical Reports Server (NTRS)

    Hutchby, J.; Timmons, M.; Olson, J. M.

    1993-01-01

    Discussions of the multi-band gap (MBG) and new solar cell options workshop are presented. Topics discussed include: greater than 2 terminal cells; radiation damage preventing development of MBG cells for space; lattice matching; measurement of true performance; future of II-VI materials in MBG devices; and quaternaries.

  18. Band gap anomaly and topological properties in lead chalcogenides

    NASA Astrophysics Data System (ADS)

    Simin, Nie; Xiao, Yan Xu; Gang, Xu; Zhong, Fang

    2016-03-01

    Band gap anomaly is a well-known issue in lead chalcogenides PbX (X = S, Se, Te, Po). Combining ab initio calculations and tight-binding (TB) method, we have studied the band evolution in PbX, and found that the band gap anomaly in PbTe is mainly related to the high on-site energy of Te 5s orbital and the large s-p hopping originated from the irregular extended distribution of Te 5s electrons. Furthermore, our calculations show that PbPo is an indirect band gap (6.5 meV) semiconductor with band inversion at L point, which clearly indicates that PbPo is a topological crystalline insulator (TCI). The calculated mirror Chern number and surface states double confirm this conclusion. Project supported by the National Natural Science Foundation of China (Grant No. 11204359), the National Basic Research Program of China (Grant No. 2013CB921700), and the Strategic Priority Research Program (B) of the Chinese Academy of Sciences (Grant No. XDB07020100).

  19. Continuously Controlled Optical Band Gap in Oxide Semiconductor Thin Films.

    PubMed

    Herklotz, Andreas; Rus, Stefania Florina; Ward, Thomas Zac

    2016-03-01

    The optical band gap of the prototypical semiconducting oxide SnO2 is shown to be continuously controlled through single axis lattice expansion of nanometric films induced by low-energy helium implantation. While traditional epitaxy-induced strain results in Poisson driven multidirectional lattice changes shown to only allow discrete increases in bandgap, we find that a downward shift in the band gap can be linearly dictated as a function of out-of-plane lattice expansion. Our experimental observations closely match density functional theory that demonstrates that uniaxial strain provides a fundamentally different effect on the band structure than traditional epitaxy-induced multiaxes strain effects. Charge density calculations further support these findings and provide evidence that uniaxial strain can be used to drive orbital hybridization inaccessible with traditional strain engineering techniques. PMID:26836282

  20. Continuously controlled optical band gap in oxide semiconductor thin films

    DOE PAGESBeta

    Herklotz, Andreas; Rus, Stefania Florina; Ward, Thomas Zac

    2016-02-02

    The optical band gap of the prototypical semiconducting oxide SnO2 is shown to be continuously controlled through single axis lattice expansion of nanometric films induced by low-energy helium implantation. While traditional epitaxy-induced strain results in Poisson driven multidirectional lattice changes shown to only allow discrete increases in bandgap, we find that a downward shift in the band gap can be linearly dictated as a function of out-of-plane lattice expansion. Our experimental observations closely match density functional theory that demonstrates that uniaxial strain provides a fundamentally different effect on the band structure than traditional epitaxy-induced multiaxes strain effects. In conclusion, chargemore » density calculations further support these findings and provide evidence that uniaxial strain can be used to drive orbital hybridization inaccessible with traditional strain engineering techniques.« less

  1. Band gap opening in bilayer silicene by alkali metal intercalation.

    PubMed

    Liu, Hongsheng; Han, Nannan; Zhao, Jijun

    2014-11-26

    Recently, bilayer and multilayer silicene have attracted increased attention following the boom of silicene, which holds great promise for future applications in microelectronic devices. Herein we systematically investigate all stacking configurations of bilayer silicene and the corresponding electronic properties. Strong coupling is found between two silicene layers, which destroys the Dirac cones in the band structures of pristine silicene and makes bilayer silicene sheets metallic. However, intercalation of alkali metal (especially potassium) can effectively decouple the interaction between two silicene layers. In the K-intercalated bilayer silicene (KSi4), the Dirac cones are recovered with a small band gap of 0.27 eV located about 0.55 eV below the Fermi level. Furthermore, intercalation of K(+) cations in bilayer silicene (K(+)Si4) results in a semiconductor with a moderate band gap of 0.43 eV, making it ideal for microelectronic applications.

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

    DOE PAGESBeta

    Yadav, Satyesh K.; Uberuaga, Blas P.; Nikl, Martin; Jiang, Chao; Stanek, Christopher R.

    2015-11-24

    Complex doping schemes in R3Al5O12 (where R is the rare-earth element) garnet compounds have recently led to pronounced improvements in scintillator performance. Specifically, by admixing lutetium and yttrium aluminate garnets with gallium and gadolinium, the band gap is altered in a manner that facilitates the removal of deleterious electron trapping associated with cation antisite defects. Here, we expand upon this initial work to systematically investigate the effect of substitutional admixing on the energy levels of band edges. Density-functional theory and hybrid density-functional theory (HDFT) are used to survey potential admixing candidates that modify either the conduction-band minimum (CBM) or valence-bandmore » maximum (VBM). We consider two sets of compositions based on Lu3B5O12 where B is Al, Ga, In, As, and Sb, and R3Al5O12, where R is Lu, Gd, Dy, and Er. We find that admixing with various R cations does not appreciably affect the band gap or band edges. In contrast, substituting Al with cations of dissimilar ionic radii has a profound impact on the band structure. We further show that certain dopants can be used to selectively modify only the CBM or the VBM. Specifically, Ga and In decrease the band gap by lowering the CBM, while As and Sb decrease the band gap by raising the VBM, the relative change in band gap is quantitatively validated by HDFT. These results demonstrate a powerful approach to quickly screen the impact of dopants on the electronic structure of scintillator compounds, identifying those dopants which alter the band edges in very specific ways to eliminate both electron and hole traps responsible for performance limitations. Furthermore, this approach should be broadly applicable for the optimization of electronic and optical performance for a wide range of compounds by tuning the VBM and CBM.« less

  3. Slow light and band gaps in metallodielectric cylinder arrays.

    PubMed

    Shainline, Jeffrey M; Xu, Jimmy

    2009-05-25

    We consider two-dimensional three-component photonic crystals wherein one component is modeled as a drude-dispersive metal. It is found that the dispersion relation of light in this environment depends critically on the configuration of the metallic and dielectric components. In particular, for the case of an incident electromagnetic wave with electric field vector parallel to the axis of the cylinders it is shown that the presence of dielectric shells covering the metallic cylinders leads to a closing of the structural band gap with increased filling factor, as would be expected for a purely dielectric photonic crystal. For the same polarization, the photonic band structure of an array of metallic shell cylinders with dielectric cores do not show the closing of the structural band gap with increased filling factor of the metallic component. In this geometry, the photonic band structure contains bands with very small values of group velocity with some bands having a maximum of group velocity as small as .05c. PMID:19466137

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

    PubMed

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

    2016-08-10

    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 temperature is increased, the fundamental band gap increases instead of decreases. This anomalous thermal dependence has also been observed recently in its monolayer counterpart. In this work, based on ab initio calculations, we present an explanation for this long known and yet not fully explained effect. We show that it arises from a combination of harmonic and lattice thermal expansion contributions, which are in fact highly interwined. We clearly narrow down the mechanisms that cause this gap opening by identifying the peculiar atomic vibrations that drive the anomaly. The final picture we give explains both the BP anomalous band gap opening and the frequency increase with increasing volume (tension effect). PMID:27428304

  5. Hollow-Core Photonic Band Gap Fibers for Particle Acceleration

    SciTech Connect

    Noble, Robert J.; Spencer, James E.; Kuhlmey, Boris T.; /Sydney U.

    2011-08-19

    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 pass-bands, 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 2-D 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 the first prototype PBG fibers specifically designed to support speed-of-light TM modes.

  6. Direct band gap carbon superlattices with efficient optical transition

    NASA Astrophysics Data System (ADS)

    Oh, Young Jun; Kim, Sunghyun; Lee, In-Ho; Lee, Jooyoung; Chang, K. J.

    2016-02-01

    We report pure carbon-based superlattices that exhibit direct band gaps and excellent optical absorption and emission properties at the threshold energy. The structures are nearly identical to that of cubic diamond except that defective layers characterized by five- and seven-membered rings are intercalated in the diamond lattice. The direct band gaps lie in the range of 5.6-5.9 eV, corresponding to wavelengths of 210-221 nm. The dipole matrix elements of direct optical transition are comparable to that of GaN, suggesting that the superlattices are promising materials as an efficient deep ultraviolet light emitter. Molecular dynamics simulations show that the superlattices are thermally stable even at a high temperature of 2000 K. We provide a possible route to the synthesis of superlattices through wafer bonding of diamond (100) surfaces.

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

    PubMed

    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. Twisted bilayer blue phosphorene: A direct band gap semiconductor

    NASA Astrophysics Data System (ADS)

    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.

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

    PubMed Central

    Klimm, Detlef

    2014-01-01

    The development of semiconductor electronics is reviewed briefly, beginning with the development of germanium devices (band gap E g = 0.66 eV) after World War II. A tendency towards alternative materials with wider band gaps quickly became apparent, starting with silicon (E g = 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 E g 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. PMID:25295170

  10. Implications of mercury interactions with band-gap semiconductor oxides

    SciTech Connect

    Granite, E.J.; King, W.P.; Stanko, D.C.; Pennline, H.W.

    2008-09-01

    Titanium dioxide is a well-known photooxidation catalyst. It will oxidize mercury in the presence of ultraviolet light from the sun and oxygen and/or moisture to form mercuric oxide. Several companies manufacture self-cleaning windows. These windows have a transparent coating of titanium dioxide. The titanium dioxide is capable of destroying organic contaminants in air in the presence of ultraviolet light from the sun, thereby keeping the windows clean. The commercially available self-cleaning windows were used to sequester mercury from oxygen–nitrogen mixtures. Samples of the self-cleaning glass were placed into specially designed photo-reactors in order to study the removal of elemental mercury from oxygen–nitrogen mixtures resembling air. The possibility of removing mercury from ambient air with a self-cleaning glass apparatus is examined. The intensity of 365-nm ultraviolet light was similar to the natural intensity from sunlight in the Pittsburgh region. Passive removal of mercury from the air may represent an option in lieu of, or in addition to, point source clean-up at combustion facilities. There are several common band-gap semiconductor oxide photocatalysts. Sunlight (both the ultraviolet and visible light components) and band-gap semiconductor particles may have a small impact on the global cycle of mercury in the environment. The potential environmental consequences of mercury interactions with band-gap semiconductor oxides are discussed. Heterogeneous photooxidation might impact the global transport of elemental mercury emanating from flue gases.

  11. Two novel silicon phases with direct band gaps.

    PubMed

    Fan, Qingyang; Chai, Changchun; Wei, Qun; Yang, Yintang

    2016-05-14

    Due to its abundance, silicon is the preferred solar-cell material despite the fact that many silicon allotropes have indirect band gaps. Elemental silicon has a large impact on the economy of the modern world and is of fundamental importance in the technological field, particularly in the solar cell industry. Looking for direct band gap silicon is still an important field in material science. Based on density function theory with the ultrasoft pseudopotential scheme in the frame of the local density approximation and the generalized gradient approximation, we have systematically studied the structural stability, absorption spectra, electronic, optical and mechanical properties and minimum thermal conductivity of two novel silicon phases, Cm-32 silicon and P21/m silicon. These are both thermally, dynamically and mechanically stable. The absorption spectra of Cm-32 silicon and P21/m silicon exhibit significant overlap with the solar spectrum and thus, excellent photovoltaic efficiency with great improvements over Fd3[combining macron]m Si. These two novel Si structures with direct band gaps could be applied in single p-n junction thin-film solar cells or tandem photovoltaic devices. PMID:27104737

  12. Tuning the band gap in silicene by oxidation.

    PubMed

    Du, Yi; Zhuang, Jincheng; Liu, Hongsheng; Xu, Xun; Eilers, Stefan; Wu, Kehui; Cheng, Peng; Zhao, Jijun; Pi, Xiaodong; See, Khay Wai; Peleckis, Germanas; Wang, Xiaolin; Dou, Shi Xue

    2014-10-28

    Silicene monolayers grown on Ag(111) surfaces demonstrate a band gap that is tunable by oxygen adatoms from semimetallic to semiconducting type. With the use of low-temperature scanning tunneling microscopy, we find that the adsorption configurations and amounts of oxygen adatoms on the silicene surface are critical for band gap engineering, which is dominated by different buckled structures in √13 × √13, 4 × 4, and 2√3 × 2√3 silicene layers. The Si-O-Si bonds are the most energy-favored species formed on √13 × √13, 4 × 4, and 2√3 × 2√3 structures under oxidation, which is verified by in situ Raman spectroscopy as well as first-principles calculations. The silicene monolayers retain their structures when fully covered by oxygen adatoms. Our work demonstrates the feasibility of tuning the band gap of silicene with oxygen adatoms, which, in turn, expands the base of available two-dimensional electronic materials for devices with properties that is hardly achieved with graphene oxide.

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

    SciTech Connect

    Yadav, Satyesh K.; Uberuaga, Blas P.; Nikl, Martin; Jiang, Chao; Stanek, Christopher R.

    2015-11-24

    Complex doping schemes in R3Al5O12 (where R is the rare-earth element) garnet compounds have recently led to pronounced improvements in scintillator performance. Specifically, by admixing lutetium and yttrium aluminate garnets with gallium and gadolinium, the band gap is altered in a manner that facilitates the removal of deleterious electron trapping associated with cation antisite defects. Here, we expand upon this initial work to systematically investigate the effect of substitutional admixing on the energy levels of band edges. Density-functional theory and hybrid density-functional theory (HDFT) are used to survey potential admixing candidates that modify either the conduction-band minimum (CBM) or valence-band maximum (VBM). We consider two sets of compositions based on Lu3B5O12 where B is Al, Ga, In, As, and Sb, and R3Al5O12, where R is Lu, Gd, Dy, and Er. We find that admixing with various R cations does not appreciably affect the band gap or band edges. In contrast, substituting Al with cations of dissimilar ionic radii has a profound impact on the band structure. We further show that certain dopants can be used to selectively modify only the CBM or the VBM. Specifically, Ga and In decrease the band gap by lowering the CBM, while As and Sb decrease the band gap by raising the VBM, the relative change in band gap is quantitatively validated by HDFT. These results demonstrate a powerful approach to quickly screen the impact of dopants on the electronic structure of scintillator compounds, identifying those dopants which alter the band edges in very specific ways to eliminate both electron and hole traps responsible for performance limitations. Furthermore, this approach should be broadly applicable for the optimization of electronic and optical performance for a wide range of compounds by tuning the VBM and CBM.

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

    NASA Astrophysics Data System (ADS)

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

    2013-10-01

    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.

  15. Identical band gaps in structurally re-entrant honeycombs.

    PubMed

    Zhu, Zhu-Wei; Deng, Zi-Chen

    2016-08-01

    Structurally re-entrant honeycomb is a sort of artificial lattice material, characterized by star-like unit cells with re-entrant topology, as well as a high connectivity that the number of folded sheets jointing at each vertex is at least six. In-plane elastic wave propagation in this highly connected honeycomb is investigated through the application of the finite element method in conjunction with the Bloch's theorem. Attention is devoted to exploring the band characteristics of two lattice configurations with different star-like unit cells, defined as structurally square re-entrant honeycomb (SSRH) and structurally hexagonal re-entrant honeycomb (SHRH), respectively. Identical band gaps involving their locations and widths, interestingly, are present in the two considered configurations, attributed to the resonance of the sketch folded sheets, the basic component elements for SSRH and SHRH. In addition, the concept of heuristic models is implemented to elucidate the underlying physics of the identical gaps. The phenomenon of the identical bandgaps is not only beneficial for people to further explore the band characteristics of lattice materials, but also provides the structurally re-entrant honeycombs as potential host structures for the design of lattice-based metamaterials of interest for elastic wave control. PMID:27586722

  16. The Band-Gap and TRUE Band-Gap in Nominally Metallic Carbon Nanotubes: the Tight-Binding Study on Corrugation Effect

    NASA Astrophysics Data System (ADS)

    Lu, Hongxia; Wu, Jianbao; Wang, Jizhen; Shi, Shaocong; Zhang, Weiyi

    2014-11-01

    In this paper, the band-gap and true band-gap are analyzed for the corrugated structures of various types of single wall carbon nanotubes (SWCNTs) within the tight binding approximation. We show that corrugation, combined with curvature effect, yields naturally the true small band-gap in all SWCNTs with small radius. The more stable corrugated structures of SWCNTs are backed by the abinitio total energy calculations for nominally metallic armchair SWCNTs.

  17. Dependence of paranodal junctional gap width on transverse bands.

    PubMed

    Rosenbluth, Jack; Petzold, Chris; Peles, Elior

    2012-08-15

    Mouse mutants with paranodal junctional (PNJ) defects display variable degrees of neurological impairment. In this study we compare control paranodes with those from three mouse mutants that differ with respect to a conspicuous PNJ component, the transverse bands (TBs). We hypothesize that TBs link the apposed junctional membranes together at a fixed distance and thereby determine the width of the junctional gap, which may in turn determine the extent to which nodal action currents can be short-circuited underneath the myelin sheath. Electron micrographs of aldehyde-fixed control PNJs, in which TBs are abundant, show a consistent junctional gap of ∼3.5 nm. In Caspr-null PNJs, which lack TBs entirely, the gap is wider (∼6-7 nm) and more variable. In CST-null PNJs, which have only occasional TBs, the mean PNJ gap width is comparable to that in Caspr-null mice. In the shaking mutant, in contrast, which has approximately 60% of the normal complement of TBs, mean PNJ gap width is not significantly different from that in controls. Correspondingly, shaking mice are much less impaired neurologically than either Caspr-null or CST-null mice. We conclude that in the absence or gross diminution of TBs, mean PNJ gap width increases significantly and suggest that this difference could underlie some of the neurological impairment seen in those mutants. Surprisingly, even in the absence of TBs, paranodes are to some extent maintained in their usual form, implying that in addition to TBs, other factors govern the formation and maintenance of overall paranodal structure. PMID:22434587

  18. Uncover the electroluminescence in wide band gap polymers

    NASA Astrophysics Data System (ADS)

    Qiao, B.; Teyssedre, G.; Laurent, C.

    2015-10-01

    Due to the rapidly increasing demand of electric power, insulating materials used in electrical components are pushed up to their limits, where their electronic properties are of fundamental importance. Electroluminescence provides an elegant way to investigate electronic properties, high field effects and electrical ageing of polymers although the emission spectrum is still poorly understood. Unlike in organic semi-conductors, electroluminescence spectra of large band gap polymers exhibit specific spectral features that cannot be interpreted on the basis of the photo-physical properties of the material. By irradiating polypropylene thin films with electrons up to a few keV and by analyzing the emitted light, we were able to isolate the elementary components of the emission and to reconstruct the electroluminescence spectrum. For the first time, a comprehensive study of electroluminescence in polymers is provided and the underlying mechanisms of the emission are discussed. The results herein provide an univocal demonstration that the electroluminescence from wide band gap polymers results in part from chemical reactions, opening the way to the diagnosis and prognosis of polymeric materials under electrical stress.

  19. Graded band gap GaInNAs solar cells

    SciTech Connect

    Langer, F.; Perl, S.; Kamp, M.; Höfling, S.

    2015-06-08

    Dilute nitride GaInN(Sb)As with a band gap (E{sub g}) of 1.0 eV is a promising material for the integration in next generation multijunction solar cells. We have investigated the effect of a compositionally graded GaInNAs absorber layer on the spectral response of a GaInNAs sub cell. We produced band gap gradings (ΔE{sub g}) of up to 39 meV across a 1 μm thick GaInNAs layer. Thereby, the external quantum efficiency—compared to reference cells—was increased due to the improved extraction of photo-generated carriers from 34.0% to 36.7% for the wavelength range from 900 nm to 1150 nm. However, this device figure improvement is accompanied by a small decrease in the open circuit voltage of about 20 mV and the shift of the absorption edge to shorter wavelengths.

  20. Narrow band gap conjugated polymers for emergent optoelectronic technologies

    NASA Astrophysics Data System (ADS)

    Azoulay, Jason D.; Zhang, Benjamin A.; London, Alexander E.

    2015-09-01

    Conjugated organic molecules effectively produce and harvest visible light and find utility in a variety of emergent optoelectronic technologies. There is currently interest in expanding the scope of these materials to extend functionality into the infrared (IR) spectral regions and endow functionality relevant in emergent technologies. Developing an understanding of the interplay between chemical and electronic structure in these systems will require control of the frontier orbital energetics (separation, position, and alignment), ground state electronic configurations, interchain arrangements, solid-state properties, and many other molecular features with synthetic precision that has yet to be demonstrated. Bridgehead imine substituted 4H-cyclopenta[2,1-b:3,4-b']dithiophene (CPDT) structural units, in combination with strong acceptors with progressively delocalized π-systems, afford modular donor-acceptor copolymers with broad and long wavelength absorption that spans technologically relevant wavelength (λ) ranges from 0.7 < λ < 3.2 μm.1 Here we demonstrate that electronic and structural manipulation play a major role in influencing the energetics of these systems and ultimately controlling the band gap of the materials. These results bear implication in the development of very narrow band gap systems where precise control will be necessary for achieving desired properties such as interactions with longer wavelength light.

  1. Computational investigation on tunable optical band gap in armchair polyacenes

    SciTech Connect

    Das, Mousumi

    2015-08-14

    Polyacenes in their armchair geometry (phenacenes) have recently been found to possess appealing electronic and optical properties with higher chemical stability and comparatively larger band gap as compared to linear polyacenes. They also behave as high-temperature superconductors upon alkali metal doping. Moreover, the optical properties of crystalline picene can be finely tuned by applying external pressure. We investigated the variation of optical gap as a function of altering the interplanar distances between parallel cofacial phenacene dimers. We employed both time-dependent density functional theory and density matrix renormalization group (DMRG) technique to investigate the lowest singlet excitations in phenacene dimer. Our study showed that the lowest singlet excitation in these systems evolved as a function of interplanar separation. The optical excitation energy gap decreases as a function of inverse interplanar separation of the phenacene dimer. The distant dependent variation of optical absorption at the dimer level may be comparable with experimental observation in picene crystal under pressure. DMRG study also demonstrates that besides picene, electronic properties of higher phenacenes can also be tunable by altering interplanar separation.

  2. Preprophase band formation and cortical division zone establishment: RanGAP behaves differently from microtubules during their band formation.

    PubMed

    Yabuuchi, Takatoshi; Nakai, Tomonori; Sonobe, Seiji; Yamauchi, Daisuke; Mineyuki, Yoshinobu

    2015-01-01

    Correct positioning of the division plane is a prerequisite for plant morphogenesis. The preprophase band (PPB) is a key intracellular structure of division site determination. PPB forms in G2 phase as a broad band of microtubules (MTs) that narrows in prophase and specializes few-micrometer-wide cortical belt region, named the cortical division zone (CDZ), in late prophase. The PPB comprises several molecules, some of which act as MT band organization and others remain in the CDZ marking the correct insertion of the cell plate in telophase. Ran GTPase-activating protein (RanGAP) is accumulated in the CDZ and forms a RanGAP band in prophase. However, little is known about when and how RanGAPs gather in the CDZ, and especially with regard to their relationships to MT band formation. Here, we examined the spatial and temporal distribution of RanGAPs and MTs in the preprophase of onion root tip cells using confocal laser scanning microscopy and showed that the RanGAP band appeared in mid-prophase as the width of MT band was reduced to nearly 7 µm. Treatments with cytoskeletal inhibitors for 15 min caused thinning or broadening of the MT band but had little effects on RanGAP band in mid-prophase and most of late prophase cells. Detailed image analyses of the spatial distribution of RanGAP band and MT band showed that the RanGAP band positioned slightly beneath the MT band in mid-prophase. These results raise a possibility that RanGAP behaves differently from MTs during their band formation. PMID:26237087

  3. Transport band gap opening at metal–organic interfaces

    SciTech Connect

    Haidu, Francisc Salvan, Georgeta; Zahn, Dietrich R. T.; Smykalla, Lars; Hietschold, Michael; Knupfer, Martin

    2014-07-01

    The interface formation between copper phthalocyanine (CuPc) and two representative metal substrates, i.e., Au and Co, was investigated by the combination of ultraviolet photoelectron spectroscopy and inverse photoelectron spectroscopy. The occupied and unoccupied molecular orbitals and thus the transport band gap of CuPc are highly influenced by film thickness, i.e., molecule substrate distance. Due to the image charge potential given by the metallic substrates the transport band gap of CuPc “opens” from (1.4 ± 0.3) eV for 1 nm thickness to (2.2 ± 0.3) eV, and saturates at this value above 10 nm CuPc thickness. The interface dipoles with values of 1.2 eV and 1.0 eV for Au and Co substrates, respectively, predominantly depend on the metal substrate work functions. X-ray photoelectron spectroscopy measurements using synchrotron radiation provide detailed information on the interaction between CuPc and the two metal substrates. While charge transfer from the Au or Co substrate to the Cu metal center is present only at sub-monolayer coverages, the authors observe a net charge transfer from the molecule to the Co substrate for films in the nm range. Consequently, the Fermi level is shifted as in the case of a p-type doping of the molecule. This is, however, a competing phenomenon to the energy band shifts due to the image charge potential.

  4. Two-Dimensional Phosphorus Porous Polymorphs with Tunable Band Gaps.

    PubMed

    Zhuo, Zhiwen; Wu, Xiaojun; Yang, Jinlong

    2016-06-01

    Exploring stable two-dimensional (2D) crystalline structures of phosphorus with tunable properties is of considerable importance partly due to the novel anisotropic behavior in phosphorene and potential applications in high-performance devices. Here, 21 new 2D phosphorus allotropes with porous structure are reported based on topological modeling method and first-principles calculations. We establish that stable 2D phosphorus crystals can be obtained by topologically assembling selected phosphorus monomer, dimer, trimer, tetramer, and hexamer. Nine of reported structures are predicted to be more stable than white phosphorus. Their dynamic and thermal stabilities are confirmed by the calculated vibration spectra and Born-Oppenheimer molecular dynamic simulation at temperatures up to 1500 K. These phosphorus porous polymorphs have isotropic mechanic properties that are significantly softer than phosphorene. The electronic band structures calculated with the HSE06 method indicate that new structures are semiconductors with band gaps ranging widely from 0.15 to 3.42 eV, which are tuned by the basic units assembled in the network. Of particular importance is that the position of both conduction and valence band edges of some allotropes matches well with the chemical reaction potential of H2/H(+) and O2/H2O, which can be used as element photocatalysts for visible-light-driven water splitting. PMID:27171121

  5. Inter-band optoelectronic properties in quantum dot structure of low band gap III-V semiconductors

    SciTech Connect

    Dey, Anup; Maiti, Biswajit; Chanda, Debasree

    2014-04-14

    A generalized theory is developed to study inter-band optical absorption coefficient (IOAC) and material gain (MG) in quantum dot structures of narrow gap III-V compound semiconductor considering the wave-vector (k{sup →}) dependence of the optical transition matrix element. The band structures of these low band gap semiconducting materials with sufficiently separated split-off valance band are frequently described by the three energy band model of Kane. This has been adopted for analysis of the IOAC and MG taking InAs, InSb, Hg{sub 1−x}Cd{sub x}Te, and In{sub 1−x}Ga{sub x}As{sub y}P{sub 1−y} lattice matched to InP, as example of III–V compound semiconductors, having varied split-off energy band compared to their bulk band gap energy. It has been found that magnitude of the IOAC for quantum dots increases with increasing incident photon energy and the lines of absorption are more closely spaced in the three band model of Kane than those with parabolic energy band approximations reflecting the direct the influence of energy band parameters. The results show a significant deviation to the MG spectrum of narrow-gap materials having band nonparabolicity compared to the parabolic band model approximations. The results reflect the important role of valence band split-off energies in these narrow gap semiconductors.

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

    PubMed Central

    Waterhouse, G. I. N.; Wahab, A. K.; Al-Oufi, M.; Jovic, V.; Anjum, D. 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. PMID:24108361

  7. Band Gap Engineering and Layer-by-Layer Band Gap Mapping of Selenium-doped Molybdenum Disulfide

    SciTech Connect

    Gong, Yongji; Liu, Zheng; Lupini, Andrew R; Lin, Junhao; Pantelides, Sokrates T; Pennycook, Stephen J; Zhou, Wu; Ajayan, Pullikel M

    2014-01-01

    Ternary two-dimensional dichalcogenide alloys exhibit compositionally modulated electronic structure and hence, control of dopant concentration within each layer of these layered compounds provides a powerful way to modify their properties. The challenge then becomes quantifying and locating the dopant atoms within each layer in order to better understand and fine-tune the desired properties. Here we report the synthesis of selenium substitutionally doped molybdenum disulfide atomic layers, with a broad range of selenium concentrations, resulting in band gap modulations of over 0.2 eV. Atomic scale chemical analysis using Z-contrast imaging provides direct maps of the dopant atom distribution in individual MoS2 layers and hence a measure of the local band gaps. Furthermore, in a bilayer structure, the dopant distribution of each layer is imaged independently. We demonstrate that each layer in the bilayer contains similar doping levels, randomly distributed, providing new insights into the growth mechanism and alloying behavior in two-dimensional dichalcogenide atomic layers. The results show that growth of uniform, ternary, two-dimensional dichalcogenide alloy films with tunable electronic properties is feasible.

  8. Unfolding the band structure of non-crystalline photonic band gap materials

    PubMed Central

    Tsitrin, Samuel; Williamson, Eric Paul; Amoah, Timothy; Nahal, Geev; Chan, Ho Leung; Florescu, Marian; Man, Weining

    2015-01-01

    Non-crystalline photonic band gap (PBG) materials have received increasing attention, and sizeable PBGs have been reported in quasi-crystalline structures and, more recently, in disordered structures. Band structure calculations for periodic structures produce accurate dispersion relations, which determine group velocities, dispersion, density of states and iso-frequency surfaces, and are used to predict a wide-range of optical phenomena including light propagation, excited-state decay rates, temporal broadening or compression of ultrashort pulses and complex refraction phenomena. However, band calculations for non-periodic structures employ large super-cells of hundreds to thousands building blocks, and provide little useful information other than the PBG central frequency and width. Using stereolithography, we construct cm-scale disordered PBG materials and perform microwave transmission measurements, as well as finite-difference time-domain (FDTD) simulations. The photonic dispersion relations are reconstructed from the measured and simulated phase data. Our results demonstrate the existence of sizeable PBGs in these disordered structures and provide detailed information of the effective band diagrams, dispersion relation, iso-frequency contours, and their angular dependence. Slow light phenomena are also observed in these structures near gap frequencies. This study introduces a powerful tool to investigate photonic properties of non-crystalline structures and provides important effective dispersion information, otherwise difficult to obtain. PMID:26289434

  9. Single-junction solar cells with the optimum band gap for terrestrial concentrator applications

    DOEpatents

    Wanlass, Mark W.

    1994-01-01

    A single-junction solar cell having the ideal band gap for terrestrial concentrator applications. Computer modeling studies of single-junction solar cells have shown that the presence of absorption bands in the direct spectrum has the effect of "pinning" the optimum band gap for a wide range of operating conditions at a value of 1.14.+-.0.02 eV. Efficiencies exceeding 30% may be possible at high concentration ratios for devices with the ideal band gap.

  10. Half-oxidized phosphorene: band gap and elastic properties modulation.

    PubMed

    Drissi, L B; Sadki, S; Sadki, K

    2016-04-13

    Based on a first principles approach, we study structural, electronic and elastic properties, as well as stabilities of all possible half-oxidized phosphorene conformers. Stability analysis reveals that oxygen chemisorption is an exothermic process in the six configurations despite the formation of interstitial oxygen bridges in three of them. Electronic structure calculations show that oxidation induces a band gap modulation ranging between 0.54 and 1.57 eV in the generalized gradient approximation corrected to 1.19 and 2.88 eV using GW. The mechanical response of the conformers is sensitively dependent on direction and indicates that the new derivatives are incompressible materials and one configuration has an auxetic behavior. The present results provide a basis for tailoring the electronic and elastic properties of phosphorene via half oxidation. PMID:26964522

  11. Half-oxidized phosphorene: band gap and elastic properties modulation

    NASA Astrophysics Data System (ADS)

    Drissi, L. B.; Sadki, S.; Sadki, K.

    2016-04-01

    Based on a first principles approach, we study structural, electronic and elastic properties, as well as stabilities of all possible half-oxidized phosphorene conformers. Stability analysis reveals that oxygen chemisorption is an exothermic process in the six configurations despite the formation of interstitial oxygen bridges in three of them. Electronic structure calculations show that oxidation induces a band gap modulation ranging between 0.54 and 1.57 eV in the generalized gradient approximation corrected to 1.19 and 2.88 eV using GW. The mechanical response of the conformers is sensitively dependent on direction and indicates that the new derivatives are incompressible materials and one configuration has an auxetic behavior. The present results provide a basis for tailoring the electronic and elastic properties of phosphorene via half oxidation.

  12. Voltage-Matched, Monolithic, Multi-Band-Gap Devices

    DOEpatents

    Wanlass, M. W.; Mascarenhas, A.

    2006-08-22

    Monolithic, tandem, photonic cells include at least a first semiconductor layer and a second semiconductor layer, wherein each semiconductor layer includes an n-type region, a p-type region, and a given band-gap energy. Formed within each semiconductor layer is a string of electrically connected photonic sub-cells. By carefully selecting the numbers of photonic sub-cells in the first and second layer photonic sub-cell string(s), and by carefully selecting the manner in which the sub-cells in a first and second layer photonic sub-cell string(s) are electrically connected, each of the first and second layer sub-cell strings may be made to achieve one or more substantially identical electrical characteristics.

  13. Introducing Defects in Photonic Band-Gap (PBG) Crystals

    SciTech Connect

    Johnson, Elliott C.; /North Dakota State U. /SLAC

    2007-11-07

    Photonic Band-Gap (PBG) fibers are a periodic array of optical materials arranged in a lattice called a photonic crystal. The use of PBG fibers for particle acceleration is being studied by the Advanced Accelerator Research Department (AARD) at SLAC. By introducing defects in such fibers, e.g. removing one or more capillaries from a hexagonal lattice, spatially confined modes suitable for particle acceleration may be created. The AARD has acquired several test samples of PBG fiber arrays with varying refractive index, capillary size, and length from an external vendor for testing. The PBGs were inspected with a microscope and characteristics of the capillaries including radii, spacing, and errors in construction were determined. Transmission tests were performed on these samples using a broad-range spectrophotometer. In addition, detailed E-field simulations of different PBG configurations were done using the CUDOS and RSOFT codes. Several accelerating modes for different configurations were found and studied in detail.

  14. Voltage-matched, monolithic, multi-band-gap devices

    DOEpatents

    Wanlass, Mark W.; Mascarenhas, Angelo

    2006-08-22

    Monolithic, tandem, photonic cells include at least a first semiconductor layer and a second semiconductor layer, wherein each semiconductor layer includes an n-type region, a p-type region, and a given band-gap energy. Formed within each semiconductor layer is a sting of electrically connected photonic sub-cells. By carefully selecting the numbers of photonic sub-cells in the first and second layer photonic sub-cell string(s), and by carefully selecting the manner in which the sub-cells in a first and second layer photonic sub-cell string(s) are electrically connected, each of the first and second layer sub-cell strings may be made to achieve one or more substantially identical electrical characteristics.

  15. Toward Cove-Edged Low Band Gap Graphene Nanoribbons

    PubMed Central

    2015-01-01

    Graphene nanoribbons (GNRs), defined as nanometer-wide strips of graphene, have attracted increasing attention as promising candidates for next-generation semiconductors. Here, we demonstrate a bottom-up strategy toward novel low band gap GNRs (Eg = 1.70 eV) with a well-defined cove-type periphery both in solution and on a solid substrate surface with chrysene as the key monomer. Corresponding cyclized chrysene-based oligomers consisting of the dimer and tetramer are obtained via an Ullmann coupling followed by oxidative intramolecular cyclodehydrogenation in solution, and much higher GNR homologues via on-surface synthesis. These oligomers adopt nonplanar structures due to the steric repulsion between the two C–H bonds at the inner cove position. Characterizations by single crystal X-ray analysis, UV–vis absorption spectroscopy, NMR spectroscopy, and scanning tunneling microscopy (STM) are described. The interpretation is assisted by density functional theory (DFT) calculations. PMID:25909566

  16. About the linewidth of cyclotron resonance in band-gap graphene

    NASA Astrophysics Data System (ADS)

    Kryuchkov, S. V.; Kukhar', E. I.

    2015-01-01

    The critical amplitude of circularly polarized electromagnetic wave when the hysteresis of cyclotron absorption takes place, was found for band-gap graphene. The dependence of critical amplitude on the gap value and on the relaxation time was investigated. The conditions of applicability of linear theory describing the electromagnetic response of band-gap graphene in a non-zero magnetic field were found. The power of the circularly polarized electromagnetic radiation absorbed by band-gap graphene in the presence of a magnetic field was calculated. The linewidth of cyclotron absorption was shown to be not zero even for pure band-gap graphene.

  17. Hypersonic crystal band gaps in Ni/Cu superlattice nanowire arrays

    NASA Astrophysics Data System (ADS)

    Hu, Jia-Guang; Shen, Tie

    2016-03-01

    The hexagonal and tetragonal ordered arrays were prepared by Ni/Cu superlattice nanowires on the porous anodic alumina membrane template, and their phonon band structures were calculated by using the plane wave expansion method. Numerical results show that the hypersonic band gaps can be acquired by adjusting the structural parameters. Along the different wave-vector directions, the width and position of band gap would vary. If the nanowires'filling fraction is increased continuously, the width of the first band gap firstly increases and then decreases within a certain range. The height of superlattice nanowire elementary unit can only affect the width of band gap within a quite narrow range. When the height of elementary unit remains unchanged, the decrease of the Cu-component ratio can contribute to the formation of a wider band gap. Additionally, the wide band gap is more easily formed in tetragonal structure than in hexagonal structure.

  18. II-VI wide band gap semiconductors under hydrostatic pressure

    NASA Astrophysics Data System (ADS)

    Baquero, R.; Decoss, R.; Olguin, D.

    1993-08-01

    We set an analytical expression for the gap as a function of hydrostatic deformation, E(sub g)(epsilon), by diagonalizing in Gamma the corresponding empirical tight-binding Hamiltonian (ETBH). In the ETBH we use the well known d(exp -2) Harrison scaling law (HSL) to adjust the TB parameter (TBP) to the changes in interatomic distances. We do not consider cation-anion charge transfer. We calculate E(sub g)(epsilon) for wide band gap II-VI semiconductors with zincblende crystal structure for deformations under pressure up to -5 percent. Results are in good agreement with experiment for the compounds of lower ionicity but deviate as the ionicity of the compound increases. This is due to the neglect of charge transfer which should be included self-consistently. Within the approximation we always find a positive second derivative of E(sub g)(epsilon) with respect to epsilon, independent of the material. Furthermore, the inclusion of deviations from HSL appear to be unimportant to this problem.

  19. Modeling of Photonic Band Gap Crystals and Applications

    SciTech Connect

    Ihab Fathy El-Kady

    2002-08-27

    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

  20. High-Power Fiber Lasers Using Photonic Band Gap Materials

    NASA Technical Reports Server (NTRS)

    DiDomenico, Leo; Dowling, Jonathan

    2005-01-01

    High-power fiber lasers (HPFLs) would be made from photonic band gap (PBG) materials, according to the proposal. Such lasers would be scalable in the sense that a large number of fiber lasers could be arranged in an array or bundle and then operated in phase-locked condition to generate a superposition and highly directed high-power laser beam. It has been estimated that an average power level as high as 1,000 W per fiber could be achieved in such an array. Examples of potential applications for the proposed single-fiber lasers include welding and laser surgery. Additionally, the bundled fibers have applications in beaming power through free space for autonomous vehicles, laser weapons, free-space communications, and inducing photochemical reactions in large-scale industrial processes. The proposal has been inspired in part by recent improvements in the capabilities of single-mode fiber amplifiers and lasers to produce continuous high-power radiation. In particular, it has been found that the average output power of a single strand of a fiber laser can be increased by suitably changing the doping profile of active ions in its gain medium to optimize the spatial overlap of the electromagnetic field with the distribution of active ions. Such optimization minimizes pump power losses and increases the gain in the fiber laser system. The proposal would expand the basic concept of this type of optimization to incorporate exploitation of the properties (including, in some cases, nonlinearities) of PBG materials to obtain power levels and efficiencies higher than are now possible. Another element of the proposal is to enable pumping by concentrated sunlight. Somewhat more specifically, the proposal calls for exploitation of the properties of PBG materials to overcome a number of stubborn adverse phenomena that have impeded prior efforts to perfect HPFLs. The most relevant of those phenomena is amplified spontaneous emission (ASE), which causes saturation of gain and power

  1. Micro-cavity lasers with large device size for directional emission

    NASA Astrophysics Data System (ADS)

    Yan, Chang-ling; Li, Peng; Shi, Jian-wei; Feng, Yuan; Hao, Yong-qin; Zhu, Dongda

    2014-10-01

    Optical micro-cavity structures, which can confine light in a small mode volume with high quality factors, have become an important platform not only for optoelectronic applications with densely integrated optical components, but also for fundamental studies such as cavity quantum electrodynamics and nonlinear optical processes. Micro-cavity lasers with directional emission feature are becoming a promising resonator for the compact laser application. In this paper, we presented the limason-shaped cavity laser with large device size, and fabricated this type of micro-cavity laser with quantum cascade laser material. The micro-cavity laser with large device size was fabricated by using InP based InGaAs/InAlAs quantum cascade lasers material at about 10um emitting wavelength, and the micro-cavity lasers with the large device size were manufactured and characterized with light output power, threshold current, and the far-field pattern.

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

    NASA Astrophysics Data System (ADS)

    Wang, Ting; Sheng, Mei-Ping; Qin, Qing-Hua

    2016-02-01

    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.

  3. Ultra-wide acoustic band gaps in pillar-based phononic crystal strips

    SciTech Connect

    Coffy, Etienne Lavergne, Thomas; Addouche, Mahmoud; Euphrasie, Sébastien; Vairac, Pascal; Khelif, Abdelkrim

    2015-12-07

    An original approach for designing a one dimensional phononic crystal strip with an ultra-wide band gap is presented. The strip consists of periodic pillars erected on a tailored beam, enabling the generation of a band gap that is due to both Bragg scattering and local resonances. The optimized combination of both effects results in the lowering and the widening of the main band gap, ultimately leading to a gap-to-midgap ratio of 138%. The design method used to improve the band gap width is based on the flattening of phononic bands and relies on the study of the modal energy distribution within the unit cell. The computed transmission through a finite number of periods corroborates the dispersion diagram. The strong attenuation, in excess of 150 dB for only five periods, highlights the interest of such ultra-wide band gap phononic crystal strips.

  4. Optimization of band gaps of 2D photonic crystals by the rapid generic algorithm

    NASA Astrophysics Data System (ADS)

    Sun, Yun-tao

    2011-01-01

    Based on the rapid genetic algorithm (RGA), the band gap structures of square lattices with square scatters are optimized. In the optimizing process, gene codes are used to express square scatters and the fitting function adopts the relative values of the largest absolute photonic band gaps (PBGs). By changing the value of filling factor, three cell forms with large photonic band gaps are obtained. In addition, the comparison between the rapid genetic algorithm and the general genetic algorithm (GGA) is analyzed.

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

    SciTech Connect

    Inaoka, Takeshi Furukawa, Takuro; Toma, Ryo; Yanagisawa, Susumu

    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.

  6. Band gap engineering in silicene: A theoretical study of density functional tight-binding theory

    NASA Astrophysics Data System (ADS)

    Zaminpayma, Esmaeil; Nayebi, Payman

    2016-10-01

    In this work, we performed first principles calculations based on self-consistent charge density functional tight-binding to investigate different mechanisms of band gap tuning of silicene. We optimized structures of silicene sheet, functionalized silicene with H, CH3 and F groups and nanoribbons with the edge of zigzag and armchair. Then we calculated electronic properties of silicene, functionalized silicene under uniaxial elastic strain, silicene nanoribbons and silicene under external electrical fields. It is found that the bond length and buckling value for relaxed silicene is agreeable with experimental and other theoretical values. Our results show that the band gap opens by functionalization of silicene. Also, we found that the direct band gap at K point for silicene changed to the direct band gap at the gamma point. Also, the functionalized silicene band gap decrease with increasing of the strain. For all sizes of the zigzag silicene nanoribbons, the band gap is near zero, while an oscillating decay occurs for the band gap of the armchair nanoribbons with increasing the nanoribbons width. At finally, it can be seen that the external electric field can open the band gap of silicene. We found that by increasing the electric field magnitude the band gap increases.

  7. Acoustic Band Gap Formation in Two-Dimensional Locally Resonant Sonic Crystals Comprised of Helmholtz Resonators

    NASA Astrophysics Data System (ADS)

    Chalmers, L.; Elford, D. P.; Kusmartsev, F. V.; Swallowe, G. M.

    2010-12-01

    We present a new type of sonic crystal technology offering a novel method of achieving broad acoustic band gaps. The proposed design of a locally resonating sonic crystal (LRSC) is constructed from "C"-shaped Helmholtz resonators as opposed to traditional solid scattering units. This unique construction enables a two band gap system to be generated in which the first -- a Bragg type band gap, arises due to the periodic nature of the crystal, whilst the second gap results from resonance of the air column within the resonators. The position of this secondary band gap is found to be dependent upon the dimensions of the resonating cavity. The band gap formation is investigated theoretically using finite element methods, and confirmed through experimental testing. It is noted that the resonance band gaps detected cover a much broader frequency range (in the order of kHz) than has been achieved to date. In addition the possibility of overlapping such a wide band gap with the characteristic Bragg gap generated by the structure itself could yield gaps of even greater range. A design of sonic crystal is proposed, that comprises of several resonators with differing cavity sizes. Such a structure generates multiple resonance gaps corresponding to the various resonator sizes, which may be overlapped to form yet larger band gaps. This multiple resonance gap system can occur in two configurations. Firstly a simple mixed array can be created by alternating resonator sizes in the array and secondly using a System coined the Matryoshka (Russian doll) array in which the resonators are distributed inside one another. The proposed designs of LRSC's offer a real potential for acoustic shielding using sonic crystals, as both the size and position of the band gaps generated can be controlled. This is an application which has been suggested and investigated for several years with little progress. Furthermore the frequency region attenuated by resonance is unrelated to the crystals lattice

  8. Acoustic Band Gap Formation in Two-Dimensional Locally Resonant Sonic Crystals Comprised of Helmholtz Resonators

    NASA Astrophysics Data System (ADS)

    Chalmers, L.; Elford, D. P.; Kusmartsev, F. V.; Swallowe, G. M.

    We present a new type of sonic crystal technology offering a novel method of achieving broad acoustic band gaps. The proposed design of a locally resonating sonic crystal (LRSC) is constructed from "C"-shaped Helmholtz resonators as opposed to traditional solid scattering units. This unique construction enables a two band gap system to be generated in which the first — a Bragg type band gap, arises due to the periodic nature of the crystal, whilst the second gap results from resonance of the air column within the resonators. The position of this secondary band gap is found to be dependent upon the dimensions of the resonating cavity. The band gap formation is investigated theoretically using finite element methods, and confirmed through experimental testing. It is noted that the resonance band gaps detected cover a much broader frequency range (in the order of kHz) than has been achieved to date. In addition the possibility of overlapping such a wide band gap with the characteristic Bragg gap generated by the structure itself could yield gaps of even greater range. A design of sonic crystal is proposed, that comprises of several resonators with differing cavity sizes. Such a structure generates multiple resonance gaps corresponding to the various resonator sizes, which may be overlapped to form yet larger band gaps. This multiple resonance gap system can occur in two configurations. Firstly a simple mixed array can be created by alternating resonator sizes in the array and secondly using a system coined the Matryoshka (Russian doll) array in which the resonators are distributed inside one another. The proposed designs of LRSC's offer a real potential for acoustic shielding using sonic crystals, as both the size and position of the band gaps generated can be controlled. This is an application which has been suggested and investigated for several years with little progress. Furthermore the frequency region attenuated by resonance is unrelated to the crystals

  9. Proposed strategy to sort semiconducting nanotubes by band-gap

    NASA Astrophysics Data System (ADS)

    Narayan, V.

    2007-01-01

    We propose a strategy that uses a tunable infra-red source and an alternating non-linear potential defined by an electrode to sort a suspension of assorted semiconducting nanotubes. The band-gap scales with the inverse of the nanotube diameter, hence the infra-red frequency can be tuned to create excitons in some of the nanotubes; these excitons will be polarized by the potential. Since, a polarized exciton is a dipole, the excited nanotubes will experience a net force and may then diffuse towards the electrode, unlike the other nanotubes. We discuss experimental parameters such as IR intensity, electrode design, and potential frequency for a pilot experiment to sort nanotubes with lengths ≈0.5 μm. The basic physics of the system has been illustrated using a Hartree model applied to nanotubes with nanoscale lengths. The calculated exciton binding energy suddenly drops to zero and the force on the nanotube increases dramatically when the exciton disassociates as the nanotube moves towards the electrode. The quantum adiabatic theorem shows that excitons will be adiabatically polarized for potential frequencies typical for experiments ≈1-10 MHz. The analysis indicates that the manipulation of nanotubes with nanometer lengths requires nanoscale electrodes.

  10. Photonic-Band-Gap Traveling-Wave Gyrotron Amplifier

    PubMed Central

    Nanni, E. A.; Lewis, S. M.; Shapiro, M. A.; Griffin, R. G.; Temkin, R. J.

    2014-01-01

    We report the experimental demonstration of a gyrotron traveling-wave-tube amplifier at 250 GHz that uses a photonic band gap (PBG) interaction circuit. The gyrotron amplifier achieved a peak small signal gain of 38 dB and 45 W output power at 247.7 GHz with an instantaneous −3 dB bandwidth of 0.4 GHz. The amplifier can be tuned for operation from 245–256 GHz. The widest instantaneous −3 dB bandwidth of 4.5 GHz centered at 253.25 GHz was observed with a gain of 24 dB. The PBG circuit provides stability from oscillations by supporting the propagation of transverse electric (TE) modes in a narrow range of frequencies, allowing for the confinement of the operating TE03-like mode while rejecting the excitation of oscillations at nearby frequencies. This experiment achieved the highest frequency of operation for a gyrotron amplifier; at present, there are no other amplifiers in this frequency range that are capable of producing either high gain or high output power. This result represents the highest gain observed above 94 GHz and the highest output power achieved above 140 GHz by any conventional-voltage vacuum electron device based amplifier. PMID:24476286

  11. Phononic band gap and mechanical anisotropy in spider silk

    NASA Astrophysics Data System (ADS)

    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. Inverse band design of SiGe superlattices with direct band-gaps

    NASA Astrophysics Data System (ADS)

    D'Avezac, Mayeul; Luo, Jun-Wei; Zunger, Alex; Chanier, Thomas

    2011-03-01

    Integrating optoelectronic functionalities directly into the mature Silicon-Germanium technology base would prove invaluable for many applications. Unfortunately, both Si and Ge display indirect band-gaps unsuitable for optical applications. It was previously shown (Zachai et al. PRL 64 (1990)) that epitaxially grown [ (Si)n (Ge)m ]p (i. e. a single repeat unit) grown on Si can form direc-gap heterostructures with weak optical transitions as a result of zone folding and quantum confinement. The much richer space of multiple-period superlattices [ (Si)n1 (Ge)n2 (Si)n3 (Ge)n4 ...GenN ]p has not been considered. If M = ∑ni is the total number of monolayers, then there are, roughly, 2M different possible superlattices. To explore this large space, we combine a (i) genetic algorithm for effective configurational search with (ii) empirical pseudopotential designed to accurately reproduce the inter-valley and spin-orbit splittings, as well as hydrostatic and biaxial strains. We will present multiple-period SiGe superlattices with large electric dipole moments and direct gaps at Γ yielded by this search. This work is supported through the Center for Inverse Design, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences.

  13. Large band gaps in radial phononic crystal structure with round mass block

    NASA Astrophysics Data System (ADS)

    Gao, Nansha; Wu, Jiu Hui; Jing, Li; Lu, Kuan; Yu, Lie

    2016-06-01

    Using the finite element method, we theoretically study the vibration properties of radial phononic crystal (RPC) structure with round mass block. The band structures, transmission spectra, and displacement fields of eigenmode are given to estimate the starting and cut-off frequency of band gaps. Compared to the contrast structure, numerical calculation results show that RPC structure with round mass block can yield several band gaps below 150 kHz. The physical mechanism of band gaps are attributed to the coupling between the longitudinal vibration in round mass block and vibrations in outer frame or coating layer. By changing geometrical dimensions r of round mass block, we can shift the location and width of band gaps. Significantly, as the increase of geometric parameter ratio a1/a2, band width shifts and the more new band gaps appear; the more bands become flat at this moment because of the stronger multiple vibration coupling effect plays a more prominent role in the opening of band gaps. These vibration properties of RPC structure with round mass block can potentially be applied to optimize band gaps, generate filters, and design acoustic devices.

  14. Narrow Band Gap Lead Sulfide Hole Transport Layers for Quantum Dot Photovoltaics.

    PubMed

    Zhang, Nanlin; Neo, Darren C J; Tazawa, Yujiro; Li, Xiuting; Assender, Hazel E; Compton, Richard G; Watt, Andrew A R

    2016-08-24

    The band structure of colloidal quantum dot (CQD) bilayer heterojunction solar cells is optimized using a combination of ligand modification and QD band gap control. Solar cells with power conversion efficiencies of up to 9.33 ± 0.50% are demonstrated by aligning the absorber and hole transport layers (HTL). Key to achieving high efficiencies is optimizing the relative position of both the valence band and Fermi energy at the CQD bilayer interface. By comparing different band gap CQDs with different ligands, we find that a smaller band gap CQD HTL in combination with a more p-type-inducing CQD ligand is found to enhance hole extraction and hence device performance. We postulate that the efficiency improvements observed are largely due to the synergistic effects of narrower band gap QDs, causing an upshift of valence band position due to 1,2-ethanedithiol (EDT) ligands and a lowering of the Fermi level due to oxidation.

  15. Narrow Band Gap Lead Sulfide Hole Transport Layers for Quantum Dot Photovoltaics.

    PubMed

    Zhang, Nanlin; Neo, Darren C J; Tazawa, Yujiro; Li, Xiuting; Assender, Hazel E; Compton, Richard G; Watt, Andrew A R

    2016-08-24

    The band structure of colloidal quantum dot (CQD) bilayer heterojunction solar cells is optimized using a combination of ligand modification and QD band gap control. Solar cells with power conversion efficiencies of up to 9.33 ± 0.50% are demonstrated by aligning the absorber and hole transport layers (HTL). Key to achieving high efficiencies is optimizing the relative position of both the valence band and Fermi energy at the CQD bilayer interface. By comparing different band gap CQDs with different ligands, we find that a smaller band gap CQD HTL in combination with a more p-type-inducing CQD ligand is found to enhance hole extraction and hence device performance. We postulate that the efficiency improvements observed are largely due to the synergistic effects of narrower band gap QDs, causing an upshift of valence band position due to 1,2-ethanedithiol (EDT) ligands and a lowering of the Fermi level due to oxidation. PMID:27421066

  16. Wind Tunnel Testing of Various Disk-Gap-Band Parachutes

    NASA Technical Reports Server (NTRS)

    Cruz, Juan R.; Mineck, Raymond E.; Keller, Donald F.; Bobskill, Maria V.

    2003-01-01

    Two Disk-Gap-Band model parachute designs were tested in the NASA Langley Transonic Dynamics Tunnel. The purposes of these tests were to determine the drag and static stability coefficients of these two model parachutes at various subsonic Mach numbers in support of the Mars Exploration Rover mission. The two model parachute designs were designated 1.6 Viking and MPF. These model parachute designs were chosen to investigate the tradeoff between drag and static stability. Each of the parachute designs was tested with models fabricated from MIL-C-7020 Type III or F-111 fabric. The reason for testing model parachutes fabricated with different fabrics was to evaluate the effect of fabric permeability on the drag and static stability coefficients. Several improvements over the Viking-era wind tunnel tests were implemented in the testing procedures and data analyses. Among these improvements were corrections for test fixture drag interference and blockage effects, and use of an improved test fixture for measuring static stability coefficients. The 1.6 Viking model parachutes had drag coefficients from 0.440 to 0.539, while the MPF model parachutes had drag coefficients from 0.363 to 0.428. The 1.6 Viking model parachutes had drag coefficients 18 to 22 percent higher than the MPF model parachute for equivalent fabric materials and test conditions. Model parachutes of the same design tested at the same conditions had drag coefficients approximately 11 to 15 percent higher when manufactured from F-111 fabric as compared to those fabricated from MIL-C-7020 Type III fabric. The lower fabric permeability of the F-111 fabric was the source of this difference. The MPF model parachutes had smaller absolute statically stable trim angles of attack as compared to the 1.6 Viking model parachutes for equivalent fabric materials and test conditions. This was attributed to the MPF model parachutes larger band height to nominal diameter ratio. For both designs, model parachutes

  17. Opening Loads Analyses for Various Disk-Gap-Band Parachutes

    NASA Technical Reports Server (NTRS)

    Cruz, J. R.; Kandis, M.; Witkowski, A.

    2003-01-01

    Detailed opening loads data is presented for 18 tests of Disk-Gap-Band (DGB) parachutes of varying geometry with nominal diameters ranging from 43.2 to 50.1 ft. All of the test parachutes were deployed from a mortar. Six of these tests were conducted via drop testing with drop test vehicles weighing approximately 3,000 or 8,000 lb. Twelve tests were conducted in the National Full-Scale Aerodynamics Complex 80- by 120-foot wind tunnel at the NASA Ames Research Center. The purpose of these tests was to structurally qualify the parachute for the Mars Exploration Rover mission. A key requirement of all tests was that peak parachute load had to be reached at full inflation to more closely simulate the load profile encountered during operation at Mars. Peak loads measured during the tests were in the range from 12,889 to 30,027 lb. Of the two test methods, the wind tunnel tests yielded more accurate and repeatable data. Application of an apparent mass model to the opening loads data yielded insights into the nature of these loads. Although the apparent mass model could reconstruct specific tests with reasonable accuracy, the use of this model for predictive analyses was not accurate enough to set test conditions for either the drop or wind tunnel tests. A simpler empirical model was found to be suitable for predicting opening loads for the wind tunnel tests to a satisfactory level of accuracy. However, this simple empirical model is not applicable to the drop tests.

  18. Stacking orders induced direct band gap in bilayer MoSe2-WSe2 lateral heterostructures

    PubMed Central

    Hu, Xiaohui; Kou, Liangzhi; Sun, Litao

    2016-01-01

    The direct band gap of monolayer semiconducting transition-metal dichalcogenides (STMDs) enables a host of new optical and electrical properties. However, bilayer STMDs are indirect band gap semiconductors, which limits its applicability for high-efficiency optoelectronic devices. Here, we report that the direct band gap can be achieved in bilayer MoSe2-WSe2 lateral heterostructures by alternating stacking orders. Specifically, when Se atoms from opposite layers are stacked directly on top of each other, AA and A’B stacked heterostructures show weaker interlayer coupling, larger interlayer distance and direct band gap. Whereas, when Se atoms from opposite layers are staggered, AA’, AB and AB’ stacked heterostructures exhibit stronger interlayer coupling, shorter interlayer distance and indirect band gap. Thus, the direct/indirect band gap can be controllable in bilayer MoSe2-WSe2 lateral heterostructures. In addition, the calculated sliding barriers indicate that the stacking orders of bilayer MoSe2-WSe2 lateral heterostructures can be easily formed by sliding one layer with respect to the other. The novel direct band gap in bilayer MoSe2-WSe2 lateral heterostructures provides possible application for high-efficiency optoelectronic devices. The results also show that the stacking order is an effective strategy to induce and tune the band gap of layered STMDs. PMID:27528196

  19. Maximizing phononic band gaps in piezocomposite materials by means of topology optimization.

    PubMed

    Vatanabe, Sandro L; Paulino, Glaucio H; Silva, Emílio C N

    2014-08-01

    Phononic crystals (PCs) can exhibit phononic band gaps within which sound and vibrations at certain frequencies do not propagate. In fact, PCs with large band gaps are of great interest for many applications, such as transducers, elastic/acoustic filters, noise control, and vibration shields. Previous work in the field concentrated on PCs made of elastic isotropic materials; however, band gaps can be enlarged by using non-isotropic materials, such as piezoelectric materials. Because the main property of PCs is the presence of band gaps, one possible way to design microstructures that have a desired band gap is through topology optimization. Thus in this work, the main objective is to maximize the width of absolute elastic wave band gaps in piezocomposite materials designed by means of topology optimization. For band gap calculation, the finite element analysis is implemented with Bloch-Floquet theory to solve the dynamic behavior of two-dimensional piezocomposite unit cells. Higher order frequency branches are investigated. The results demonstrate that tunable phononic band gaps in piezocomposite materials can be designed by means of the present methodology.

  20. Stacking orders induced direct band gap in bilayer MoSe2-WSe2 lateral heterostructures.

    PubMed

    Hu, Xiaohui; Kou, Liangzhi; Sun, Litao

    2016-08-16

    The direct band gap of monolayer semiconducting transition-metal dichalcogenides (STMDs) enables a host of new optical and electrical properties. However, bilayer STMDs are indirect band gap semiconductors, which limits its applicability for high-efficiency optoelectronic devices. Here, we report that the direct band gap can be achieved in bilayer MoSe2-WSe2 lateral heterostructures by alternating stacking orders. Specifically, when Se atoms from opposite layers are stacked directly on top of each other, AA and A'B stacked heterostructures show weaker interlayer coupling, larger interlayer distance and direct band gap. Whereas, when Se atoms from opposite layers are staggered, AA', AB and AB' stacked heterostructures exhibit stronger interlayer coupling, shorter interlayer distance and indirect band gap. Thus, the direct/indirect band gap can be controllable in bilayer MoSe2-WSe2 lateral heterostructures. In addition, the calculated sliding barriers indicate that the stacking orders of bilayer MoSe2-WSe2 lateral heterostructures can be easily formed by sliding one layer with respect to the other. The novel direct band gap in bilayer MoSe2-WSe2 lateral heterostructures provides possible application for high-efficiency optoelectronic devices. The results also show that the stacking order is an effective strategy to induce and tune the band gap of layered STMDs.

  1. Stacking orders induced direct band gap in bilayer MoSe2-WSe2 lateral heterostructures

    NASA Astrophysics Data System (ADS)

    Hu, Xiaohui; Kou, Liangzhi; Sun, Litao

    2016-08-01

    The direct band gap of monolayer semiconducting transition-metal dichalcogenides (STMDs) enables a host of new optical and electrical properties. However, bilayer STMDs are indirect band gap semiconductors, which limits its applicability for high-efficiency optoelectronic devices. Here, we report that the direct band gap can be achieved in bilayer MoSe2-WSe2 lateral heterostructures by alternating stacking orders. Specifically, when Se atoms from opposite layers are stacked directly on top of each other, AA and A’B stacked heterostructures show weaker interlayer coupling, larger interlayer distance and direct band gap. Whereas, when Se atoms from opposite layers are staggered, AA’, AB and AB’ stacked heterostructures exhibit stronger interlayer coupling, shorter interlayer distance and indirect band gap. Thus, the direct/indirect band gap can be controllable in bilayer MoSe2-WSe2 lateral heterostructures. In addition, the calculated sliding barriers indicate that the stacking orders of bilayer MoSe2-WSe2 lateral heterostructures can be easily formed by sliding one layer with respect to the other. The novel direct band gap in bilayer MoSe2-WSe2 lateral heterostructures provides possible application for high-efficiency optoelectronic devices. The results also show that the stacking order is an effective strategy to induce and tune the band gap of layered STMDs.

  2. Stacking orders induced direct band gap in bilayer MoSe2-WSe2 lateral heterostructures.

    PubMed

    Hu, Xiaohui; Kou, Liangzhi; Sun, Litao

    2016-01-01

    The direct band gap of monolayer semiconducting transition-metal dichalcogenides (STMDs) enables a host of new optical and electrical properties. However, bilayer STMDs are indirect band gap semiconductors, which limits its applicability for high-efficiency optoelectronic devices. Here, we report that the direct band gap can be achieved in bilayer MoSe2-WSe2 lateral heterostructures by alternating stacking orders. Specifically, when Se atoms from opposite layers are stacked directly on top of each other, AA and A'B stacked heterostructures show weaker interlayer coupling, larger interlayer distance and direct band gap. Whereas, when Se atoms from opposite layers are staggered, AA', AB and AB' stacked heterostructures exhibit stronger interlayer coupling, shorter interlayer distance and indirect band gap. Thus, the direct/indirect band gap can be controllable in bilayer MoSe2-WSe2 lateral heterostructures. In addition, the calculated sliding barriers indicate that the stacking orders of bilayer MoSe2-WSe2 lateral heterostructures can be easily formed by sliding one layer with respect to the other. The novel direct band gap in bilayer MoSe2-WSe2 lateral heterostructures provides possible application for high-efficiency optoelectronic devices. The results also show that the stacking order is an effective strategy to induce and tune the band gap of layered STMDs. PMID:27528196

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

    NASA Astrophysics Data System (ADS)

    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.

  4. Compositional dependence of the band gap in Ga(NAsP) quantum well heterostructures

    SciTech Connect

    Jandieri, K. Ludewig, P.; Wegele, T.; Beyer, A.; Kunert, B.; Springer, P.; Baranovskii, S. D.; Koch, S. W.; Volz, K.; Stolz, W.

    2015-08-14

    We present experimental and theoretical studies of the composition dependence of the direct band gap energy in Ga(NAsP)/GaP quantum well heterostructures grown on either (001) GaP- or Si-substrates. The theoretical description takes into account the band anti-crossing model for the conduction band as well as the modification of the valence subband structure due to the strain resulting from the pseudomorphic epitaxial growth on the respective substrate. The composition dependence of the direct band gap of Ga(NAsP) is obtained for a wide range of nitrogen and phosphorus contents relevant for laser applications on Si-substrate.

  5. Single-junction solar cells with the optimum band gap for terrestrial concentrator applications

    DOEpatents

    Wanlass, M.W.

    1994-12-27

    A single-junction solar cell is described having the ideal band gap for terrestrial concentrator applications. Computer modeling studies of single-junction solar cells have shown that the presence of absorption bands in the direct spectrum has the effect of ''pinning'' the optimum band gap for a wide range of operating conditions at a value of 1.14[+-]0.02 eV. Efficiencies exceeding 30% may be possible at high concentration ratios for devices with the ideal band gap. 7 figures.

  6. Band Gap Narrowing and Widening of ZnO Nanostructures and Doped Materials

    NASA Astrophysics Data System (ADS)

    Kamarulzaman, Norlida; Kasim, Muhd Firdaus; Rusdi, Roshidah

    2015-08-01

    Band gap change in doped ZnO is an observed phenomenon that is very interesting from the fundamental point of view. This work is focused on the preparation of pure and single phase nanostructured ZnO and Cu as well as Mn-doped ZnO for the purpose of understanding the mechanisms of band gap narrowing in the materials. ZnO, Zn0.99Cu0.01O and Zn0.99Mn0.01O materials were prepared using a wet chemistry method, and X-ray diffraction (XRD) results showed that all samples were pure and single phase. UV-visible spectroscopy showed that materials in the nanostructured state exhibit band gap widening with respect to their micron state while for the doped compounds exhibited band gap narrowing both in the nano and micron states with respect to the pure ZnO materials. The degree of band gap change was dependent on the doped elements and crystallite size. X-ray photoelectron spectroscopy (XPS) revealed that there were shifts in the valence bands. From both UV-visible and XPS spectroscopy, it was found that the mechanism for band gap narrowing was due to the shifting of the valance band maximum and conduction band minimum of the materials. The mechanisms were different for different samples depending on the type of dopant and dimensional length scales of the crystallites.

  7. Band Gap Narrowing and Widening of ZnO Nanostructures and Doped Materials.

    PubMed

    Kamarulzaman, Norlida; Kasim, Muhd Firdaus; Rusdi, Roshidah

    2015-12-01

    Band gap change in doped ZnO is an observed phenomenon that is very interesting from the fundamental point of view. This work is focused on the preparation of pure and single phase nanostructured ZnO and Cu as well as Mn-doped ZnO for the purpose of understanding the mechanisms of band gap narrowing in the materials. ZnO, Zn0.99Cu0.01O and Zn0.99Mn0.01O materials were prepared using a wet chemistry method, and X-ray diffraction (XRD) results showed that all samples were pure and single phase. UV-visible spectroscopy showed that materials in the nanostructured state exhibit band gap widening with respect to their micron state while for the doped compounds exhibited band gap narrowing both in the nano and micron states with respect to the pure ZnO materials. The degree of band gap change was dependent on the doped elements and crystallite size. X-ray photoelectron spectroscopy (XPS) revealed that there were shifts in the valence bands. From both UV-visible and XPS spectroscopy, it was found that the mechanism for band gap narrowing was due to the shifting of the valance band maximum and conduction band minimum of the materials. The mechanisms were different for different samples depending on the type of dopant and dimensional length scales of the crystallites.

  8. Band gap bowing and electron localization of (GaxIn1-x)N

    SciTech Connect

    Lee, Byounghak; Wang, Lin-Wang

    2006-05-09

    The band gap bowing and the electron localization ofGaxIn1-xN are calculated using both the local density approximation (LDA)and screened-exchange local density functional (sX-LDA) methods. Thecalculated sX-LDA band gaps are in good agreement with the experimentallyobserved values, with errors of -0.26 and 0.09 eV for bulk GaN and InN,respectively. The LDA band gap errors are 1.33 and 0.81 eV for GaN andInN, in order. In contrast to the gap itself, the band gap bowingparameter is found to be very similar in sX-LDA and LDA. We identify thelocalization of hole states in GaxIn1-xN alloys along In-N-In chains. Thepredicted localizationis stronger in sX-LDA.

  9. Tunable and Sizable Band Gap of Single Layer Graphene Sandwiched between Hexagonal Boron Nitride

    NASA Astrophysics Data System (ADS)

    Zheng, Jiaxin; Qu, Heruge; Liu, Qihang; Qin, Rui; Zhou, Jing; Yu, Dapeng; Gao, Zhengxiang; Lu, Jing; Luo, Guangfu; Nagase, Shigeru; Mei, Wai-Ning

    2012-02-01

    It is a big challenge to open a tunable and sizable band gap of single layer graphene without big loss in structural integrity and carrier mobility. By using density functional theory calculations, we show that the band gap of single layer graphene can be opened to 0.16 (without electrical field) and 0.34 eV (with a strong electrical field) when sandwiched between two hexagonal boron nitride single layers in a proper way. The zero-field band gaps are increased by about 50% when many-body effects are included. Ab initio quantum transport simulation of a dual-gated FET out of such a sandwich structure further confirms an electrical field-enhanced transport gap. The tunable and sizeable band gap and structural integrity render this sandwich structure a promising candidate for high-performance single layer graphene field effect transistors.

  10. Calculations of band gaps in polyaniline from theoretical studies of oligomers

    SciTech Connect

    Kwon, O.; McKee, M.L.

    2000-03-02

    Geometries and band gaps of polyaniline oligomers up to decamer have been systematically calculated and analyzed using various computational techniques such as molecular mechanics, semiempirical, and ab initio methods. On the basis of fully optimized geometries of neural and charged forms of polyaniline oligomers, excitation energies are calculated at the semiempirical ZINDO (INDO/S) level and extrapolated to the band gap value of the infinite chain. Band gaps are also approximately by extrapolating the HOMO/LUMO difference calculated at the density functional level (B3LYP/6--31G*). The SINDO//AM1 band gaps in the reduced and oxidized form of polyaniline (4.3 and 2.7 eV) are in good agreement with experimental values (3.8 {+-} 2 and 1.8 {+-} 3 eV, respectively). The doped form of polyaniline (two positive charges per four aniline units) has been computed with a spin-unrestricted method (UAM1) and the band gap approximated from an extrapolation of the tetramer and octamer. The calculated band gap of 1.3 eV (UZINDO//UAM1) is in good agreement with experiment (1.5 eV). The influence of ring torsional angle and interchain interaction on the band gap of the polyaniline system are also discussed.

  11. Low-frequency band gap mechanism of torsional vibration of lightweight elastic metamaterial shafts

    NASA Astrophysics Data System (ADS)

    Li, Lixia; Cai, Anjiang

    2016-07-01

    In this paper, the low-frequency band gap mechanism of torsional vibration is investigated for a kind of light elastic metamaterial (EM) shafts architecture comprised of a radial double-period element periodically as locally resonant oscillators with low frequency property. The dispersion relations are calculated by a method combining the transfer matrix and a lumped-mass method. The theoretical results agree well with finite method simulations, independent of the density of the hard material ring. The effects of the material parameters on the band gaps are further explored numerically. Our results show that in contrast to the traditional EM shaft, the weight of our proposed EM shaft can be reduced by 27% in the same band gap range while the vibration attenuation is kept unchanged, which is very convenient to instruct the potential engineering applications. Finally, the band edge frequencies of the lower band gaps for this light EM shaft are expressed analytically using physical heuristic models.

  12. Band gap states of V and Cr in 6H-silicon carbide

    NASA Astrophysics Data System (ADS)

    Achtziger, N.; Grillenberger, J.; Witthuhn, W.

    Band gap states of Ti, V and Cr in n-type 6H-SiC were investigated by radiotracer deep level transient spectroscopy (DLTS). Doping with the radioactive isotopes 48V and 51Cr was done by recoil implantation followed by annealing (1600 K). Repeated DLTS measurements during the elemental transmutation of these isotopes to 48Ti and 51V respectively revealed the corresponding concentration changes of band gap states. Thus, three levels were identified in the band gap: a Cr level at 0.54 eV and two V levels at 0.71 and 0.75 eV below the conduction band edge. There are no deep levels of Ti in the upper part of the band gap.

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

    NASA Astrophysics Data System (ADS)

    Qi, Jingshan; Li, Xiao; Qian, Xiaofeng

    2016-06-01

    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 Z2 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.

  14. Extending and lowing band gaps in one-dimensional phononic crystal strip with pillars and holes

    NASA Astrophysics Data System (ADS)

    Ma, Chunyang; Guo, Jianwen; Liu, Yongfu

    2015-12-01

    Effectiveness of extending and lowing gaps in one-dimensional phononic crystal strips is conducted by periodically patterning pillar-type strip with holes. Finite element method is applied to the hybrid unit to calculate band structures and eigen modes. Transmission spectra and displacement fields are investigated to confirm the gap effect in the studied hybrid strips. Numerical results show that, the one-dimensional hybrid strip can open lower and wider gaps. Compared with two-dimensional phononic crystal plate, band structures of phononic crystal strip show different group velocities and frequencies in low-order bands, different eigen modes of gap edge because of boundary condition difference. The effectiveness of modulating gaps with strip width is investigated. Gap degeneration happens to adjust lower gap edge downward. Besides, hybrid structure with double-side pillar leads to more resonance bands than that with single-side pillar. Vibration mode of pure pillar type structure located in lower edge of the gap of hybrid single-side pillar-type structure, and some resonance modes in the hole-type strip are reserved in hybrid single-side pillar structure. Resonance in hybrid double-side pillar structure is introduced by vibration of the double-pillar character, to create more flat bands. Furthermore, gap sensitivity to geometrical parameters of pillars and holes is also investigated.

  15. Multilayer-split-tube resonators with low-frequency band gaps in phononic crystals

    NASA Astrophysics Data System (ADS)

    Jing, Li; Wu, Jiu Hui; Guan, Dong; Gao, Nansha

    2014-09-01

    In this paper, low-frequency band gaps in two-dimensional Helmholtz resonant phononic crystals (PCs) composed of multilayer-split-tube resonators are investigated. The band structures, transmission spectra, and pressure field of the acoustic modes of these PCs are calculated by using a finite element method (FEM). The numerical results show that the first band gap of the structure is from 88 to 140 Hz. The transmission spectra are in accordance with those of the dispersion relation calculations. The acoustic modes of the bands are analyzed to reveal the nature of this phenomenon. It is found that the interaction between the local resonance and the traveling wave modes in proposed structure is responsible for the formation of the first band gap. The influences of the structural parameters on the band gaps are investigated by using FEM and the electrical circuit analogy. Numerical results show that the band gaps can be modulated in an even wider frequency range by changing the structural parameters, such as the rotation angle, the number of tubes, and the radius of the outer tube. The structural design results provide an effective way for phononic crystals to obtain the low-frequency band gaps, which have potential application in the low-frequency noise reduction.

  16. Compositional dependence of optical band gap and refractive index in lead and bismuth borate glasses

    SciTech Connect

    Mallur, Saisudha B.; Czarnecki, Tyler; Adhikari, Ashish; Babu, Panakkattu K.

    2015-08-15

    Highlights: • Refractive indices increase with increasing PbO/Bi{sub 2}O{sub 3} content. • Optical band gap arises due to direct forbidden transition. • Optical band gaps decrease with increasing PbO/Bi{sub 2}O{sub 3} content. • New empirical relation between the optical band gap and the refractive index. - Abstract: We prepared a series of lead and bismuth borate glasses by varying PbO/Bi{sub 2}O{sub 3} content and studied refractive index and optical band gap as a function of glass composition. Refractive indices were measured very accurately using a Brewster’s angle set up while the optical band gaps were determined by analyzing the optical absorption edge using the Mott–Davis model. Using the Lorentz–Lorentz method and the effective medium theory, we calculated the refractive indices and then compared them with the measured values. Bismuth borate glasses show better agreement between the calculated values of the refractive index and experimental values. We used a differential method based on Mott–Davis model to obtain the type of transition and optical band gap (E{sub opt}) which in turn was compared with the value of E{sub opt} obtained using the extinction coefficient. Our analysis shows that in both lead and bismuth borate glasses, the optical band gap arises due to direct forbidden transition. With increasing PbO/Bi{sub 2}O{sub 3} content, the absorption edge shifts toward longer wavelengths and the optical band gap decreases. This behavior can be explained in terms of changes to the Pb−O/Bi−O chemical bonds with glass composition. We obtained a new empirical relation between the optical band gap and the refractive index which can be used to accurately determine the electronic oxide polarizability in lead and bismuth oxide glasses.

  17. X-Band Photonic Band-Gap Accelerator Structure Breakdown Experiment

    SciTech Connect

    Marsh, Roark A.; Shapiro, Michael A.; Temkin, Richard J.; Dolgashev, Valery A.; Laurent, Lisa L.; Lewandowski, James R.; Yeremian, A.Dian; Tantawi, Sami G.; /SLAC

    2012-06-11

    In order to understand the performance of photonic band-gap (PBG) structures under realistic high gradient, high power, high repetition rate operation, a PBG accelerator structure was designed and tested at X band (11.424 GHz). The structure consisted of a single test cell with matching cells before and after the structure. The design followed principles previously established in testing a series of conventional pillbox structures. The PBG structure was tested at an accelerating gradient of 65 MV/m yielding a breakdown rate of two breakdowns per hour at 60 Hz. An accelerating gradient above 110 MV/m was demonstrated at a higher breakdown rate. Significant pulsed heating occurred on the surface of the inner rods of the PBG structure, with a temperature rise of 85 K estimated when operating in 100 ns pulses at a gradient of 100 MV/m and a surface magnetic field of 890 kA/m. A temperature rise of up to 250 K was estimated for some shots. The iris surfaces, the location of peak electric field, surprisingly had no damage, but the inner rods, the location of the peak magnetic fields and a large temperature rise, had significant damage. Breakdown in accelerator structures is generally understood in terms of electric field effects. These PBG structure results highlight the unexpected role of magnetic fields in breakdown. The hypothesis is presented that the moderate level electric field on the inner rods, about 14 MV/m, is enhanced at small tips and projections caused by pulsed heating, leading to breakdown. Future PBG structures should be built to minimize pulsed surface heating and temperature rise.

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

    NASA Astrophysics Data System (ADS)

    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.

  19. Monolithic phononic crystals with a surface acoustic band gap from surface phonon-polariton coupling.

    PubMed

    Yudistira, D; Boes, A; Djafari-Rouhani, B; Pennec, Y; Yeo, L Y; Mitchell, A; Friend, J R

    2014-11-21

    We theoretically and experimentally demonstrate the existence of complete surface acoustic wave band gaps in surface phonon-polariton phononic crystals, in a completely monolithic structure formed from a two-dimensional honeycomb array of hexagonal shape domain-inverted inclusions in single crystal piezoelectric Z-cut lithium niobate. The band gaps appear at a frequency of about twice the Bragg band gap at the center of the Brillouin zone, formed through phonon-polariton coupling. The structure is mechanically, electromagnetically, and topographically homogeneous, without any physical alteration of the surface, offering an ideal platform for many acoustic wave applications for photonics, phononics, and microfluidics.

  20. Engineering the electronic structure and band gap of boron nitride nanoribbon via external electric field

    NASA Astrophysics Data System (ADS)

    Chegel, Raad

    2016-06-01

    By using the third nearest neighbor modified tight binding (3NN-TB) method, the electronic structure and band gap of BNNRs under transverse electric fields are explored. The band gap of the BNNRs has a decreasing with increasing the intensity of the applied electric field, independent on the ribbon edge types. Furthermore, an analytic model for the dependence of the band gap in armchair and zigzag BNNRs on the electric field is proposed. The reduction of E g is similar for some N a armchair and N z zigzag BNNRs independent of their edges.

  1. Band-Gap Engineering at a Semiconductor-Crystalline Oxide Interface

    SciTech Connect

    Jahangir-Moghadam, Mohammadreza; Ahmadi-Majlan, Kamyar; Shen, Xuan; Droubay, Timothy; Bowden, Mark; Chrysler, Matthew; Su, Dong; Chambers, Scott A.; Ngai, Joseph H.

    2015-02-09

    The epitaxial growth of crystalline oxides on semiconductors provides a pathway to introduce new functionalities to semiconductor devices. Key to integrating the functionalities of oxides onto semiconductors is controlling the band alignment at interfaces between the two materials. Here we apply principles of band gap engineering traditionally used at heterojunctions between conventional semiconductors to control the band offset between a single crystalline oxide and a semiconductor. Reactive molecular beam epitaxy is used to realize atomically abrupt and structurally coherent interfaces between SrZrxTi1-xO₃ and Ge, in which the band gap of the former is enhanced with Zr content x. We present structural and electrical characterization of SrZrxTi1-xO₃-Ge heterojunctions and demonstrate a type-I band offset can be achieved. These results demonstrate that band gap engineering can be exploited to realize functional semiconductor crystalline oxide heterojunctions.

  2. Band-Gap Engineering at a Semiconductor-Crystalline Oxide Interface

    DOE PAGESBeta

    Jahangir-Moghadam, Mohammadreza; Ahmadi-Majlan, Kamyar; Shen, Xuan; Droubay, Timothy; Bowden, Mark; Chrysler, Matthew; Su, Dong; Chambers, Scott A.; Ngai, Joseph H.

    2015-02-09

    The epitaxial growth of crystalline oxides on semiconductors provides a pathway to introduce new functionalities to semiconductor devices. Key to integrating the functionalities of oxides onto semiconductors is controlling the band alignment at interfaces between the two materials. Here we apply principles of band gap engineering traditionally used at heterojunctions between conventional semiconductors to control the band offset between a single crystalline oxide and a semiconductor. Reactive molecular beam epitaxy is used to realize atomically abrupt and structurally coherent interfaces between SrZrxTi1-xO₃ and Ge, in which the band gap of the former is enhanced with Zr content x. We presentmore » structural and electrical characterization of SrZrxTi1-xO₃-Ge heterojunctions and demonstrate a type-I band offset can be achieved. These results demonstrate that band gap engineering can be exploited to realize functional semiconductor crystalline oxide heterojunctions.« less

  3. 2D MATERIALS. Observation of tunable band gap and anisotropic Dirac semimetal state in black phosphorus.

    PubMed

    Kim, Jimin; Baik, Seung Su; Ryu, Sae Hee; Sohn, Yeongsup; Park, Soohyung; Park, Byeong-Gyu; Denlinger, Jonathan; Yi, Yeonjin; Choi, Hyoung Joon; Kim, Keun Su

    2015-08-14

    Black phosphorus consists of stacked layers of phosphorene, a two-dimensional semiconductor with promising device characteristics. We report the realization of a widely tunable band gap in few-layer black phosphorus doped with potassium using an in situ surface doping technique. Through band structure measurements and calculations, we demonstrate that a vertical electric field from dopants modulates the band gap, owing to the giant Stark effect, and tunes the material from a moderate-gap semiconductor to a band-inverted semimetal. At the critical field of this band inversion, the material becomes a Dirac semimetal with anisotropic dispersion, linear in armchair and quadratic in zigzag directions. The tunable band structure of black phosphorus may allow great flexibility in design and optimization of electronic and optoelectronic devices.

  4. Enlarged band gap and electron switch in graphene-based step-barrier structure

    SciTech Connect

    Lu, Wei-Tao Ye, Cheng-Zhi; Li, Wen

    2013-11-04

    We study the transmission through a step-barrier in gapped graphene and propose a method to enlarge the band gap. The step-barrier structure consists of two or more barriers with different strengths. It is found that the band gap could be effectively enlarged and controlled by adjusting the barrier strengths in the light of the mass term. Klein tunneling at oblique incidence is suppressed due to the asymmetry of step-barrier, contrary to the cases in single-barrier and superlattices. Furthermore, a tunable conductance channel could be opened up in the conductance gap, suggesting an application of the structure as an electron switch.

  5. Vibrational renormalisation of the electronic band gap in hexagonal and cubic ice

    NASA Astrophysics Data System (ADS)

    Engel, Edgar A.; Monserrat, Bartomeu; Needs, Richard J.

    2015-12-01

    Electron-phonon coupling in hexagonal and cubic water ice is studied using first-principles quantum mechanical methods. We consider 29 distinct hexagonal and cubic ice proton-orderings with up to 192 molecules in the simulation cell to account for proton-disorder. We find quantum zero-point vibrational corrections to the minimum electronic band gaps ranging from -1.5 to -1.7 eV, which leads to improved agreement between calculated and experimental band gaps. Anharmonic nuclear vibrations play a negligible role in determining the gaps. Deuterated ice has a smaller band-gap correction at zero-temperature of -1.2 to -1.4 eV. Vibrations reduce the differences between the electronic band gaps of different proton-orderings from around 0.17 eV to less than 0.05 eV, so that the electronic band gaps of hexagonal and cubic ice are almost independent of the proton-ordering when quantum nuclear vibrations are taken into account. The comparatively small reduction in the band gap over the temperature range 0 - 240 K of around 0.1 eV does not depend on the proton ordering, or whether the ice is protiated or deuterated, or hexagonal, or cubic. We explain this in terms of the atomistic origin of the strong electron-phonon coupling in ice.

  6. Vibrational renormalisation of the electronic band gap in hexagonal and cubic ice

    SciTech Connect

    Engel, Edgar A. Needs, Richard J.; Monserrat, Bartomeu

    2015-12-28

    Electron-phonon coupling in hexagonal and cubic water ice is studied using first-principles quantum mechanical methods. We consider 29 distinct hexagonal and cubic ice proton-orderings with up to 192 molecules in the simulation cell to account for proton-disorder. We find quantum zero-point vibrational corrections to the minimum electronic band gaps ranging from −1.5 to −1.7 eV, which leads to improved agreement between calculated and experimental band gaps. Anharmonic nuclear vibrations play a negligible role in determining the gaps. Deuterated ice has a smaller band-gap correction at zero-temperature of −1.2 to −1.4 eV. Vibrations reduce the differences between the electronic band gaps of different proton-orderings from around 0.17 eV to less than 0.05 eV, so that the electronic band gaps of hexagonal and cubic ice are almost independent of the proton-ordering when quantum nuclear vibrations are taken into account. The comparatively small reduction in the band gap over the temperature range 0 − 240 K of around 0.1 eV does not depend on the proton ordering, or whether the ice is protiated or deuterated, or hexagonal, or cubic. We explain this in terms of the atomistic origin of the strong electron-phonon coupling in ice.

  7. Systematic analysis of the unique band gap modulation of mixed halide perovskites.

    PubMed

    Kim, Jongseob; Lee, Sung-Hoon; Chung, Choong-Heui; Hong, Ki-Ha

    2016-02-14

    Solar cells based on organic-inorganic hybrid metal halide perovskites have been proven to be one of the most promising candidates for the next generation thin film photovoltaic cells. Mixing Br or Cl into I-based perovskites has been frequently tried to enhance the cell efficiency and stability. One of the advantages of mixed halides is the modulation of band gap by controlling the composition of the incorporated halides. However, the reported band gap transition behavior has not been resolved yet. Here a theoretical model is presented to understand the electronic structure variation of metal mixed-halide perovskites through hybrid density functional theory. Comparative calculations in this work suggest that the band gap correction including spin-orbit interaction is essential to describe the band gap changes of mixed halides. In our model, both the lattice variation and the orbital interactions between metal and halides play key roles to determine band gap changes and band alignments of mixed halides. It is also presented that the band gap of mixed halide thin films can be significantly affected by the distribution of halide composition. PMID:26791587

  8. Effect of interfacial lattice mismatch on bulk carrier concentration and band gap of InN

    SciTech Connect

    Kuyyalil, Jithesh; Tangi, Malleswararao; Shivaprasad, S. M.

    2012-10-15

    The issue of ambiguous values of the band gap (0.6 to 2 eV) of InN thin film in literature has been addressed by a careful experiment. We have grown wurtzite InN films by PA-MBE simultaneously on differently modified c-plane sapphire substrates and characterized by complementary structural and chemical probes. Our studies discount Mie resonances caused by metallic In segregation at grain boundaries as the reason for low band gap values ( Almost-Equal-To 0.6 eV) and also the formation of Indium oxides and oxynitrides as the cause for high band gap value ( Almost-Equal-To 2.0 eV). It is observed that polycrystallinity arising from azimuthal miss-orientation of c-oriented wurtzite InN crystals increases the carrier concentration and the band gap values. We have reviewed the band gap, carrier concentration, and effective mass of InN in literature and our own measurements, which show that the Moss-Burstein relation with a non-parabolic conduction band accounts for the observed variation of band gap with carrier concentration.

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

    PubMed

    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.

  10. Further improvements in program to calculate electronic properties of narrow band gap materials

    NASA Technical Reports Server (NTRS)

    Patterson, James D.

    1991-01-01

    Research into the properties of narrow band gap materials during the period 15 Jun. to 15 Dec. 1991 is discussed. Abstracts and bibliographies from papers presented during this period are reported. Graphs are provided.

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

    SciTech Connect

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

    2011-05-15

    We study a cold atomic sample coherently driven into the five-level triple-{Lambda} 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-{Lambda} system of cold atoms in the absence of spontaneously generated coherence, which however requires two additional traveling-wave fields to couple relevant levels.

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

    NASA Astrophysics Data System (ADS)

    Song, Dongyu; Li, Li; Li, Bingsheng; Sui, Yu; Shen, Aidong

    2016-06-01

    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.

  13. A New Silicon Allotrope with a Direct Band Gap for Optoelectronic Applications

    NASA Astrophysics Data System (ADS)

    Guo, Yaguang; Wang, Qian; Kawazoe, Yoshiyuki; Jena, Puru; Peking University Team; Kawazoe Collaboration; Jena Collaboration

    Silicon structures with direct band gaps have been hotly pursued for solar cell applications. To effectively harvest the sunlight in the whole frequency region, it is a good strategy to use arrays consisting of Si structures with different direct band gaps. However, the structure with a direct band gap about 0.6 eV has been missing according to current progress made in the direction. Here we report our findings that the missing structure can be constructed by using Si triangles as the building blocks, which is stable dynamically and thermally, not only exhibiting the desirable band gap, but also showing high intrinsic mobility and low mass density. These advantages over the existing Si structures would motivate new experimental effort in this direction.

  14. Isotropic properties of the photonic band gap in quasicrystals with low-index contrast

    NASA Astrophysics Data System (ADS)

    Priya Rose, T.; di Gennaro, E.; Abbate, G.; Andreone, A.

    2011-09-01

    We report on the formation and development of the photonic band gap in two-dimensional 8-, 10-, and 12-fold symmetry quasicrystalline lattices of low-index contrast. Finite-size structures made of dielectric cylindrical rods were studied and measured in the microwave region, and their properties were compared with a conventional hexagonal crystal. Band-gap characteristics were investigated by changing the direction of propagation of the incident beam inside the crystal. Various angles of incidence from 0∘ to 30∘ were used to investigate the isotropic nature of the band gap. The arbitrarily high rotational symmetry of aperiodically ordered structures could be practically exploited to manufacture isotropic band-gap materials, which are perfectly suitable for hosting waveguides or cavities.

  15. Vibration band-gap properties of three-dimensional Kagome lattices using the spectral element method

    NASA Astrophysics Data System (ADS)

    Wu, Zhi-Jing; Li, Feng-Ming; Zhang, Chuanzeng

    2015-04-01

    The spectral element method (SEM) is extended to investigate the vibration band-gap properties of three-dimensional (3D) Kagome lattices. The dynamic stiffness matrix of the 3D element which contains bending, tensional and torsional components is derived. The spectral equations of motion of the whole 3D Kagome lattice are then established. Comparing with frequency-domain solutions calculated by the finite element method (FEM), the accuracy and the feasibility of the SEM solutions are verified. It can be shown that the SEM is suitable for analyzing the vibration band-gap properties. Due to the band-gap characteristics, the periodic 3D Kagome lattice has the performance of vibration isolation. The influences of the structural and material parameters on the vibration band-gaps are discussed and a new type of 3D Kagome lattice is designed to obtain the improved vibration isolation capability.

  16. Photonic Band Gap via Quantum Coherence in Vortex Lattices of Bose-Einstein Condensates

    SciTech Connect

    Muestecaplioglu, Oe.E.; Oktel, M.Oe.

    2005-06-10

    We investigate the optical response of an atomic Bose-Einstein condensate with a vortex lattice. We find that it is possible for the vortex lattice to act as a photonic crystal and create photonic band gaps, by enhancing the refractive index of the condensate via a quantum coherent scheme. If high enough index contrast between the vortex core and the atomic sample is achieved, a photonic band gap arises depending on the healing length and the lattice spacing. A wide range of experimentally accessible parameters are examined and band gaps in the visible region of the electromagnetic spectrum are found. We also show how directional band gaps can be used to directly measure the rotation frequency of the condensate.

  17. An electric field tunable energy band gap at silicene/(0001) ZnS interfaces.

    PubMed

    Houssa, M; van den Broek, B; Scalise, E; Pourtois, G; Afanas'ev, V V; Stesmans, A

    2013-03-21

    The interaction of silicene, the silicon counterpart of graphene, with (0001) ZnS surfaces is investigated theoretically, using first-principles simulations. The charge transfer occurring at the silicene/(0001) ZnS interface leads to the opening of an indirect energy band gap of about 0.7 eV in silicene. Remarkably, the nature (indirect or direct) and magnitude of the energy band gap of silicene can be controlled by an external electric field: the energy gap is predicted to become direct for electric fields larger than about 0.5 V Å(-1), and the direct energy gap decreases approximately linearly with the applied electric field. The predicted electric field tunable energy band gap of the silicene/(0001) ZnS interface is very promising for its potential use in nanoelectronic devices.

  18. Photonic band gap characteristics of one-dimensional graphene-dielectric periodic structures

    NASA Astrophysics Data System (ADS)

    Al-sheqefi, F. U. Y.; Belhadj, W.

    2015-12-01

    In this paper, we study theoretically, the transmission properties of a one-dimensional graphene-dielectric periodic structure by using the transfer matrix method. Within the framework of this method, we confirm earlier finding that a periodic structure composed of a stack of monolayer graphene sheets separated by dielectric slabs, possesses photonic band-gap (PBG) properties and supports a series of bandpass and band-stop regions at low-terahertz frequencies. Our calculations showed that the suggested structure possesses in addition to the structural Bragg gaps, a new type of band gap that exhibits a rather versatile behavior with varying angle of incidence. We find this type of band gap is omnidirectional (omni-gap) for both transverse electric (TE) and transverse magnetic (TM) polarizations. Our results show that 1D graphene-dielectric periodic structures are very good candidates for band gap engineering. Specifically, we demonstrate the existence of a band gap region for both polarizations which survives for incident angles as high as 80°. Moreover, we show how our proposed structure can also function as a highly efficient polarization splitter. It is also found that the band gaps can be tuned by tuning the properties of the graphene via a gate voltage. In order to investigate difference between the omni-gap and Bragg PBG, we plot the electromagnetic field profiles for some critical frequencies. The proposed structure is promising and can work as a gate tunable perfect stop filter which completely blocks both polarizations, and may have many other potential applications.

  19. Effects of rotated square inserts on the longitudinal vibration band gaps in thin phononic crystal plates

    NASA Astrophysics Data System (ADS)

    Zhao, Haojiang; Liu, Rongqiang; Shi, Chuang; Guo, Hongwei; Deng, Zongquan

    2015-07-01

    Longitudinal vibration of thin phononic crystal plates with a hybrid square-like array of square inserts is investigated. The plane wave expansion method is used to calculate the vibration band structure of the plate. Numerical results show that rotated square inserts can open several vibration gaps, and the band structures are twisted because of the rotation of inserts. Filling fraction and material of the insert affect the change law of the gap width versus the rotation angles of square inserts.

  20. Thermophotovoltaic conversion using selective infrared line emitters and large band gap photovoltaic devices

    DOEpatents

    Brandhorst, Jr., Henry W.; Chen, Zheng

    2000-01-01

    Efficient thermophotovoltaic conversion can be performed using photovoltaic devices with a band gap in the 0.75-1.4 electron volt range, and selective infrared emitters chosen from among the rare earth oxides which are thermally stimulated to emit infrared radiation whose energy very largely corresponds to the aforementioned band gap. It is possible to use thermovoltaic devices operating at relatively high temperatures, up to about 300.degree. C., without seriously impairing the efficiency of energy conversion.

  1. One-dimensional electromagnetic band gap structures formed by discharge plasmas in a waveguide

    SciTech Connect

    Arkhipenko, V. I.; Simonchik, L. V. Usachonak, M. S.; Callegari, Th.; Sokoloff, J.

    2014-09-28

    We demonstrate the ability to develop one-dimensional electromagnetic band gap structure in X-band waveguide solely by using the positive columns of glow discharges in neon at the middle pressure. Plasma inhomogeneities are distributed uniformly along a typical X-band waveguide with cross section of 23×10 mm². It is shown that electron densities larger than 10¹⁴ cm ⁻³ are needed in order to create an effective one-dimensional electromagnetic band gap structure. Some applications for using the one-dimensional electromagnetic band gap structure in waveguide as a control of microwave (broadband filter and device for variation of pulse duration) are demonstrated.

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

    NASA Astrophysics Data System (ADS)

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

    2011-09-01

    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.

  3. Local band gap measurements by VEELS of thin film solar cells.

    PubMed

    Keller, Debora; Buecheler, Stephan; Reinhard, Patrick; Pianezzi, Fabian; Pohl, Darius; Surrey, Alexander; Rellinghaus, Bernd; Erni, Rolf; Tiwari, Ayodhya N

    2014-08-01

    This work presents a systematic study that evaluates the feasibility and reliability of local band gap measurements of Cu(In,Ga)Se2 thin films by valence electron energy-loss spectroscopy (VEELS). The compositional gradients across the Cu(In,Ga)Se2 layer cause variations in the band gap energy, which are experimentally determined using a monochromated scanning transmission electron microscope (STEM). The results reveal the expected band gap variation across the Cu(In,Ga)Se2 layer and therefore confirm the feasibility of local band gap measurements of Cu(In,Ga)Se2 by VEELS. The precision and accuracy of the results are discussed based on the analysis of individual error sources, which leads to the conclusion that the precision of our measurements is most limited by the acquisition reproducibility, if the signal-to-noise ratio of the spectrum is high enough. Furthermore, we simulate the impact of radiation losses on the measured band gap value and propose a thickness-dependent correction. In future work, localized band gap variations will be measured on a more localized length scale to investigate, e.g., the influence of chemical inhomogeneities and dopant accumulations at grain boundaries.

  4. Optical band gap tuning of Sb-Se thin films for xerographic based applications

    NASA Astrophysics Data System (ADS)

    Kaur, Ramandeep; Singh, Palwinder; Singh, Kulwinder; Kumar, Akshay; Thakur, Anup

    2016-10-01

    In the present paper we have studied the effect of Sb addition on the optical band gap tuning of thermally evaporated SbxSe100-x (x = 0, 5, 20, 50 and 60) thin films. The structural investigations revealed that all thin films were amorphous in nature. Transmission spectrum was taken in the range 400-2500 nm shows that all films are highly transparent in the near infrared region. The fundamental absorption edge shifts towards longer wavelength with Sb incorporation. The optical band gap decreases with addition of antimony in a-Se thin films. A good correlation has been drawn between experimentally estimated and theoretically calculated optical band gap. The decrease in optical band gap of thin films has been explained using chemical bond approach and density of states model. Decrease in optical band gap with Sb addition increases the concentration of electron deep traps which increases the X-ray sensitivity of Sb-Se thin films. Thus by tuning the optical band gap of Sb-Se alloy, it could be utilized for xerographic based applications.

  5. Flexural wave band-gaps in phononic metamaterial beam with hybrid shunting circuits

    NASA Astrophysics Data System (ADS)

    Zhang, Hao; Wen, Ji-Hong; Chen, Sheng-Bing; Wang, Gang; Wen, Xi-Sen

    2015-03-01

    Periodic arrays of hybrid-shunted piezoelectric patches are used to control the band-gaps of phononic metamaterial beams. Passive resistive-inductive (RL) shunting circuits can produce a narrow resonant band-gap (RG), and active negative capacitive (NC) shunting circuits can broaden the Bragg band-gaps (BGs). In this article, active NC shunting circuits and passive resonant RL shunting circuits are connected to the same piezoelectric patches in parallel, which are usually called hybrid shunting circuits, to control the location and the extent of the band-gaps. A super-wide coupled band-gap is generated when the coupling between RG and the BG occurs. The attenuation constant of the infinite periodic structure is predicted by the transfer matrix method, which is compared with the vibration transmittance of a finite periodic structure calculated by the finite element method. Numerical results show that the hybrid-shunting circuits can make the band-gaps wider by appropriately selecting the inductances, negative capacitances, and resistances. Project supported by the National Natural Science Foundation of China (Grant Nos. 51275519 and 51175501).

  6. Efficient Excitonic Photoluminescence in Direct and Indirect Band Gap Monolayer MoS2.

    PubMed

    Steinhoff, A; Kim, J-H; Jahnke, F; Rösner, M; Kim, D-S; Lee, C; Han, G H; Jeong, M S; Wehling, T O; Gies, C

    2015-10-14

    We discuss the photoluminescence (PL) of semiconducting transition metal dichalcogenides on the basis of experiments and a microscopic theory. The latter connects ab initio calculations of the single-particle states and Coulomb matrix elements with a many-body description of optical emission spectra. For monolayer MoS2, we study the PL efficiency at the excitonic A and B transitions in terms of carrier populations in the band structure and provide a quantitative comparison to an (In)GaAs quantum well-structure. Suppression and enhancement of PL under biaxial strain is quantified in terms of changes in the local extrema of the conduction and valence bands. The large exciton binding energy in MoS2 enables two distinctly different excitation methods: above-band gap excitation and quasi-resonant excitation of excitonic resonances below the single-particle band gap. The latter case creates a nonequilibrium distribution of carriers predominantly in the K-valleys, which leads to strong emission from the A-exciton transition and a visible B-peak even if the band gap is indirect. For above-band gap excitation, we predict a strongly reduced emission intensity at comparable carrier densities and the absence of B-exciton emission. The results agree well with PL measurements performed on monolayer MoS2 at excitation wavelengths of 405 nm (above) and 532 nm (below the band gap). PMID:26322814

  7. Band gap engineering for single-layer graphene by using slow Li(+) ions.

    PubMed

    Ryu, Mintae; Lee, Paengro; Kim, Jingul; Park, Heemin; Chung, Jinwook

    2016-08-01

    In order to utilize the superb electronic properties of graphene in future electronic nano-devices, a dependable means of controlling the transport properties of its Dirac electrons has to be devised by forming a tunable band gap. We report on the ion-induced modification of the electronic properties of single-layer graphene (SLG) grown on a SiC(0001) substrate by doping low-energy (5 eV) Li(+) ions. We find the opening of a sizable and tunable band gap up to 0.85 eV, which depends on the Li(+) ion dose as well as the following thermal treatment, and is the largest band gap in the π-band of SLG by any means reported so far. Our Li 1s core-level data together with the valence band suggest that Li(+) ions do not intercalate below the topmost graphene layer, but cause a significant charge asymmetry between the carbon sublattices of SLG to drive the opening of the band gap. We thus provide a route to producing a tunable graphene band gap by doping Li(+) ions, which may play a pivotal role in the utilization of graphene in future graphene-based electronic nano-devices. PMID:27345294

  8. Band gap engineering for single-layer graphene by using slow Li+ ions

    NASA Astrophysics Data System (ADS)

    Ryu, Mintae; Lee, Paengro; Kim, Jingul; Park, Heemin; Chung, Jinwook

    2016-08-01

    In order to utilize the superb electronic properties of graphene in future electronic nano-devices, a dependable means of controlling the transport properties of its Dirac electrons has to be devised by forming a tunable band gap. We report on the ion-induced modification of the electronic properties of single-layer graphene (SLG) grown on a SiC(0001) substrate by doping low-energy (5 eV) Li+ ions. We find the opening of a sizable and tunable band gap up to 0.85 eV, which depends on the Li+ ion dose as well as the following thermal treatment, and is the largest band gap in the π-band of SLG by any means reported so far. Our Li 1s core-level data together with the valence band suggest that Li+ ions do not intercalate below the topmost graphene layer, but cause a significant charge asymmetry between the carbon sublattices of SLG to drive the opening of the band gap. We thus provide a route to producing a tunable graphene band gap by doping Li+ ions, which may play a pivotal role in the utilization of graphene in future graphene-based electronic nano-devices.

  9. Communication: excitation band modulation with high-order photonic band gap in PMMA:Eu(TTA)3(TPPO)2 opals.

    PubMed

    Xu, Wen; Bai, Xue; Zhu, Yongsheng; Liu, Tong; Xu, Sai; Dong, Biao; Song, Hongwei

    2013-05-14

    Changes in the excitation spectra of luminescent species inserted in photorefractive crystals as a function of changes in the high-order photonic band gap (PBG) have not been previously observed. In this communication, we present our results monitoring the excitation band of Eu(TTA)3(TPPO)2 inserted in the PMMA opal photonic crystals as a function of the changes in the high-order PBG of the crystals. We find shifts in the complex excitation band and changes in the integrated emission intensity that correlates with shifts in the high-order PBG through coupling to the excitation transition. PMID:23676019

  10. Communication: Excitation band modulation with high-order photonic band gap in PMMA:Eu(TTA)3(TPPO)2 opals

    NASA Astrophysics Data System (ADS)

    Xu, Wen; Bai, Xue; Zhu, Yongsheng; Liu, Tong; Xu, Sai; Dong, Biao; Song, Hongwei

    2013-05-01

    Changes in the excitation spectra of luminescent species inserted in photorefractive crystals as a function of changes in the high-order photonic band gap (PBG) have not been previously observed. In this communication, we present our results monitoring the excitation band of Eu(TTA)3(TPPO)2 inserted in the PMMA opal photonic crystals as a function of the changes in the high-order PBG of the crystals. We find shifts in the complex excitation band and changes in the integrated emission intensity that correlates with shifts in the high-order PBG through coupling to the excitation transition.

  11. Communication: excitation band modulation with high-order photonic band gap in PMMA:Eu(TTA)3(TPPO)2 opals.

    PubMed

    Xu, Wen; Bai, Xue; Zhu, Yongsheng; Liu, Tong; Xu, Sai; Dong, Biao; Song, Hongwei

    2013-05-14

    Changes in the excitation spectra of luminescent species inserted in photorefractive crystals as a function of changes in the high-order photonic band gap (PBG) have not been previously observed. In this communication, we present our results monitoring the excitation band of Eu(TTA)3(TPPO)2 inserted in the PMMA opal photonic crystals as a function of the changes in the high-order PBG of the crystals. We find shifts in the complex excitation band and changes in the integrated emission intensity that correlates with shifts in the high-order PBG through coupling to the excitation transition.

  12. Gap state analysis in electric-field-induced band gap for bilayer graphene

    PubMed Central

    Kanayama, Kaoru; Nagashio, Kosuke

    2015-01-01

    The origin of the low current on/off ratio at room temperature in dual-gated bilayer graphene field-effect transistors is considered to be the variable range hopping in gap states. However, the quantitative estimation of gap states has not been conducted. Here, we report the systematic estimation of the energy gap by both quantum capacitance and transport measurements and the density of states for gap states by the conductance method. An energy gap of ~250 meV is obtained at the maximum displacement field of ~3.1 V/nm, where the current on/off ratio of ~3 × 103 is demonstrated at 20 K. The density of states for the gap states are in the range from the latter half of 1012 to 1013 eV−1cm−2. Although the large amount of gap states at the interface of high-k oxide/bilayer graphene limits the current on/off ratio at present, our results suggest that the reduction of gap states below ~1011 eV−1cm−2 by continual improvement of the gate stack makes bilayer graphene a promising candidate for future nanoelectronic device applications. PMID:26511395

  13. Incomplete photonic band gap as inferred from the speckle pattern of scattered light waves.

    PubMed

    Apalkov, V M; Raikh, M E; Shapiro, B

    2004-06-25

    Motivated by recent experiments on intensity correlations of the waves transmitted through disordered media, we demonstrate that the speckle pattern from disordered photonic crystal with incomplete band gap represents a sensitive tool for determination of the stop-band width. We establish the quantitative relation between this width and the angular anisotropy of the intensity correlation function.

  14. Self-Consistent Calculation of the correct Band-Gap and Low Energy Conduction Bands in Gallium-Nitride

    NASA Astrophysics Data System (ADS)

    Zhao, G. L.; Bagayoko, D.; Fan, J. D.

    1998-03-01

    The III-V nitrides are viewed as new semiconductors for optoelectronic applications in the blue and UV wavelengths and, more recently, as high-power, high-temperature electronic devices. However, a reliable prediction of the band gap and the low energy conduction bands had, until now, remained a problem in ab initio computations. A spurious effect of the variational procedure and of basis sets is shown to be a source of this problem. We present first principle computational steps that avoid this effect. We applied our new approach to calculate the electronic structure of III-V gallium-nitride using a local density approximation (LDA) for the exchange-correlation potential. Our calculated electronic structure and band gap, for an optimum basis set, agree qualitatively and quantitatively with experiment. *Work supported in part by funding from the Department of the Navy, Office of Naval Research (ONR), and from the Physics Graduate Program at Southern University and A & M College.

  15. Band gap engineering of chemical vapor deposited graphene by in situ BN doping.

    PubMed

    Chang, Cheng-Kai; Kataria, Satender; Kuo, Chun-Chiang; Ganguly, Abhijit; Wang, Bo-Yao; Hwang, Jeong-Yuan; Huang, Kay-Jay; Yang, Wei-Hsun; Wang, Sheng-Bo; Chuang, Cheng-Hao; Chen, Mi; Huang, Ching-I; Pong, Way-Faung; Song, Ker-Jar; Chang, Shoou-Jinn; Guo, Jing-Hua; Tai, Yian; Tsujimoto, Masahiko; Isoda, Seiji; Chen, Chun-Wei; Chen, Li-Chyong; Chen, Kuei-Hsien

    2013-02-26

    Band gap opening and engineering is one of the high priority goals in the development of graphene electronics. Here, we report on the opening and scaling of band gap in BN doped graphene (BNG) films grown by low-pressure chemical vapor deposition method. High resolution transmission electron microscopy is employed to resolve the graphene and h-BN domain formation in great detail. X-ray photoelectron, micro-Raman, and UV-vis spectroscopy studies revealed a distinct structural and phase evolution in BNG films at low BN concentration. Synchrotron radiation based XAS-XES measurements concluded a gap opening in BNG films, which is also confirmed by field effect transistor measurements. For the first time, a significant band gap as high as 600 meV is observed for low BN concentrations and is attributed to the opening of the π-π* band gap of graphene due to isoelectronic BN doping. As-grown films exhibit structural evolution from homogeneously dispersed small BN clusters to large sized BN domains with embedded diminutive graphene domains. The evolution is described in terms of competitive growth among h-BN and graphene domains with increasing BN concentration. The present results pave way for the development of band gap engineered BN doped graphene-based devices.

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

    NASA Astrophysics Data System (ADS)

    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.

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

    NASA Astrophysics Data System (ADS)

    Yang, Shu; Li, Masha

    2016-04-01

    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.

  18. Band gap and electronic structure of MgSiN{sub 2}

    SciTech Connect

    Quirk, J. B. Råsander, M.; McGilvery, C. M.; Moram, M. A.; Palgrave, R.

    2014-09-15

    Density functional theory calculations and electron energy loss spectroscopy indicate that the electronic structure of ordered orthorhombic MgSiN{sub 2} is similar to that of wurtzite AlN. A band gap of 5.7 eV was calculated for both MgSiN{sub 2} (indirect) and AlN (direct) using the Heyd-Scuseria-Ernzerhof approximation. Correction with respect to the experimental room-temperature band gap of AlN indicates that the true band gap of MgSiN{sub 2} is 6.2 eV. MgSiN{sub 2} has an additional direct gap of 6.3 eV at the Γ point.

  19. Strain-induced band-gap engineering of graphene monoxide and its effect on graphene

    NASA Astrophysics Data System (ADS)

    Pu, H. H.; Rhim, S. H.; Hirschmugl, C. J.; Gajdardziska-Josifovska, M.; Weinert, M.; Chen, J. H.

    2013-02-01

    Using first-principles calculations we demonstrate the feasibility of band-gap engineering in two-dimensional crystalline graphene monoxide (GMO), a recently reported graphene-based material with a 1:1 carbon/oxygen ratio. The band gap of GMO, which can be switched between direct and indirect, is tunable over a large range (0-1.35 eV) for accessible strains. Electron and hole transport occurs predominantly along the zigzag and armchair directions (armchair for both) when GMO is a direct- (indirect-) gap semiconductor. A band gap of ˜0.5 eV is also induced in graphene at the K' points for GMO/graphene hybrid systems.

  20. Indirect-to-direct band gap crossover in few-layer MoTe₂.

    PubMed

    Lezama, Ignacio Gutiérrez; Arora, Ashish; Ubaldini, Alberto; Barreteau, Céline; Giannini, Enrico; Potemski, Marek; Morpurgo, Alberto F

    2015-04-01

    We study the evolution of the band gap structure in few-layer MoTe2 crystals, by means of low-temperature microreflectance (MR) and temperature-dependent photoluminescence (PL) measurements. The analysis of the measurements indicate that in complete analogy with other semiconducting transition metal dichalchogenides (TMDs) the dominant PL emission peaks originate from direct transitions associated with recombination of excitons and trions. When we follow the evolution of the PL intensity as a function of layer thickness, however, we observe that MoTe2 behaves differently from other semiconducting TMDs investigated earlier. Specifically, the exciton PL yield (integrated PL intensity) is identical for mono and bilayer, decreases slightly for trilayer, and it is significantly lower in the tetralayer. The analysis of this behavior and of all our experimental observations is fully consistent with mono and bilayer MoTe2 being direct band gap semiconductors with tetralayer MoTe2 being an indirect gap semiconductor and with trilayers having nearly identical direct and indirect gaps. This conclusion is different from the one reached for other recently investigated semiconducting transition metal dichalcogenides for which monolayers are found to be direct band gap semiconductors, and thicker layers have indirect band gaps that are significantly smaller (by hundreds of meV) than the direct gap. We discuss the relevance of our findings for experiments of fundamental interest and possible future device applications.

  1. Indirect-to-direct band gap crossover in few-layer MoTe₂.

    PubMed

    Lezama, Ignacio Gutiérrez; Arora, Ashish; Ubaldini, Alberto; Barreteau, Céline; Giannini, Enrico; Potemski, Marek; Morpurgo, Alberto F

    2015-04-01

    We study the evolution of the band gap structure in few-layer MoTe2 crystals, by means of low-temperature microreflectance (MR) and temperature-dependent photoluminescence (PL) measurements. The analysis of the measurements indicate that in complete analogy with other semiconducting transition metal dichalchogenides (TMDs) the dominant PL emission peaks originate from direct transitions associated with recombination of excitons and trions. When we follow the evolution of the PL intensity as a function of layer thickness, however, we observe that MoTe2 behaves differently from other semiconducting TMDs investigated earlier. Specifically, the exciton PL yield (integrated PL intensity) is identical for mono and bilayer, decreases slightly for trilayer, and it is significantly lower in the tetralayer. The analysis of this behavior and of all our experimental observations is fully consistent with mono and bilayer MoTe2 being direct band gap semiconductors with tetralayer MoTe2 being an indirect gap semiconductor and with trilayers having nearly identical direct and indirect gaps. This conclusion is different from the one reached for other recently investigated semiconducting transition metal dichalcogenides for which monolayers are found to be direct band gap semiconductors, and thicker layers have indirect band gaps that are significantly smaller (by hundreds of meV) than the direct gap. We discuss the relevance of our findings for experiments of fundamental interest and possible future device applications. PMID:25803208

  2. Indirect-to-Direct Band Gap Crossover in Few-Layer MoTe2

    NASA Astrophysics Data System (ADS)

    Lezama, Ignacio Gutiérrez; Arora, Ashish; Ubaldini, Alberto; Barreteau, Céline; Giannini, Enrico; Potemski, Marek; Morpurgo, Alberto F.

    2015-04-01

    We study the evolution of the band-gap structure in few-layer MoTe$_2$ crystals, by means of low-temperature micro-reflectance (MR) and temperature-dependent photoluminescence (PL) measurements. The analysis of the measurements indicate that, in complete analogy with other semiconducting transition metal dichalchogenides (TMDs), the dominant PL emission peaks originate from direct transitions associated to recombination of excitons and trions. When we follow the evolution of the PL intensity as a function of layer thickness, however, we observe that MoTe$_2$ behaves differently from other semiconducting TMDs investigated earlier. Specifically, the exciton PL yield (integrated PL intensity) is identical for mono and bilayer and it starts decreasing for trilayers. A quantitative analysis of this behavior and of all our experimental observations is fully consistent with mono and bilayer MoTe$_2$ being direct band-gap semiconductors, with tetralayer MoTe$_2$ being an indirect gap semiconductor, and with trilayers having nearly identical direct and indirect gaps.This conclusion is different from the one reached for other recently investigated semiconducting transition metal dichalcogenides, for which only monolayers are found to be direct band-gap semiconductors, with thicker layers having indirect band gaps that are significantly smaller, by hundreds of meV, than the direct gap. We discuss the relevance of our findings for experiments of fundamental interest and possible future device applications.

  3. Band gap engineering for graphene by using Na{sup +} ions

    SciTech Connect

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

    2014-08-25

    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{sub g}) at DP in a controlled way by depositing positively charged Na{sup +} ions on single layer graphene formed on 6H-SiC(0001) surface. The doping of low energy Na{sup +} 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{sub g}. The band gap increases with increasing Na{sup +} coverage with a maximum E{sub g}≥0.70 eV. Our core-level data, C 1s, Na 2p, and Si 2p, consistently suggest that Na{sup +} 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{sup +} ions, which may play a vital role in utilizing graphene in future nano-electronic devices.

  4. Bipolar doping and band-gap anomalies in delafossite transparent conductive oxides.

    PubMed

    Nie, Xiliang; Wei, Su-Huai; Zhang, S B

    2002-02-11

    Doping wide-gap materials p type is highly desirable but often difficult. This makes the recent discovery of p-type delafossite oxides, CuM(III)O2, very attractive. The CuM(III)O2 also show unique and unexplained physical properties: Increasing band gap from M(III) = Al,Ga, to In, not seen in conventional semiconductors. The largest gap CuInO2 can be mysteriously doped both n and p type but not the smaller gaps CuAlO2 and CuGaO2. Here, we show that both properties are results of a large disparity between the fundamental gap and the apparent optical gap, a finding that could lead to a breakthrough in the study of bipolarly dopable wide-gap semiconductor oxides. PMID:11863832

  5. Band-Gap Modulation of GeCH3 Nanoribbons Under Elastic Strain: A Density Functional Theory Study

    NASA Astrophysics Data System (ADS)

    Ma, ShengQian; Li, Feng; Jiang, ChunLing

    2016-10-01

    Using the density functional theory method, we researched the band-gap modulation of GeCH3 nanoribbons under uniaxial elastic strain. The results indicated that the band gap of GeCH3 nanoribbons could be tuned along two directions, namely, stretching or compressing ribbons when ɛ was changed from -10% to 10% in 6-zigzag, 10-zigzag, 13-armchair, and 17-armchair nanoribbons, respectively. The band gap greatly changed with strain. In the case of tension, the amount of change in the band gap was bigger. But in the case of compression, the gradient was steeper. The band gap had a nearly linear relationship when ɛ ranges from 0% to 10%. We also investigated if the band gap is changed with widths. The results showed variation of the band gap did not rely on widths. Therefore, the GeCH3 nanoribbons had the greatest potential application in strain sensors and optical electronics at the nanoscale.

  6. Band-Gap Modulation of GeCH3 Nanoribbons Under Elastic Strain: A Density Functional Theory Study

    NASA Astrophysics Data System (ADS)

    Ma, ShengQian; Li, Feng; Jiang, ChunLing

    2016-06-01

    Using the density functional theory method, we researched the band-gap modulation of GeCH3 nanoribbons under uniaxial elastic strain. The results indicated that the band gap of GeCH3 nanoribbons could be tuned along two directions, namely, stretching or compressing ribbons when ɛ was changed from -10% to 10% in 6-zigzag, 10-zigzag, 13-armchair, and 17-armchair nanoribbons, respectively. The band gap greatly changed with strain. In the case of tension, the amount of change in the band gap was bigger. But in the case of compression, the gradient was steeper. The band gap had a nearly linear relationship when ɛ ranges from 0% to 10%. We also investigated if the band gap is changed with widths. The results showed variation of the band gap did not rely on widths. Therefore, the GeCH3 nanoribbons had the greatest potential application in strain sensors and optical electronics at the nanoscale.

  7. Two-dimensional phononic-photonic band gap optomechanical crystal cavity.

    PubMed

    Safavi-Naeini, Amir H; Hill, Jeff T; Meenehan, Seán; Chan, Jasper; Gröblacher, Simon; Painter, Oskar

    2014-04-18

    We present the fabrication and characterization of an artificial crystal structure formed from a thin film of silicon that has a full phononic band gap for microwave X-band phonons and a two-dimensional pseudo-band gap for near-infrared photons. An engineered defect in the crystal structure is used to localize optical and mechanical resonances in the band gap of the planar crystal. Two-tone optical spectroscopy is used to characterize the cavity system, showing a large coupling (g0/2π≈220  kHz) between the fundamental optical cavity resonance at ωo/2π=195  THz and colocalized mechanical resonances at frequency ωm/2π≈9.3  GHz.

  8. Band gap states of Ti, V, and Cr in 4H-silicon carbide

    NASA Astrophysics Data System (ADS)

    Achtziger, Norbert; Witthuhn, Wolfgang

    1997-07-01

    Band gap states of Ti, V, and Cr in n-type 4H-SiC were investigated by radiotracer deep level transient spectroscopy (DLTS). Doping with the radioactive isotopes 48V and 51Cr was done by recoil implantation followed by annealing (1600 K). Repeated DLTS measurements during the elemental transmutation of these isotopes to 48Ti and 51V, respectively, reveal the corresponding concentration changes of band gap states. Thus, six levels are identified in the band gap: Cr levels at 0.15, 0.18, and 0.74 eV, one V level at 0.97 eV, and two Ti levels at 0.13 and 0.17 eV below the conduction band edge.

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

    NASA Technical Reports Server (NTRS)

    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.

  10. Manipulation of topological states and the bulk band gap using natural heterostructures of a topological insulator.

    PubMed

    Nakayama, K; Eto, K; Tanaka, Y; Sato, T; Souma, S; Takahashi, T; Segawa, Kouji; Ando, Yoichi

    2012-12-01

    We have performed angle-resolved photoemission spectroscopy on (PbSe)(5)(Bi(2)Se(3))(3m), which forms a natural multilayer heterostructure consisting of a topological insulator and an ordinary insulator. For m=2, we observed a gapped Dirac-cone state within the bulk band gap, suggesting that the topological interface states are effectively encapsulated by block layers; furthermore, it was found that the quantum confinement effect of the band dispersions of Bi(2)Se(3) layers enhances the effective bulk band gap to 0.5 eV, the largest ever observed in topological insulators. For m=1, the Dirac-like state is completely gone, suggesting the disappearance of the band inversion in the Bi(2)Se(3) unit. These results demonstrate that utilization of naturally occurring heterostructures is a new promising strategy for manipulating the topological states and realizing exotic quantum phenomena. PMID:23368240

  11. Simultaneous band-gap narrowing and carrier-lifetime prolongation of organic-inorganic trihalide perovskites.

    PubMed

    Kong, Lingping; Liu, Gang; Gong, Jue; Hu, Qingyang; Schaller, Richard D; Dera, Przemyslaw; Zhang, Dongzhou; Liu, Zhenxian; Yang, Wenge; Zhu, Kai; Tang, Yuzhao; Wang, Chuanyi; Wei, Su-Huai; Xu, Tao; Mao, Ho-Kwang

    2016-08-01

    The organic-inorganic hybrid lead trihalide perovskites have been emerging as the most attractive photovoltaic materials. As regulated by Shockley-Queisser theory, a formidable materials science challenge for improvement to the next level requires further band-gap narrowing for broader absorption in solar spectrum, while retaining or even synergistically prolonging the carrier lifetime, a critical factor responsible for attaining the near-band-gap photovoltage. Herein, by applying controllable hydrostatic pressure, we have achieved unprecedented simultaneous enhancement in both band-gap narrowing and carrier-lifetime prolongation (up to 70% to ∼100% increase) under mild pressures at ∼0.3 GPa. The pressure-induced modulation on pure hybrid perovskites without introducing any adverse chemical or thermal effect clearly demonstrates the importance of band edges on the photon-electron interaction and maps a pioneering route toward a further increase in their photovoltaic performance.

  12. Low frequency band gaps below 10 Hz in radial flexible elastic metamaterial plate

    NASA Astrophysics Data System (ADS)

    Gao, Nansha; Hou, Hong; Wu, Jiu Hui; Cheng, Baozhu

    2016-11-01

    This paper presents the low frequency acoustic properties of a new proposed elastic metamaterial, which is arranged in the axial coordinate. The band structures, transmission spectra, and eigenmode displacement fields of this metamaterial are different from previous elastic metamaterial structures. Numerical calculation results show that the first order band gap of the radial flexible elastic metamaterial plate is below 10 Hz. A multiple-vibration coupling mechanism is proposed to explain the low frequency band gaps. By changing the geometrical dimensions h 1, h 2, b 1, and b 1 of the centre part, the location and width of the low frequency band gaps can be varied easily. The effects of density and Young’s modulus are also discussed in detail. In summary, the radial flexible elastic metamaterial plate can restrain low frequency vibration, owing to which it can potentially be used to protect infrasound, generate filters, and design acoustic devices.

  13. Simultaneous band-gap narrowing and carrier-lifetime prolongation of organic-inorganic trihalide perovskites.

    PubMed

    Kong, Lingping; Liu, Gang; Gong, Jue; Hu, Qingyang; Schaller, Richard D; Dera, Przemyslaw; Zhang, Dongzhou; Liu, Zhenxian; Yang, Wenge; Zhu, Kai; Tang, Yuzhao; Wang, Chuanyi; Wei, Su-Huai; Xu, Tao; Mao, Ho-Kwang

    2016-08-01

    The organic-inorganic hybrid lead trihalide perovskites have been emerging as the most attractive photovoltaic materials. As regulated by Shockley-Queisser theory, a formidable materials science challenge for improvement to the next level requires further band-gap narrowing for broader absorption in solar spectrum, while retaining or even synergistically prolonging the carrier lifetime, a critical factor responsible for attaining the near-band-gap photovoltage. Herein, by applying controllable hydrostatic pressure, we have achieved unprecedented simultaneous enhancement in both band-gap narrowing and carrier-lifetime prolongation (up to 70% to ∼100% increase) under mild pressures at ∼0.3 GPa. The pressure-induced modulation on pure hybrid perovskites without introducing any adverse chemical or thermal effect clearly demonstrates the importance of band edges on the photon-electron interaction and maps a pioneering route toward a further increase in their photovoltaic performance. PMID:27444014

  14. Pentamode metamaterials with tunable acoustics band gaps and large figures of merit

    NASA Astrophysics Data System (ADS)

    Wang, Zhaohong; Cai, Chengxin; Li, Qingwei; Li, Jing; Xu, Zhuo

    2016-07-01

    In this paper, we propose a class of pentamode metamaterials for which the frequency range of the acoustics band gaps can be tuned and large figures of merit can be obtained. The band structures of the pentamode metamaterials are calculated systematically by using the finite element method. The numerical results show that the lower edge frequency of the first acoustics band gaps of pentamode metamaterials can be tuned between 3.72 kHz and 10.6 kHz by changing the diameters of the bottom and top touch cones slightly, and the relative bandwidth of the first acoustics band gaps can also be expanded. In addition, compared with the results seen in the previous research in this area, the volume filling fraction of pentamode metamaterials can be decreased by 15.7%-24.4% and the maximum figure of merit can be increased by 39.2%.

  15. Direct band gaps in group IV-VI monolayer materials: Binary counterparts of phosphorene

    NASA Astrophysics Data System (ADS)

    Kamal, C.; Chakrabarti, Aparna; Ezawa, Motohiko

    2016-03-01

    We perform systematic investigation on the geometric, energetic, and electronic properties of group IV-VI binary monolayers (XY ), which are the counterparts of phosphorene, by employing density functional theory based electronic structure calculations. For this purpose, we choose the binary systems X Y consisting of equal numbers of group IV (X = C, Si, Ge, Sn) and group VI elements (Y = O, S, Se, Te) in three geometrical configurations, the puckered, buckled and planar structures. The results of binding energy calculations show that all the binary systems studied are energetically stable. It is observed that, the puckered structure, similar to that of phosphorene, is the energetically most stable geometric configuration. Moreover, the binding energies of buckled configuration are very close to those of the puckered configuration. Our results of electronic band structure predict that puckered SiO and CSe are direct band semiconductors with gaps of 1.449 and 0.905 eV, respectively. Band structure of CSe closely resembles that of phosphorene. Remaining group IV-VI binary monolayers in the puckered configuration and all the buckled monolayers are also semiconductors, but with indirect band gaps. Importantly, we find that the difference between indirect and direct band gaps is very small for many puckered monolayers. Thus there is a possibility of making these systems undergo transition from indirect to direct band gap semiconducting state by a suitable external influence. Indeed, we show in the present work that seven binary monolayers, namely, SnS, SiSe, GeSe, SnSe, SiTe, GeTe, and SnTe become direct band gap semiconductors when they are subjected to a small mechanical strain (≤3 % ). This makes nine out of sixteen binary monolayers studied in the present work direct band gap semiconductors. Thus there is a possibility of utilizing these binary counterparts of phosphorene in future light-emitting diodes and solar cells.

  16. Strain-Induced Energy Band Gap Opening in Two-Dimensional Bilayered Silicon Film

    NASA Astrophysics Data System (ADS)

    Ji, Z.; Zhou, R.; Lew Yan Voon, L. C.; Zhuang, Y.

    2016-10-01

    This work presents a theoretical study of the structural and electronic properties of bilayered silicon film (BiSF) under in-plane biaxial strain/stress using density functional theory (DFT). Atomic structures of the two-dimensional (2-D) silicon films are optimized by using both the local-density approximation (LDA) and generalized gradient approximation (GGA). In the absence of strain/stress, five buckled hexagonal honeycomb structures of the BiSF with triangular lattice have been obtained as local energy minima, and their structural stability has been verified. These structures present a Dirac-cone shaped energy band diagram with zero energy band gaps. Applying a tensile biaxial strain leads to a reduction of the buckling height. Atomically flat structures with zero buckling height have been observed when the AA-stacking structures are under a critical biaxial strain. Increase of the strain between 10.7% and 15.4% results in a band-gap opening with a maximum energy band gap opening of ˜0.17 eV, obtained when a 14.3% strain is applied. Energy band diagrams, electron transmission efficiency, and the charge transport property are calculated. Additionally, an asymmetric energetically favorable atomic structure of BiSF shows a non-zero band gap in the absence of strain/stress and a maximum band gap of 0.15 eV as a -1.71% compressive strain is applied. Both tensile and compressive strain/stress can lead to a band gap opening in the asymmetric structure.

  17. Hydrostatic pressure sensor based on micro-cavities developed by the catastrophic fuse effect

    NASA Astrophysics Data System (ADS)

    Domingues, M. F.; Paixão, T.; Mesquita, E.; Alberto, N.; Antunes, P.; Varum, H.; André, P. S.

    2015-09-01

    In this work, an optical fiber hydrostatic pressure sensor based in Fabry-Perot micro-cavities is presented. These micro structures were generated by the recycling of optical fiber previously damaged by the fiber fuse effect, resulting in a cost effective solution when compared with the traditional methods used to produce similar micro-cavities. The developed sensor was tested for pressures ranging from 20.0 to 190.0 cmH2O and a sensitivity of 53.7 +/- 2.6 pm/cmH2O for hydrostatic pressures below to 100 cmH2O was achieved.

  18. Large complete band gap in two-dimensional phononic crystal slabs with elliptic inclusions

    NASA Astrophysics Data System (ADS)

    Li, Yongsen; Chen, Jiujiu; Han, Xu; Huang, Kan; Peng, Jianguo

    2012-04-01

    Phononic band structure with periodic elliptic inclusions for the square lattice is investigated based on the plane wave expansion method. The numerical results show the systems composed of tungsten (W) elliptic rods embedded in a silicon (Si) matrix can exhibit a larger complete band gap than the conventional circular phononic crystal (PC) slabs. The phononic band structure of the plate-mode waves and the width of the first complete band gap can be tuned by varying the ratio of the minor axis and the major axis, the orientation angle of the elliptic rods and the thickness of the PC slabs. We also study the band structure of plate-mode waves propagating in two-dimensional (2D) slabs with periodic elliptic inclusions coated on uniform substrate.

  19. Acoustic band gaps of the woodpile sonic crystal with the simple cubic lattice

    NASA Astrophysics Data System (ADS)

    Wu, Liang-Yu; Chen, Lien-Wen

    2011-02-01

    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 Γ-X and Γ-X' directions are also presented. The calculated results are compared with the experimental results.

  20. Single Material Band Gap Engineering in GaAs Nanowires

    SciTech Connect

    Spirkoska, D.; Abstreiter, G.; Efros, A.; Conesa-Boj, S.; Morante, J. R.; Arbiol, J.; Fontcuberta i Morral, A.

    2011-12-23

    The structural and optical properties of GaAs nanowire with mixed zinc-blende/wurtzite structure are presented. High resolution transmission electron microscopy indicates the presence of a variety of shorter and longer segments of zinc-blende or wurtzite crystal phases. Sharp photoluminescence lines are observed with emission energies tuned from 1.515 eV down to 1.43 eV. The downward shift of the emission peaks can be understood by carrier confinement at the wurtzite/zinc-blende heterojunction, in quantum wells and in random short period superlattices existent in these nanowires, assuming the theoretical staggered band-offset between wurtzite and zinc-blende GaAs.

  1. Band-gap control in phosphorene/BN structures from first-principles calculations

    NASA Astrophysics Data System (ADS)

    Marsoner Steinkasserer, Lukas Eugen; Suhr, Simon; Paulus, Beate

    2016-09-01

    Using both DFT as well as G0W0 calculations, we investigate static and dynamic effects on the phosphorene band gap upon deposition and encapsulation on/in BN multilayers. We demonstrate how competing long- and short-range effects cause the phosphorene band gap to increase at low P -BN interlayer spacings, while the band gap is found to drop below that of isolated phosphorene in the BN/P bilayer at intermediate distances around 4 Å. Subsequent stacking of BN layers, i.e., BN/BN/P and BN/BN/BN/P is found to have a negligible effect at the DFT level while at the G0W0 level, increased screening lowers the band gap as compared to the BN/P bilayer. Encapsulation between two BN layers, on the other hand, is found to further increase the phosphorene band gap with respect to the BN/P bilayer. Lastly we investigate the use of the GLLB-SC functional as a starting point for G0W0 calculations showing it to, in the case of phosphorene, yield results close to those obtained from G W0@P B E .

  2. Anomalous behavior of the optical band gap of nanocrystalline zinc oxide thin films

    SciTech Connect

    Srikant, V.; Clarke, D.R.

    1997-06-01

    The optical band gap of ZnO films on fused silica in the carrier concentration regime of 10{sup 18}{endash}10{sup 20}/cm{sup 3} is reported. Contrary to theoretical predictions there is an anomalous increase in the band gap of ZnO films at a carrier concentration of 5{times}10{sup 18}/cm{sup 3}, followed by an abrupt decrease at a critical concentration of 3{endash}4{times}10{sup 19}/cm{sup 3} before the optical band gap rises again. Similar observations have been made before, but an explanation of these observations was lacking. We propose a model based on the existence of potential barriers at the grain boundaries, causing quantum confinement of the electrons in the small grains realized in these films. Quantum confinement leads to the initial rise in the optical band gap. On increasing the carrier concentration to the critical value the potentials at the grain boundaries collapse leading, to the abrupt decrease in the optical band gap. Above this carrier concentration the films behave according to existing many-body theories. {copyright} {ital 1997 Materials Research Society.}

  3. Direct Band Gap Gallium Antimony Phosphide (GaSbxP1-x) Alloys

    NASA Astrophysics Data System (ADS)

    Russell, H. B.; Andriotis, A. N.; Menon, M.; Jasinski, J. B.; Martinez-Garcia, A.; Sunkara, M. K.

    2016-02-01

    Here, we report direct band gap transition for Gallium Phosphide (GaP) when alloyed with just 1-2 at% antimony (Sb) utilizing both density functional theory based computations and experiments. First principles density functional theory calculations of GaSbxP1-x alloys in a 216 atom supercell configuration indicate that an indirect to direct band gap transition occurs at x = 0.0092 or higher Sb incorporation into GaSbxP1-x. Furthermore, these calculations indicate band edge straddling of the hydrogen evolution and oxygen evolution reactions for compositions ranging from x = 0.0092 Sb up to at least x = 0.065 Sb making it a candidate for use in a Schottky type photoelectrochemical water splitting device. GaSbxP1-x nanowires were synthesized by reactive transport utilizing a microwave plasma discharge with average compositions ranging from x = 0.06 to x = 0.12 Sb and direct band gaps between 2.21 eV and 1.33 eV. Photoelectrochemical experiments show that the material is photoactive with p-type conductivity. This study brings attention to a relatively uninvestigated, tunable band gap semiconductor system with tremendous potential in many fields.

  4. Direct Band Gap Gallium Antimony Phosphide (GaSbxP1−x) Alloys

    PubMed Central

    Russell, H. B.; Andriotis, A. N.; Menon, M.; Jasinski, J. B.; Martinez-Garcia, A.; Sunkara, M. K.

    2016-01-01

    Here, we report direct band gap transition for Gallium Phosphide (GaP) when alloyed with just 1–2 at% antimony (Sb) utilizing both density functional theory based computations and experiments. First principles density functional theory calculations of GaSbxP1−x alloys in a 216 atom supercell configuration indicate that an indirect to direct band gap transition occurs at x = 0.0092 or higher Sb incorporation into GaSbxP1−x. Furthermore, these calculations indicate band edge straddling of the hydrogen evolution and oxygen evolution reactions for compositions ranging from x = 0.0092 Sb up to at least x = 0.065 Sb making it a candidate for use in a Schottky type photoelectrochemical water splitting device. GaSbxP1−x nanowires were synthesized by reactive transport utilizing a microwave plasma discharge with average compositions ranging from x = 0.06 to x = 0.12 Sb and direct band gaps between 2.21 eV and 1.33 eV. Photoelectrochemical experiments show that the material is photoactive with p-type conductivity. This study brings attention to a relatively uninvestigated, tunable band gap semiconductor system with tremendous potential in many fields. PMID:26860470

  5. Direct band gap silicon crystals predicted by an inverse design method

    NASA Astrophysics Data System (ADS)

    Oh, Young Jun; Lee, In-Ho; Lee, Jooyoung; Kim, Sunghyun; Chang, Kee Joo

    2015-03-01

    Cubic diamond silicon has an indirect band gap and does not absorb or emit light as efficiently as other semiconductors with direct band gaps. Thus, searching for Si crystals with direct band gaps around 1.3 eV is important to realize efficient thin-film solar cells. In this work, we report various crystalline silicon allotropes with direct and quasi-direct band gaps, which are predicted by the inverse design method which combines a conformation space annealing algorithm for global optimization and first-principles density functional calculations. The predicted allotropes exhibit energies less than 0.3 eV per atom and good lattice matches, compared with the diamond structure. The structural stability is examined by performing finite-temperature ab initio molecular dynamics simulations and calculating the phonon spectra. The absorption spectra are obtained by solving the Bethe-Salpeter equation together with the quasiparticle G0W0 approximation. For several allotropes with the band gaps around 1 eV, photovoltaic efficiencies are comparable to those of best-known photovoltaic absorbers such as CuInSe2. This work is supported by the National Research Foundation of Korea (2005-0093845 and 2008-0061987), Samsung Science and Technology Foundation (SSTF-BA1401-08), KIAS Center for Advanced Computation, and KISTI (KSC-2013-C2-040).

  6. Strain-induced optical band gap variation of SnO2 films

    DOE PAGESBeta

    Rus, Stefania Florina; Ward, Thomas Zac; Herklotz, Andreas

    2016-06-29

    In this paper, thickness dependent strain relaxation effects are utilized to study the impact of crystal anisotropy on the optical band gap of epitaxial SnO2 films grown by pulsed laser deposition on (0001)-oriented sapphire substrates. An X-ray diffraction analysis reveals that all films are under tensile biaxial in-plane strain and that strain relaxation occurs with increasing thickness. Variable angle spectroscopic ellipsometry shows that the optical band gap of the SnO2 films continuously increases with increasing film thickness. This increase in the band gap is linearly related to the strain state of the films, which indicates that the main origin ofmore » the band gap change is strain relaxation. The experimental observation is in excellent agreement with results from density functional theory for biaxial in-plane strain. Our research demonstrates that strain is an effective way to tune the band gap of SnO2 films and suggests that strain engineering is an appealing route to tailor the optical properties of oxide semiconductors.« less

  7. Band-gap engineering in chemically conjugated bilayer graphene: Ab initio calculations

    NASA Astrophysics Data System (ADS)

    Duong, Dinh Loc; Lee, Seung Mi; Chae, Sang Hul; Ta, Quang Huy; Lee, Si Young; Han, Gang Hee; Bae, Jung Jun; Lee, Young Hee

    2012-05-01

    One-side chemical conjugation of bilayer graphene has limitations not only on opening a band gap of less than 0.2 eV due to a small electric field across bilayer graphene but also on generating highly degenerate semiconducting properties by shifting the Fermi level into either a valence band or a conduction band due to the requirement of heavy doping concentration. Here, we proposed a new strategy of band-gap engineering of bilayer graphene by chemically conjugating double sides of bilayer graphene, one side with an electron-donating group and another side with an electron-withdrawing group. The compensated charges not only created a large band gap of 0.3 eV by invoking an internally strong local dipole field in bilayer graphene but also removed degeneracy by shifting the Fermi level within the band gap. Our approach is easy and straightforward, environmentally stable, and scalable for integration, which is in good contrast with the previous reports of fabricating nanoribbons and high electric field operation.

  8. Microscopic theoretical model study of band gap opening in AA-stacked bi-layer graphene

    NASA Astrophysics Data System (ADS)

    Sahu, Sivabrata; Parashar, S. K. S.; Rout, G. C.

    2016-05-01

    We address here a tight-binding theoretical model calculation for AA-stacked bi-layer graphene taking into account of a biased potential between two layers to study the density of states and the band dispersion within the total Brillouin zone. We have calculated the electronic Green's function for electron operator corresponding to A and B sub lattices by Zubarev's Green's function technique from which the electronic density of states and the electron band energy dispersion are calculated. The numerically computed density of states and band energy dispersions are investigated by tuning the biased potential to exhibit the band gap by varying the different physical parameters.

  9. Experimental and Theoretical Studies of Photonic Band gaps in Artificial Opals

    NASA Astrophysics Data System (ADS)

    Wang, Lei; Yin, Ming; Arammash, Fouzi; Datta, Timir

    2014-03-01

    Photonic band structure and band gap were numerically computed for a number of closed packed simple cubic and Hexagonal arrangements of non-conducting spheres using ``Finite Difference Time Domain Method''. Photonic gaps were found to exist in the simple cubic overlapping spheres with index of refraction (n) >3.2. Gap increased linearly from 0.117- 0.161 (1/micron) as lattice constant decreased from 0.34 to 0.18 (micron). For less than 3.2 no gap was obtained. Also, no gaps were obtained for hexagonal packing. UV-VIS reflectivity and transmission measurements of polycrystalline bulk artificial opals of silica (SiO2) spheres, ranging from 250nm to 300nm in sphere diameter indicate a reflection peak in the 500-600 nm regimes. Consistent with photonic band gap behavior we find that reflectivity is enhanced in the same wavelength where transmission is reduced. To the best of our knowledge this is the first observation of photonic gap in the visible wave length under ambient conditions. The wave length at the reflectance peak increases with the diameter of the SiO2 spheres, and is approximately twice the diameter following Bragg reflection. DOD Award No 60177-RT-H from ARO.

  10. Effects of corrugation shape on frequency band-gaps for longitudinal wave motion in a periodic elastic layer.

    PubMed

    Sorokin, Vladislav S

    2016-04-01

    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 determined by means of the method of varying amplitudes. For the general symmetric corrugation shape, the width of each odd band-gap is controlled only by one harmonic in the corrugation series with its number being equal to the number of the band-gap. Widths of even band-gaps, however, are influenced by all the harmonics involved in the corrugation series, so that the lower frequency band-gaps can emerge. These are band-gaps located below the frequency corresponding to the lowest harmonic in the corrugation series. For the general non-symmetric corrugation shape, the mth band-gap is controlled only by one, the mth, 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, e.g., transverse or torsional vibration.

  11. Effects of corrugation shape on frequency band-gaps for longitudinal wave motion in a periodic elastic layer.

    PubMed

    Sorokin, Vladislav S

    2016-04-01

    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 determined by means of the method of varying amplitudes. For the general symmetric corrugation shape, the width of each odd band-gap is controlled only by one harmonic in the corrugation series with its number being equal to the number of the band-gap. Widths of even band-gaps, however, are influenced by all the harmonics involved in the corrugation series, so that the lower frequency band-gaps can emerge. These are band-gaps located below the frequency corresponding to the lowest harmonic in the corrugation series. For the general non-symmetric corrugation shape, the mth band-gap is controlled only by one, the mth, 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, e.g., transverse or torsional vibration. PMID:27106336

  12. Experimental Work With Photonic Band Gap Fiber: Building A Laser Electron Accelerator

    SciTech Connect

    Lincoln, Melissa; Ischebeck, Rasmus; Nobel, Robert; Siemann, Robert; /SLAC

    2006-09-29

    In the laser acceleration project E-163 at the Stanford Linear Accelerator Center, work is being done toward building a traveling wave accelerator that uses as its accelerating structure a length of photonic band gap fiber. The small scale of the optical fiber allows radiation at optical wavelengths to be used to provide the necessary accelerating energy. Optical wavelength driving energy in a small structure yields higher accelerating fields. The existence of a speed-of-light accelerating mode in a photonic band gap fiber has been calculated previously [1]. This paper presents an overview of several of the experimental challenges posed in the development of the proposed photonic band gap fiber accelerator system.

  13. Design of two-dimensional photonic crystals with large absolute band gaps using a genetic algorithm

    NASA Astrophysics Data System (ADS)

    Shen, Linfang; Ye, Zhuo; He, Sailing

    2003-07-01

    A two-stage genetic algorithm (GA) with a floating mutation probability is developed to design a two-dimensional (2D) photonic crystal of a square lattice with the maximal absolute band gap. The unit cell is divided equally into many square pixels, and each filling pattern of pixels with two dielectric materials corresponds to a chromosome consisting of binary digits 0 and 1. As a numerical example, the two-stage GA gives a 2D GaAs structure with a relative width of the absolute band gap of about 19%. After further optimization, a new 2D GaAs photonic crystal is found with an absolute band gap much larger than those reported before.

  14. Band gap engineering in polymers through chemical doping and applied mechanical strain

    NASA Astrophysics Data System (ADS)

    Lanzillo, Nicholas A.; Breneman, Curt M.

    2016-08-01

    We report simulations based on density functional theory and many-body perturbation theory exploring the band gaps of common crystalline polymers including polyethylene, polypropylene and polystyrene. Our reported band gaps of 8.6 eV for single-chain polyethylene and 9.1 eV for bulk crystalline polyethylene are in excellent agreement with experiment. The effects of chemical doping along the polymer backbone and side-groups are explored, and the use mechanical strain as a means to modify the band gaps of these polymers over a range of several eV while leaving the dielectric constant unchanged is discussed. This work highlights some of the opportunities available to engineer the electronic properties of polymers with wide-reaching implications for polymeric dielectric materials used for capacitive energy storage.

  15. Method of manufacturing flexible metallic photonic band gap structures, and structures resulting therefrom

    DOEpatents

    Gupta, Sandhya; Tuttle, Gary L.; Sigalas, Mihail; McCalmont, Jonathan S.; Ho, Kai-Ming

    2001-08-14

    A method of manufacturing a flexible metallic photonic band gap structure operable in the infrared region, comprises the steps of spinning on a first layer of dielectric on a GaAs substrate, imidizing this first layer of dielectric, forming a first metal pattern on this first layer of dielectric, spinning on and imidizing a second layer of dielectric, and then removing the GaAs substrate. This method results in a flexible metallic photonic band gap structure operable with various filter characteristics in the infrared region. This method may be used to construct multi-layer flexible metallic photonic band gap structures. Metal grid defects and dielectric separation layer thicknesses are adjusted to control filter parameters.

  16. Local strain effect on the band gap engineering of graphene by a first-principles study

    SciTech Connect

    Gui, Gui; Booske, John; Ma, Zhenqiang E-mail: mazq@engr.wisc.edu; Morgan, Dane; Zhong, Jianxin E-mail: mazq@engr.wisc.edu

    2015-02-02

    We have systematically investigated the effect of local strain on electronic properties of graphene by first-principles calculations. Two major types of local strain, oriented along the zigzag and the armchair directions, have been studied. We find that local strain with a proper range and strength along the zigzag direction results in opening of significant band gaps in graphene, on the order of 10{sup −1 }eV; whereas, local strain along the armchair direction cannot open a significant band gap in graphene. Our results show that appropriate local strain can effectively open and tune the band gap in graphene; therefore, the electronic and transport properties of graphene can also be modified.

  17. Band gap engineering in polymers through chemical doping and applied mechanical strain.

    PubMed

    Lanzillo, Nicholas A; Breneman, Curt M

    2016-08-17

    We report simulations based on density functional theory and many-body perturbation theory exploring the band gaps of common crystalline polymers including polyethylene, polypropylene and polystyrene. Our reported band gaps of 8.6 eV for single-chain polyethylene and 9.1 eV for bulk crystalline polyethylene are in excellent agreement with experiment. The effects of chemical doping along the polymer backbone and side-groups are explored, and the use mechanical strain as a means to modify the band gaps of these polymers over a range of several eV while leaving the dielectric constant unchanged is discussed. This work highlights some of the opportunities available to engineer the electronic properties of polymers with wide-reaching implications for polymeric dielectric materials used for capacitive energy storage.

  18. A new silicon phase with direct band gap and novel optoelectronic properties

    SciTech Connect

    Guo, Yaguang; Wang, Qian; Kawazoe, Yoshiyuki; Jena, Puru

    2015-09-23

    Due to the compatibility with the well-developed Si-based semiconductor industry, there is considerable interest in developing silicon structures with direct energy band gaps for effective sunlight harvesting. In this paper, using silicon triangles as the building block, we propose a new silicon allotrope with a direct band gap of 0.61 eV, which is dynamically, thermally and mechanically stable. Symmetry group analysis further suggests that dipole transition at the direct band gap is allowed. Additionally, this new allotrope displays large carrier mobility (~104 cm/V · s) at room temperature and a low mass density (1.71 g/cm3), making it a promising material for optoelectronic applications.

  19. A new silicon phase with direct band gap and novel optoelectronic properties

    DOE PAGESBeta

    Guo, Yaguang; Wang, Qian; Kawazoe, Yoshiyuki; Jena, Puru

    2015-09-23

    Due to the compatibility with the well-developed Si-based semiconductor industry, there is considerable interest in developing silicon structures with direct energy band gaps for effective sunlight harvesting. In this paper, using silicon triangles as the building block, we propose a new silicon allotrope with a direct band gap of 0.61 eV, which is dynamically, thermally and mechanically stable. Symmetry group analysis further suggests that dipole transition at the direct band gap is allowed. Additionally, this new allotrope displays large carrier mobility (~104 cm/V · s) at room temperature and a low mass density (1.71 g/cm3), making it a promising materialmore » for optoelectronic applications.« less

  20. A New Silicon Phase with Direct Band Gap and Novel Optoelectronic Properties

    PubMed Central

    Guo, Yaguang; Wang, Qian; Kawazoe, Yoshiyuki; Jena, Puru

    2015-01-01

    Due to the compatibility with the well-developed Si-based semiconductor industry, there is considerable interest in developing silicon structures with direct energy band gaps for effective sunlight harvesting. In this paper, using silicon triangles as the building block, we propose a new silicon allotrope with a direct band gap of 0.61 eV, which is dynamically, thermally and mechanically stable. Symmetry group analysis further suggests that dipole transition at the direct band gap is allowed. In addition, this new allotrope displays large carrier mobility (~104 cm/V · s) at room temperature and a low mass density (1.71 g/cm3), making it a promising material for optoelectronic applications. PMID:26395926

  1. Synthesis of copper quantum dots by chemical reduction method and tailoring of its band gap

    NASA Astrophysics Data System (ADS)

    Prabhash, P. G.; Nair, Swapna S.

    2016-05-01

    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.

  2. Band gap engineering in polymers through chemical doping and applied mechanical strain.

    PubMed

    Lanzillo, Nicholas A; Breneman, Curt M

    2016-08-17

    We report simulations based on density functional theory and many-body perturbation theory exploring the band gaps of common crystalline polymers including polyethylene, polypropylene and polystyrene. Our reported band gaps of 8.6 eV for single-chain polyethylene and 9.1 eV for bulk crystalline polyethylene are in excellent agreement with experiment. The effects of chemical doping along the polymer backbone and side-groups are explored, and the use mechanical strain as a means to modify the band gaps of these polymers over a range of several eV while leaving the dielectric constant unchanged is discussed. This work highlights some of the opportunities available to engineer the electronic properties of polymers with wide-reaching implications for polymeric dielectric materials used for capacitive energy storage. PMID:27324304

  3. The electronic structures of vanadate salts: Cation substitution as a tool for band gap manipulation

    NASA Astrophysics Data System (ADS)

    Dolgos, Michelle R.; Paraskos, Alexandra M.; Stoltzfus, Matthew W.; Yarnell, Samantha C.; Woodward, Patrick M.

    2009-07-01

    The electronic structures of six ternary metal oxides containing isolated vanadate ions, Ba 3(VO 4) 2, Pb 3(VO 4) 2, YVO 4, BiVO 4, CeVO 4 and Ag 3VO 4 were studied using diffuse reflectance spectroscopy and electronic structure calculations. While the electronic structure near the Fermi level originates largely from the molecular orbitals of the vanadate ion, both experiment and theory show that the cation can strongly influence these electronic states. The observation that Ba 3(VO 4) 2 and YVO 4 have similar band gaps, both 3.8 eV, shows that cations with a noble gas configuration have little impact on the electronic structure. Band structure calculations support this hypothesis. In Pb 3(VO 4) 2 and BiVO 4 the band gap is reduced by 0.9-1.0 eV through interactions of (a) the filled cation 6 s orbitals with nonbonding O 2 p states at the top of the valence band, and (b) overlap of empty 6 p orbitals with antibonding V 3 d-O 2 p states at the bottom of the conduction band. In Ag 3VO 4 mixing between filled Ag 4 d and O 2 p states destabilizes states at the top of the valence band leading to a large decrease in the band gap ( Eg=2.2 eV). In CeVO 4 excitations from partially filled 4 f orbitals into the conduction band lower the effective band gap to 1.8 eV. In the Ce 1-xBi xVO 4 (0≤ x≤0.5) and Ce 1-xY xVO 4 ( x=0.1, 0.2) solid solutions the band gap narrows slightly when Bi 3+ or Y 3+ are introduced. The nonlinear response of the band gap to changes in composition is a result of the localized nature of the Ce 4 f orbitals.

  4. An efficient method of DFT/LDA band-gap correction

    NASA Astrophysics Data System (ADS)

    Scharoch, Pawel; Winiarski, Maciej

    2013-12-01

    It has been shown that the underestimated by DFT/LDA(GGA) band-gap can be efficiently corrected by an averaging procedure of transition energies over a region close to the direct band-gap transition, which we call the Δ(EIG) method (the differences in the Kohn-Sham eigenvalues). For small excitations the averaging appears to be equivalent to the Δ(SCF) approach (differences in the self-consistent energies), which is a consequence of Janak’s theorem and has been confirmed numerically. The Gaussian distribution in k-space for electronic excitation has been used (occupation numbers in the Δ(SCF) or eigenenergy sampling in the Δ(EIG)). A systematic behavior of the k-space localization parameter σk correcting the band-gap has been observed in numerical experiments. On that basis some sampling schemes for band-gap correction have been proposed and tested in the prediction of the band-gap behavior in InxGa(1-x)N semiconducting alloy, and a very good agreement with independent calculations has been obtained. In the context of the work the issue of electron localization in the r-space has been discussed which, as it has been predicted by Mori-Sánchez et al. [P. Mori-Sánchez, A.J. Cohen, W. Yang, Phys. Rev. Lett. 100 (2008) 146401], should reduce the effect of the convex behavior of the LDA/GGA functionals and improve the band-gap prediction within DFT/LDA(GGA). A scheme for electron localization in r-space has been suggested.

  5. Fundamental Role of Oxygen Stoichiometry in Controlling the Band Gap and Reactivity of Cupric Oxide Nanosheets.

    PubMed

    Fishman, Zachary S; Rudshteyn, Benjamin; He, Yulian; Liu, Bolun; Chaudhuri, Subhajyoti; Askerka, Mikhail; Haller, Gary L; Batista, Victor S; Pfefferle, Lisa D

    2016-08-31

    CuO is a nonhazardous, earth-abundant material that has exciting potential for use in solar cells, photocatalysis, and other optoelectronic applications. While progress has been made on the characterization of properties and reactivity of CuO, there remains significant controversy on how to control the precise band gap by tuning conditions of synthetic methods. Here, we combine experimental and theoretical methods to address the origin of the wide distribution of reported band gaps for CuO nanosheets. We establish reaction conditions to control the band gap and reactivity via a high-temperature treatment in an oxygen-rich environment. SEM, TEM, XRD, and BET physisorption reveals little to no change in nanostructure, crystal structure, or surface area. In contrast, UV-vis spectroscopy shows a modulation in the material band gap over a range of 330 meV. A similar trend is found in H2 temperature-programmed reduction where peak H2 consumption temperature decreases with treatment. Calculations of the density of states show that increasing the oxygen to copper coverage ratio of the surface accounts for most of the observed changes in the band gap. An oxygen exchange mechanism, supported by (18)O2 temperature-programmed oxidation, is proposed to be responsible for changes in the CuO nanosheet oxygen to copper stoichiometry. The changes induced by oxygen depletion/deposition serve to explain discrepancies in the band gap of CuO, as reported in the literature, as well as dramatic differences in catalytic performance.

  6. Towards a complete photonic band gap in the visible

    NASA Astrophysics Data System (ADS)

    Velikov, K. P.

    2002-03-01

    The first part of the thesis describes the fabrication and the characterization of face-centered-cubic (fcc) photonic crystals (PCs) of dielectric (core-shell) spheres in a low-dielectric host (air). We demonstrate the synthesis and optical characterization of the PC's building blocks: well-defined core-shell colloidal particles and hollow shells of zinc sulfide (ZnS) and silica (SiO2). The synthesis method allows for the production of monodisperse particles with a tunable core-to-shell size ratio and total radius. By use of the controlled drying method, we demonstrate the fabrication of large planar PCs of well-defined thickness from SiO2, ZnS, and ZnS-core-SiO2-shell colloidal particles. We demonstrate, both experimentally and theoretically, that the relative stop gap width in the (111) fcc crystallographic direction in the case of high-index core and low-index shell spheres is larger than in a PC of homogeneous spheres of either material. The second part of the thesis focuses on the preparation and characterization of photonic materials of different degree of order made of metal colloidal particles. We demonstrate the synthesis and characterization of large (R > 100 nm) silver (Ag) particles. The particles are obtained by reducing silver nitrate with ascorbic acid in aqueous solutions in the presence of a protective polymer. The resulting particles are spherical porous aggregates with a low polydispersity (< 20%) and surface roughness on the order of a few nanometers. The optical properties on a single-particle level are well described if an effective dielectric constant is used. Depending on the volume fraction and the effective polydispersity, in water these particles form charge-stabilized glasses or crystals. Under illumination with white light, these samples display bright colors. A strong modulation is found in the reflectivity of photonic glasses possessing a short-range order only. The general features in the experimental spectra are found in the

  7. Crystal structure and band gap of AlGaAsN

    NASA Astrophysics Data System (ADS)

    Munich, D. P.; Pierret, R. F.

    1987-09-01

    Quantum dielectric theory is applied to the quaternary alloy Al xGa 1- xAs 1- yN y to predict its electronic properties as a function of Al and N mole fractions. Results are presented for the expected crystal structure, minimum electron energy band gap, and direction in k-space of the band gap minimum for all x and y values. The results suggest that, for a proper choice of x and y, Al xGa 1- xAs 1- yN y could exhibit certain advantages over Al xGa 1- xAs when utilized in field-effect transistor structures.

  8. Mie Resonances, Infrared Emission, and the Band Gap of InN

    NASA Astrophysics Data System (ADS)

    Shubina, T. V.; Ivanov, S. V.; Jmerik, V. N.; Solnyshkov, D. D.; Vekshin, V. A.; Kop'ev, P. S.; Vasson, A.; Leymarie, J.; Kavokin, A.; Amano, H.; Shimono, K.; Kasic, A.; Monemar, B.

    2004-03-01

    Mie resonances due to scattering or absorption of light in InN-containing clusters of metallic In may have been erroneously interpreted as the infrared band gap absorption in tens of papers. Here we show by direct thermally detected optical absorption measurements that the true band gap of InN is markedly wider than the currently accepted 0.7eV. Microcathodoluminescence studies complemented by the imaging of metallic In have shown that bright infrared emission at 0.7 0.8eV arises in a close vicinity of In inclusions and is likely associated with surface states at the metal/InN interfaces.

  9. Structural studies and band gap tuning of Cr doped ZnO nanoparticles

    SciTech Connect

    Srinet, Gunjan Kumar, Ravindra Sajal, Vivek

    2014-04-24

    Structural and optical properties of Cr doped ZnO nanoparticles prepared by the thermal decomposition method are presented. X-ray diffraction studies confirmed the substitution of Cr on Zn sites without changing the wurtzite structure of ZnO. Modified form of W-H equations was used to calculate various physical parameters and their variation with Cr doping is discussed. Significant red shift was observed in band gap, i.e., a band gap tuning is achieved by Cr doping which could eventually be useful for optoelectronic applications.

  10. Spin and band-gap engineering in copper-doped BN sheet

    SciTech Connect

    Zhou, Yungang; Jiang, Xiao-dong; Duan, G.; Gao, Fei; Zu, Xiaotao T.

    2010-05-01

    We perform first-principles calculations on single- or dimer-Cu absorbed BN sheet. It was found that the band gap of BN sheet was reduced due to the emergence of certain impurity states arisen from Cu atom. The value of band gap depends on the adsorption configuration. Unpaired electron in absorbed single-Cu atom is polarized causing a magnetic moment of 1.0 μB, while no magnetic moment has been detected after dimer-Cu adsorption. Comparing the analogous carbon nanostructures, Cu-absorbed BN sheet is more resistant to oxidation and thereby is more experimentally accessible.

  11. Role of excited states in Shockley-Read-Hall recombination in wide-band-gap semiconductors

    NASA Astrophysics Data System (ADS)

    Alkauskas, Audrius; Dreyer, Cyrus E.; Lyons, John L.; Van de Walle, Chris G.

    2016-05-01

    Defect-assisted recombination is an important limitation on efficiency of optoelectronic devices. However, since nonradiative capture rates decrease exponentially with the energy of the transition, the mechanisms by which such recombination can take place in wide-band-gap materials are unclear. Using electronic structure calculations we uncover the crucial role of electronic excited states in nonradiative recombination processes. The impact is elucidated with examples for the group-III nitrides, for which accumulating experimental evidence indicates that defect-assisted recombination limits efficiency. Our work provides insights into the physics of nonradiative recombination, and the mechanisms are suggested to be ubiquitous in wide-band-gap semiconductors.

  12. The scaling of the effective band gaps in indium-arsenide quantum dots and wires.

    PubMed

    Wang, Fudong; Yu, Heng; Jeong, Sohee; Pietryga, Jeffrey M; Hollingsworth, Jennifer A; Gibbons, Patrick C; Buhro, William E

    2008-09-23

    Colloidal InAs quantum wires having diameters in the range of 5-57 nm and narrow diameter distributions are grown from Bi nanoparticles by the solution-liquid-solid (SLS) mechanism. The diameter dependence of the effective band gaps (DeltaE(g)s) in the wires is determined from photoluminescence spectra and compared to the experimental results for InAs quantum dots and rods and to the predictions of various theoretical models. The DeltaE(g) values for InAs quantum dots and wires are found to scale linearly with inverse diameter (d(-1)), whereas the simplest confinement models predict that DeltaE(g) should scale with inverse-square diameter (d(-2)). The difference in the observed and predicted scaling dimension is attributed to conduction-band nonparabolicity induced by strong valence-band-conduction-band coupling in the narrow-gap InAs semiconductor.

  13. Band gap bowing in NixMg1‑xO

    NASA Astrophysics Data System (ADS)

    Niedermeier, Christian A.; Råsander, Mikael; Rhode, Sneha; Kachkanov, Vyacheslav; Zou, Bin; Alford, Neil; Moram, Michelle A.

    2016-08-01

    Epitaxial transparent oxide NixMg1‑xO (0 ≤ x ≤ 1) thin films were grown on MgO(100) substrates by pulsed laser deposition. High-resolution synchrotron X-ray diffraction and high-resolution transmission electron microscopy analysis indicate that the thin films are compositionally and structurally homogeneous, forming a completely miscible solid solution. Nevertheless, the composition dependence of the NixMg1‑xO optical band gap shows a strong non-parabolic bowing with a discontinuity at dilute NiO concentrations of x < 0.037. Density functional calculations of the NixMg1‑xO band structure and the density of states demonstrate that deep Ni 3d levels are introduced into the MgO band gap, which significantly reduce the fundamental gap as confirmed by optical absorption spectra. These states broaden into a Ni 3d-derived conduction band for x > 0.074 and account for the anomalously large band gap narrowing in the NixMg1‑xO solid solution system.

  14. Band gap bowing in NixMg1−xO

    PubMed Central

    Niedermeier, Christian A.; Råsander, Mikael; Rhode, Sneha; Kachkanov, Vyacheslav; Zou, Bin; Alford, Neil; Moram, Michelle A.

    2016-01-01

    Epitaxial transparent oxide NixMg1−xO (0 ≤ x ≤ 1) thin films were grown on MgO(100) substrates by pulsed laser deposition. High-resolution synchrotron X-ray diffraction and high-resolution transmission electron microscopy analysis indicate that the thin films are compositionally and structurally homogeneous, forming a completely miscible solid solution. Nevertheless, the composition dependence of the NixMg1−xO optical band gap shows a strong non-parabolic bowing with a discontinuity at dilute NiO concentrations of x < 0.037. Density functional calculations of the NixMg1−xO band structure and the density of states demonstrate that deep Ni 3d levels are introduced into the MgO band gap, which significantly reduce the fundamental gap as confirmed by optical absorption spectra. These states broaden into a Ni 3d-derived conduction band for x > 0.074 and account for the anomalously large band gap narrowing in the NixMg1−xO solid solution system. PMID:27503808

  15. Band gap engineering via electrostatic chemical strain in cation ordered LaSrAlO4

    NASA Astrophysics Data System (ADS)

    Balachandran, Prasanna V.; Rondinelli, James M.

    2014-03-01

    In this work, we employ density functional theory to examine a novel design route that employs A-site cation ordering to engineer the band gaps of (A,A')BO4 Ruddlesden-Popper (RP) oxides. Using LaSrAlO4 as a model material, we show that the band gap is highly sensitive to the A-site cation ordering ranging from 3-4.5 eV. When the [AlO2]-1 layers are interleaved between two chemically equivalent [LaO]1+ or [SrO]0+ layers, we obtain the smallest band gap with a reduction of ~1 eV determined from the Heyd, Scuseria, and Ernzerhof (HSE) hybrid exchange-correlation functional. We relate the observed band gap reduction to the local bond distortions arising from electrostatic chemical strain induced changes to the O 2 p and La 5 d states in the valence and conduction bands, respectively. The project was supported by The Defense Advanced Research Projects Agency (grant no. N66001-12-4224). The views, opinions, and/or findings reported here are solely those of the authors and do not represent official views of DARPA or DOD.

  16. Band-gap engineering with a twist: Formation of intercalant superlattices in twisted graphene bilayers

    NASA Astrophysics Data System (ADS)

    Symalla, Franz; Shallcross, Sam; Beljakov, Igor; Fink, Karin; Wenzel, Wolfgang; Meded, Velimir

    2015-05-01

    Graphene-based materials have long been considered as promising building blocks for a new generation of high-frequency (terahertz) electronic devices, but their use is complicated by the lack of an intrinsic band gap in graphene itself. Here we exploit synthetically controllable incommensuration of twisted graphene bilayers as a scaffold for intercalation of alkali metal ions with the periodicity of the bilayer supercell. Systematic exploration of the energy profiles of the ions as a function of position suggests that the alkali metal ions aggregate commensurately with the symmetry of the twisted bilayer. The intercalated alkali metal ions act as a source of a periodic perturbation on the level of the bilayer supercell, which permits opening and engineering of a band gap between graphene's π bands. The twist angle between the graphene layers determines the structure and disorder of the intercalant sublattice and, consequently, the magnitude of the band gap. Appropriate choices of the intercalant and twist angle thus permit band-gap engineering in graphene. We offer arguments that the impact of intercalation on the all important charge mobility of graphene will be rather small.

  17. Band gap bowing in NixMg1-xO.

    PubMed

    Niedermeier, Christian A; Råsander, Mikael; Rhode, Sneha; Kachkanov, Vyacheslav; Zou, Bin; Alford, Neil; Moram, Michelle A

    2016-01-01

    Epitaxial transparent oxide NixMg1-xO (0 ≤ x ≤ 1) thin films were grown on MgO(100) substrates by pulsed laser deposition. High-resolution synchrotron X-ray diffraction and high-resolution transmission electron microscopy analysis indicate that the thin films are compositionally and structurally homogeneous, forming a completely miscible solid solution. Nevertheless, the composition dependence of the NixMg1-xO optical band gap shows a strong non-parabolic bowing with a discontinuity at dilute NiO concentrations of x < 0.037. Density functional calculations of the NixMg1-xO band structure and the density of states demonstrate that deep Ni 3d levels are introduced into the MgO band gap, which significantly reduce the fundamental gap as confirmed by optical absorption spectra. These states broaden into a Ni 3d-derived conduction band for x > 0.074 and account for the anomalously large band gap narrowing in the NixMg1-xO solid solution system. PMID:27503808

  18. Robust topology optimization of three-dimensional photonic-crystal band-gap structures.

    PubMed

    Men, H; Lee, K Y K; Freund, R M; Peraire, J; Johnson, S G

    2014-09-22

    We perform full 3D topology optimization (in which "every voxel" of the unit cell is a degree of freedom) of photonic-crystal structures in order to find optimal omnidirectional band gaps for various symmetry groups, including fcc (including diamond), bcc, and simple-cubic lattices. Even without imposing the constraints of any fabrication process, the resulting optimal gaps are only slightly larger than previous hand designs, suggesting that current photonic crystals are nearly optimal in this respect. However, optimization can discover new structures, e.g. a new fcc structure with the same symmetry but slightly larger gap than the well known inverse opal, which may offer new degrees of freedom to future fabrication technologies. Furthermore, our band-gap optimization is an illustration of a computational approach to 3D dispersion engineering which is applicable to many other problems in optics, based on a novel semidefinite-program formulation for nonconvex eigenvalue optimization combined with other techniques such as a simple approach to impose symmetry constraints. We also demonstrate a technique for robust topology optimization, in which some uncertainty is included in each voxel and we optimize the worst-case gap, and we show that the resulting band gaps have increased robustness to systematic fabrication errors. PMID:25321732

  19. Characterization of wide band gap semiconductors and multiferroic materials

    NASA Astrophysics Data System (ADS)

    Cai, Bo

    Structural, optical and electrical properties of zinc oxide (ZnO), aluminum nitride (AlN), and lutetium ferrite (LuFe2O4) have been investigated. Temperature dependent Hall Effect measurements were performed between 80 and 800 K for phosphorus (P) and arsenic (As) doped ZnO thin films grown on c-plane sapphire substrate by RF magnetron sputtering. These samples exhibited n-type conductivity throughout the temperature range with carrier concentration of 3.85 x 1016 cm-3 and 3.65 x 10 17 cm-3 at room temperature for P-doped and As-doped ZnO films, respectively. The Arrhenius plots of free electron concentration of those doped samples showed double thermal activation processes with a small activation energy of about 0.04 eV due to shallow donors and a large activation energy of about 0.8 eV due to deep donors. The deep donor level could be related to oxygen vacancy. For undoped ZnO layer, growth condition was optimized to use as low background electron buffer layer. Hall Effect measurements showed that the resistivity and background electron concentration of the films decreases as the substrate temperature increases. The film deposited at 900 oC has more than two orders less background electron concentration than that deposited at 300 °C. Based on photoluminescence and Transmission Electron Microscopy (TEM) analysis, the ZnO grown under this condition is formed to be a greatly reduced density of stacking faults. Transmission electron microscopy (TEM) was employed to investigate dislocations in aluminum nitride (AlN) epilayers grown on sapphire substrate using three-step growth method by metal organic chemical vapor deposition (MOCVD). AlN epilayers grown by this method have smooth surfaces, narrow width of X-ray rocking curves, and strong band edge photoluminescence (PL) emissions with low impurity emissions. Transmission electron microscopy revealed that most of the threading dislocations are annihilated within 300 nm. Stacking faults are greatly reduced in the

  20. Systematic topology optimization of solid-solid phononic crystals for multiple separate band-gaps with different polarizations.

    PubMed

    Liu, Zong-Fa; Wu, Bin; He, Cun-Fu

    2016-02-01

    Phononic crystals (PnCs) have attracted considerable interest due to their unique and outstanding band-gap characteristics. In many applications, it is desirable to have a unit cell with specific band-gaps. The distribution of elastic materials within a unit cell has significant effect on the band-gaps, which is extremely difficult to be determined without systematic synthesis method. In this paper, topology optimization techniques are utilized to obtain two-dimensional (2D) square lattice PnCs with maximized relative band-gaps between multiple consecutive bands. The optimization follows two-stage design process using Genetic algorithms (GAs) in combination with finite element method (FEM). Three numerical examples are given to optimize 2D steel/epoxy PnCs in one-eighth symmetry for coupled mode, shear mode and mixed mode respectively. The results show that the optimized PnCs with different band-gaps, which can easily be found by the developed method, have different materials layout, and the PnCs with the lowest order band-gap are simple lattice and have the highest value of application in noise reduction and vibration isolation. Some optimized PnCs with higher order band-gaps have the same lattice as those with the lowest order band-gap, and whose absolute band-gaps are inversely proportional to the minimum feature size of primitive cells. PMID:26456279

  1. Generalized thermoelastic wave band gaps in phononic crystals without energy dissipation

    NASA Astrophysics Data System (ADS)

    Wu, Ying; Yu, Kaiping; Li, Xiao; Zhou, Haotian

    2016-01-01

    We present a theoretical investigation of the thermoelastic wave propagation in the phononic crystals in the context of Green-Nagdhi theory by taking thermoelastic coupling into account. The thermal field is assumed to be steady. Thermoelastic wave band structures of 3D and 2D are derived by using the plane wave expansion method. For the 2D problem, the anti-plane shear mode is not affected by the temperature difference. Thermoelastic wave bands of the in-plane x-y mode are calculated for lead/silicone rubber, aluminium/silicone rubber, and aurum/silicone rubber phononic crystals. The new findings in the numerical results indicate that the thermoelastic wave bands are composed of the pure elastic wave bands and the thermal wave bands, and that the thermal wave bands can serve as the low boundary of the first band gap when the filling ratio is low. In addition, for the lead/silicone rubber phononic crystals the effects of lattice type (square, rectangle, regular triangle, and hexagon) and inclusion shape (circle, oval, and square) on the normalized thermoelastic bandwidth and the upper/lower gap boundaries are analysed and discussed. It is concluded that their effects on the thermoelastic wave band structure are remarkable.

  2. Optical properties and band gap of single- and few-layer MoTe2 crystals.

    PubMed

    Ruppert, Claudia; Aslan, Ozgur Burak; Heinz, Tony F

    2014-11-12

    Single- and few-layer crystals of exfoliated MoTe2 have been characterized spectroscopically by photoluminescence, Raman scattering, and optical absorption measurements. We find that MoTe2 in the monolayer limit displays strong photoluminescence. On the basis of complementary optical absorption results, we conclude that monolayer MoTe2 is a direct-gap semiconductor with an optical band gap of 1.10 eV. This new monolayer material extends the spectral range of atomically thin direct-gap materials from the visible to the near-infrared.

  3. Optical properties and band gap of single- and few-layer MoTe2 crystals.

    PubMed

    Ruppert, Claudia; Aslan, Ozgur Burak; Heinz, Tony F

    2014-11-12

    Single- and few-layer crystals of exfoliated MoTe2 have been characterized spectroscopically by photoluminescence, Raman scattering, and optical absorption measurements. We find that MoTe2 in the monolayer limit displays strong photoluminescence. On the basis of complementary optical absorption results, we conclude that monolayer MoTe2 is a direct-gap semiconductor with an optical band gap of 1.10 eV. This new monolayer material extends the spectral range of atomically thin direct-gap materials from the visible to the near-infrared. PMID:25302768

  4. Relationship between band gap and bond length alternation in organic conjugated polymers

    NASA Astrophysics Data System (ADS)

    Bredas, J. L.

    1985-04-01

    A description is given of calculations of the evolution of the band gap as a function of geometry in conjugated polymers based on aromatic rings; polyparaphenylene, polypyrrole, polythiophene. The results demonstrate that the gap decreases as a function of increasing quinoid character of the backbone and is thus not minimal in the case of zero bond length alternation, in contrast to the situation found in polyacetylene-like compounds. The consequences of these results are stressed for the understanding of the effects of doping and for the design of new organic polymers with small gaps.

  5. First-principles study of doping and band gap anomalies in delafossite transparent conductive oxides

    NASA Astrophysics Data System (ADS)

    Nie, Xiliang; Wei, Su-Huai; Zhang, S. B.

    2002-03-01

    Despite the success of n-type transparent conductive oxides (TCOs) in flat panel display, solar cell, and touch panel applications, p-type TCOs are rare. Recently, however, several p-type TCO films such as SrCu_2O2 and delafossite CuM^IIIO2 where M^III=Al, Ga, and In have been successfully demonstrated. These materials have some very unusual properties: (i) The band gaps increase with increasing atomic number. This contradicts the trend in normal semiconductors including those with the same group III elements. (ii) Bipolar doping (namely both p- and n-type doping) is observed only in the largest band gap CuInO_2. This contradicts the doping limit rule [1] as no similar trend has ever been observed in any other semiconductors. Here, using first-principles method, we calculate the electronic and optical properties of CuM^IIIO_2. We found that the fundamental direct gap decreases with the increase of the atomic number, following the general trend in conventional semiconductors. But the optical band gap (which has been used in the above experiments to define the band gap) follows an opposite trend. This happens because optical transition at the fundamental direct gap is forbidden as both states have the same parity (even). On the other hand, CuInO2 has exceptionally low conduction band minimum (CBM), 1.48 eV lower than CuAlO_2. According to the doping limit rule [1], low CBM implies good n-type dopability. Our findings explain the puzzling combination of good transparency with bipolar dopability in CuInO_2. This work was supported by the U. S. DOE-SC-BES under contract No. DE-AC36-99GO10337. [1] S. B. Zhang, S. -H. Wei, and A. Zunger, J. Appl. Phys. 83, 3192 (1998).

  6. Improvement of band gap profile in Cu(InGa)Se{sub 2} solar cells through rapid thermal annealing

    SciTech Connect

    Chen, D.S.; Yang, J.; Yang, Z.B.; Xu, F.; Du, H.W.; Ma, Z.Q.

    2014-06-01

    Highlights: • Proper RTA treatment can effectively optimize band gap profile to more expected level. • Inter-diffusion of atoms account for the improvement of the graded band gap profile. • The variation of the band gap profile created an absolute gain in the efficiency by 1.22%. - Abstract: In the paper, the effect of rapid thermal annealing on non-optimal double-graded band gap profiles was investigated by using X-ray photoelectron spectroscopy and capacitance–voltage measurement techniques. Experimental results revealed that proper rapid thermal annealing treatment can effectively improve band gap profile to more optimal level. The annealing treatment could not only reduce the values of front band gap and minimum band gap, but also shift the position of the minimum band gap toward front electrode and enter into space charge region. In addition, the thickness of Cu(InGa)Se{sub 2} thin film decreased by 25 nm after rapid thermal annealing treatment. All of these modifications were attributed to the inter-diffusion of atoms during thermal treatment process. Simultaneously, the variation of the band gap profile created an absolute gain in the efficiency by 1.22%, short-circuit current density by 2.16 mA/cm{sup 2} and filled factor by 3.57%.

  7. Size of the Organic Cation Tunes the Band Gap of Colloidal Organolead Bromide Perovskite Nanocrystals.

    PubMed

    Mittal, Mona; Jana, Atanu; Sarkar, Sagar; Mahadevan, Priya; Sapra, Sameer

    2016-08-18

    A few approaches have been employed to tune the band gap of colloidal organic-inorganic trihalide perovskites (OTPs) nanocrystals by changing the halide anion. However, to date, there is no report of electronic structure tuning of perovskite NCs upon changing the organic cation. We report here, for the first time, the room temperature colloidal synthesis of (EA)x(MA)1-xPbBr3 nanocrystals (NCs) (where, x varies between 0 and 1) to tune the band gap of hybrid organic-inorganic lead perovskite NCs from 2.38 to 2.94 eV by varying the ratio of ethylammonium (EA) and methylammonium (MA) cations. The tuning of band gap is confirmed by electronic structure calculations within density functional theory, which explains the increase in the band gap upon going toward larger "A" site cations in APbBr3 NCs. The photoluminescence quantum yield (PLQY) of these NCs lies between 5% to 85% and the average lifetime falls in the range 1.4 to 215 ns. A mixture of MA cations and its higher analog EA cations provide a versatile tool to tune the structural as well as optoelectronic properties of perovskite NCs. PMID:27494515

  8. Anisotropic Effective Mass, Optical Property, and Enhanced Band Gap in BN/Phosphorene/BN Heterostructures.

    PubMed

    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.

  9. Temperature dependence of band gaps in Si and Ge in the quasi-ion model

    NASA Astrophysics Data System (ADS)

    Klenner, M.; Falter, C.; Ludwig, W.

    We have calculated the temperature dependence of the direct and indirect band gaps in silicon and germanium. The electron-phonon potential as well as the phonon frequencies and eigenvectors are calculated consistently within the rigid quasi-ion model. Comparison is made with experiment and with the theoretical results of Allen and Cardona and Lautenschlager et al.

  10. Structural characteristic correlated to the electronic band gap in Mo S2

    NASA Astrophysics Data System (ADS)

    Chu, Shengqi; Park, Changyong; Shen, Guoyin

    2016-07-01

    The structural evolution with pressure in bulk Mo S2 has been investigated by high-pressure x-ray diffraction using synchrotron radiation. We found that the out-of-plane S-Mo-S bond angle θ increases and that in in-plane angle ϕ decreases linearly with increasing pressure across the known semiconducting-to-metal phase transition, whereas the Mo-S bond length and the S-Mo-S trilayer thickness display only little change. Extrapolating the experimental result along the in-plane lattice parameter with pressure, both S-Mo-S bond angles trend to those found in monolayer Mo S2 , which manifests as a structural characteristic closely correlating the electronic band gap of Mo S2 to its physical forms and phases, e.g., monolayer as direct band gap semiconductor, multilayer or bulk as indirect band gap semiconductor, and high-pressure (>19 GPa ) bulk form as metal. Combined with the effects of bond strength and van der Waals interlayer interactions, the structural correlations between the characteristic bond angle and electronic band gaps are readily extendible to other transition metal dichalcogenide systems (M X2 , where M =Mo , W and X =S , Se, Te).

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

    NASA Technical Reports Server (NTRS)

    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.

  12. Band gap engineering in penta-graphene by substitutional doping: first-principles calculations

    NASA Astrophysics Data System (ADS)

    Berdiyorov, G. R.; Dixit, G.; Madjet, M. E.

    2016-11-01

    Using density functional theory, we study the structure, electronic properties and partial charges of a new carbon allotrope—penta-graphene (PG)—substitutionally doped by Si, B and N. We found that the electronic bandgap of PG can be tuned down to 0.2 eV due to carbon substitutions. However, the value of the band gap depends on the type and location of the dopants. For example, the strongest reduction of the band gap is obtained for Si substitutions on the top (bottom) plane of PG, whereas the substitution in the middle plane of PG has a smaller effect on the band gap of the material. Surface termination with fluorine and hydroxyl groups results in an increase of the band gap together with considerable changes in electronic and atomic partial charge distribution in the system. Our findings, which are robust against the use of different exchange-correlation functionals, indicate the possibility of tuning the bandgap of the material to make it suitable for optoelectronic and photovoltaic applications.

  13. Optical study of the band structure of wurtzite GaP nanowires

    NASA Astrophysics Data System (ADS)

    Assali, S.; Greil, J.; Zardo, I.; Belabbes, A.; de Moor, M. W. A.; Koelling, S.; Koenraad, P. M.; Bechstedt, F.; Bakkers, E. P. A. M.; Haverkort, J. E. M.

    2016-07-01

    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.

  14. Band gap engineering in penta-graphene by substitutional doping: first-principles calculations.

    PubMed

    Berdiyorov, G R; Dixit, G; Madjet, M E

    2016-11-30

    Using density functional theory, we study the structure, electronic properties and partial charges of a new carbon allotrope-penta-graphene (PG)-substitutionally doped by Si, B and N. We found that the electronic bandgap of PG can be tuned down to 0.2 eV due to carbon substitutions. However, the value of the band gap depends on the type and location of the dopants. For example, the strongest reduction of the band gap is obtained for Si substitutions on the top (bottom) plane of PG, whereas the substitution in the middle plane of PG has a smaller effect on the band gap of the material. Surface termination with fluorine and hydroxyl groups results in an increase of the band gap together with considerable changes in electronic and atomic partial charge distribution in the system. Our findings, which are robust against the use of different exchange-correlation functionals, indicate the possibility of tuning the bandgap of the material to make it suitable for optoelectronic and photovoltaic applications. PMID:27633017

  15. InAsSbBi, a direct band-gap, III-V, LWIR material

    NASA Technical Reports Server (NTRS)

    Stringfellow, G. B.; Jones, Colin E.; Frodsham, John

    1990-01-01

    In the last several years Dr. Stringfellow's group at the University of Utah has reported success in incorporating over 3 percent Bi in InAs and 1.5 percent in InAsSb using Organometallic Vapor Phase Epitaxy (OMVPE) growth techniques. For InAs the lattice constant increase is linear with a=6.058+0.966x (InAs(1-x)Bi(x)), and a decrease in band gap energy of dEg / dx = -55meV / at a percentage Bi. Extrapolating this to the ternary minimum band gap at InAs(0.35)Sb(0.65), an addition of 1 to 2 percent Bi should drop the band gap to the 0.1 to 0.05eV range (10 to 20 microns). These alloys are direct band gap semiconductors making them candidates for far IR detectors. The current status of the InAsSbBi alloys is that good crystal morphology and x ray diffraction data has been obtained for up to 3.4 percent Bi. The Bi is metastable at these concentrations but the OMVPE grown material has been able to withstand the 400 C growth temperature for several hours without phase separation.

  16. Size effect on the electronic and optical band gap of CdSe QD

    SciTech Connect

    Sisodia, Namita

    2014-04-24

    Present paper deals with a critical and comprehensive analysis of the dependence of photo emission (PE) electronic band gap and optical absorption (OA) excitonic band gap on the size of CdSe QD, via connecting it with excitonic absorbance wavelength. Excitonic absorbance wavelength is determined through an empirical fit of established experimental evidences. Effective excitonic charge and Bohr radius is determined as a function of size. Increase in size of the CdSe QD results in greater Bohr radius and smaller effective excitonic charge. Excitonic binding energy as a degree of size of QD is also calculated which further relates with the difference in PE electronic and OA optical band gaps. It is also shown that with increase in size of CdSe QD, the excitonic binding energy decreases which consequently increases differences in two band gaps. Our results are very well comparable with the established results. Explanation for the origin of the unusual optical properties of CdSe QD has been also discussed.

  17. Band gap engineering in penta-graphene by substitutional doping: first-principles calculations.

    PubMed

    Berdiyorov, G R; Dixit, G; Madjet, M E

    2016-11-30

    Using density functional theory, we study the structure, electronic properties and partial charges of a new carbon allotrope-penta-graphene (PG)-substitutionally doped by Si, B and N. We found that the electronic bandgap of PG can be tuned down to 0.2 eV due to carbon substitutions. However, the value of the band gap depends on the type and location of the dopants. For example, the strongest reduction of the band gap is obtained for Si substitutions on the top (bottom) plane of PG, whereas the substitution in the middle plane of PG has a smaller effect on the band gap of the material. Surface termination with fluorine and hydroxyl groups results in an increase of the band gap together with considerable changes in electronic and atomic partial charge distribution in the system. Our findings, which are robust against the use of different exchange-correlation functionals, indicate the possibility of tuning the bandgap of the material to make it suitable for optoelectronic and photovoltaic applications.

  18. Atomically thin arsenene and antimonene: semimetal-semiconductor and indirect-direct band-gap transitions.

    PubMed

    Zhang, Shengli; Yan, Zhong; Li, Yafei; Chen, Zhongfang; Zeng, Haibo

    2015-03-01

    The typical two-dimensional (2D) semiconductors MoS2, MoSe2, WS2, WSe2 and black phosphorus have garnered tremendous interest for their unique electronic, optical, and chemical properties. However, all 2D semiconductors reported thus far feature band gaps that are smaller than 2.0 eV, which has greatly restricted their applications, especially in optoelectronic devices with photoresponse in the blue and UV range. Novel 2D mono-elemental semiconductors, namely monolayered arsenene and antimonene, with wide band gaps and high stability were now developed based on first-principles calculations. Interestingly, although As and Sb are typically semimetals in the bulk, they are transformed into indirect semiconductors with band gaps of 2.49 and 2.28 eV when thinned to one atomic layer. Significantly, under small biaxial strain, these materials were transformed from indirect into direct band-gap semiconductors. Such dramatic changes in the electronic structure could pave the way for transistors with high on/off ratios, optoelectronic devices working under blue or UV light, and mechanical sensors based on new 2D crystals.

  19. Energy Dependence and Scaling Property of Localization Length near a Gapped Flat Band

    NASA Astrophysics Data System (ADS)

    Ge, Li; Tureci, Hakan

    Using a tight-binding model for a one-dimensional Lieb lattice, we show that the localization length near a gapped flat band behaves differently from the typical Urbach tail in a band gap: instead of reducing monotonically as the energy E moves away from the flat band energy Ef, the presence of the flat band causes a nonmonotonic energy dependence of the localization length. This energy dependence follows a scaling property when the energy is within the spread (W) of uniformly distributed diagonal disorder, i.e. the localization length is only a function of (E-Ef)/W. Several other lattices are compared to distinguish the effect of the flat band on the localization length, where we eliminate, shift, or duplicate the flat band, without changing the dispersion relations of other bands. Using the top right element of the Green's matrix, we derive an analytical relation between the density of states and the localization length, which shines light on these properties of the latter, including a summation rule for its inverse. This work is partially supported by NSF under Grant No. DMR-1506987.

  20. Light reflector, amplifier, and splitter based on gain-assisted photonic band gaps

    NASA Astrophysics Data System (ADS)

    Zhang, Yan; Liu, Yi-Mou; Zheng, Tai-Yu; Wu, Jin-Hui

    2016-07-01

    We study both the steady and the dynamic optical response of cold atoms trapped in an optical lattice and driven to the three-level Λ configuration. These atoms are found to exhibit gain without population inversion when an incoherent pump is applied to activate spontaneously generated coherence. Gain-assisted double photonic band gaps characterized by reflectivities over 100% then grow up near the probe resonance due to the periodic distribution of the atomic density. These band gaps along with the neighboring allowed bands of transmissivities over 100% can be tuned by modulating the control field in amplitude, frequency, and, especially, phase. Consequently it is viable to realize a reflector, an amplifier, or a splitter when a weak incident light pulse is totally reflected in the photonic band gaps, totally transmitted in the allowed bands, or equally reflected and transmitted in the intersecting regions. Our results have potential applications in all-optical networks with respect to fabricating dynamically switchable devices for manipulating photon flows at low-light levels.

  1. Vibration band gaps for elastic metamaterial rods using wave finite element method

    NASA Astrophysics Data System (ADS)

    Nobrega, E. D.; Gautier, F.; Pelat, A.; Dos Santos, J. M. C.

    2016-10-01

    Band gaps in elastic metamaterial rods with spatial periodic distribution and periodically attached local resonators are investigated. New techniques to analyze metamaterial systems are using a combination of analytical or numerical method with wave propagation. One of them, called here wave spectral element method (WSEM), consists of combining the spectral element method (SEM) with Floquet-Bloch's theorem. A modern methodology called wave finite element method (WFEM), developed to calculate dynamic behavior in periodic acoustic and structural systems, utilizes a similar approach where SEM is substituted by the conventional finite element method (FEM). In this paper, it is proposed to use WFEM to calculate band gaps in elastic metamaterial rods with spatial periodic distribution and periodically attached local resonators of multi-degree-of-freedom (M-DOF). Simulated examples with band gaps generated by Bragg scattering and local resonators are calculated by WFEM and verified with WSEM, which is used as a reference method. Results are presented in the form of attenuation constant, vibration transmittance and frequency response function (FRF). For all cases, WFEM and WSEM results are in agreement, provided that the number of elements used in WFEM is sufficient to convergence. An experimental test was conducted with a real elastic metamaterial rod, manufactured with plastic in a 3D printer, without local resonance-type effect. The experimental results for the metamaterial rod with band gaps generated by Bragg scattering are compared with the simulated ones. Both numerical methods (WSEM and WFEM) can localize the band gap position and width very close to the experimental results. A hybrid approach combining WFEM with the commercial finite element software ANSYS is proposed to model complex metamaterial systems. Two examples illustrating its efficiency and accuracy to model an elastic metamaterial rod unit-cell using 1D simple rod element and 3D solid element are

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

    SciTech Connect

    Kevin Jerome Sutherland

    2001-05-01

    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.

  3. Effect of Sn on the optical band gap determined using absorption spectrum fitting method

    SciTech Connect

    Heera, Pawan; Kumar, Anup; Sharma, Raman

    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.

  4. Ultrawide phononic band gap for combined in-plane and out-of-plane waves.

    PubMed

    Bilal, Osama R; Hussein, Mahmoud I

    2011-12-01

    We consider two-dimensional phononic crystals formed from silicon and voids, and present optimized unit-cell designs for (1) out-of-plane, (2) in-plane, and (3) combined out-of-plane and in-plane elastic wave propagation. To feasibly search through an excessively large design space (~10(40) possible realizations) we develop a specialized genetic algorithm and utilize it in conjunction with the reduced Bloch mode expansion method for fast band-structure calculations. Focusing on high-symmetry plain-strain square lattices, we report unit-cell designs exhibiting record values of normalized band-gap size for all three categories. For the case of combined polarizations, we reveal a design with a normalized band-gap size exceeding 60%.

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

    NASA Astrophysics Data System (ADS)

    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.

  6. Modulation of band gap by an applied electric field in silicene-based hetero-bilayers.

    PubMed

    Nigam, Sandeep; Gupta, Sanjeev K; Majumder, C; Pandey, Ravindra

    2015-05-01

    Electronic properties of the hetero-structures consisting of silicene, graphene and BN monolayers under the influence of an electric field were investigated using density functional theory. With no electric field, both silicene/graphene and silicene/BN were shown to have a finite gap of about ∼50 meV, though silicene is a zero-gap two-dimensional material. Application of the field perpendicular to the bilayer system was found to facilitate modulation of the band gap, exhibiting an approximately linear relationship with the gap energy, in contrast to what was seen for the constituent monolayers. Also, the degree of the modulation was mainly determined by the Si-pz electronic states at the interface of the silicene/graphene and silicene/BN bilayers.

  7. Band-Gap Engineering at a Semiconductor-Crystalline Oxide Interface

    SciTech Connect

    Moghadam, Mohammadreza J.; Ahmadi-Majlan, K.; Shen, Xuan; Droubay, Timothy C.; Bowden, Mark E.; Chrysler, M.; Su, Dong; Chambers, Scott A.; Ngai, Joseph

    2015-02-09

    The epitaxial growth of crystalline oxides on semiconductors provides a pathway to introduce new functionalities to semiconductor devices. Key to electrically coupling crystalline oxides with semiconductors to realize functional behavior is controlling the manner in which their bands align at interfaces. Here we apply principles of band gap engineering traditionally used at heterojunctions between conventional semiconductors to control the band offset between a single crystalline oxide and a semiconductor. Reactive molecular beam epitaxy is used to realize atomically abrupt and structurally coherent interfaces between SrZrxTi1-xO3 and Ge, in which the band gap of the former is enhanced with Zr content x. We present structural, electrical and photoemission characterization of SrZrxTi1-xO33-Ge heterojunctions for x = 0.2 to 0.75 and demonstrate the band offset can be tuned from type-II to type-I. The type-I band offset provides a platform to integrate the dielectric, ferroelectric and ferromagnetic functionalities of oxides with semiconducting devices.

  8. Band gap reduction in GaNSb alloys due to the anion mismatch

    SciTech Connect

    Veal, T.D.; Piper, L.F.J.; Jollands, S.; Bennett, B.R.; Jefferson, P.H.; Thomas, P.A.; McConville, C.F.; Murdin, B.N.; Buckle, L.; Smith, G.W.; Ashley, T.

    2005-09-26

    The structural and optoelectronic properties in GaN{sub x}Sb{sub 1-x} alloys (0{<=}x<0.02) grown by molecular-beam epitaxy on both GaSb substrates and AlSb buffer layers on GaAs substrates are investigated. High-resolution x-ray diffraction (XRD) and reciprocal space mapping indicate that the GaN{sub x}Sb{sub 1-x} epilayers are of high crystalline quality and the alloy composition is found to be independent of substrate, for identical growth conditions. The band gap of the GaNSb alloys is found to decrease with increasing nitrogen content from absorption spectroscopy. Strain-induced band-gap shifts, Moss-Burstein effects, and band renormalization were ruled out by XRD and Hall measurements. The band-gap reduction is solely due to the substitution of dilute amounts of highly electronegative nitrogen for antimony, and is greater than observed in GaNAs with the same N content.

  9. Enhanced thermoelectric performance in the Rashba semiconductor BiTeI through band gap engineering.

    PubMed

    Wu, Lihua; Yang, Jiong; Zhang, Tiansong; Wang, Shanyu; Wei, Ping; Zhang, Wenqing; Chen, Lidong; Yang, Jihui

    2016-03-01

    Rashba semiconductors are of great interest in spintronics, superconducting electronics and thermoelectrics. Bulk BiTeI is a new Rashba system with a giant spin-split band structure. 2D-like thermoelectric response has been found in BiTeI. However, as optimizing the carrier concentration, the bipolar effect occurs at elevated temperature and deteriorates the thermoelectric performance of BiTeI. In this paper, band gap engineering in Rashba semiconductor BiTeI through Br-substitution successfully reduces the bipolar effect and improves the thermoelectric properties. By utilizing the optical absorption and Burstein-Moss-effect analysis, we find that the band gap in Rashba semiconductor BiTeI increases upon bromine substitution, which is consistent with theoretical predictions. Bipolar transport is mitigated due to the larger band gap, as the thermally-activated minority carriers diminish. Consequently, the Seebeck coefficient keeps increasing with a corresponding rise in temperature, and thermoelectric performance can thus be enhanced with a ZT  =  0.5 at 570 K for BiTeI0.88Br0.12.

  10. Enhanced thermoelectric performance in the Rashba semiconductor BiTeI through band gap engineering.

    PubMed

    Wu, Lihua; Yang, Jiong; Zhang, Tiansong; Wang, Shanyu; Wei, Ping; Zhang, Wenqing; Chen, Lidong; Yang, Jihui

    2016-03-01

    Rashba semiconductors are of great interest in spintronics, superconducting electronics and thermoelectrics. Bulk BiTeI is a new Rashba system with a giant spin-split band structure. 2D-like thermoelectric response has been found in BiTeI. However, as optimizing the carrier concentration, the bipolar effect occurs at elevated temperature and deteriorates the thermoelectric performance of BiTeI. In this paper, band gap engineering in Rashba semiconductor BiTeI through Br-substitution successfully reduces the bipolar effect and improves the thermoelectric properties. By utilizing the optical absorption and Burstein-Moss-effect analysis, we find that the band gap in Rashba semiconductor BiTeI increases upon bromine substitution, which is consistent with theoretical predictions. Bipolar transport is mitigated due to the larger band gap, as the thermally-activated minority carriers diminish. Consequently, the Seebeck coefficient keeps increasing with a corresponding rise in temperature, and thermoelectric performance can thus be enhanced with a ZT  =  0.5 at 570 K for BiTeI0.88Br0.12. PMID:26829207

  11. Band gap modulation of transition-metal dichalcogenide MX2 nanosheets by in-plane strain

    NASA Astrophysics Data System (ADS)

    Su, Xiangying; Ju, Weiwei; Zhang, Ruizhi; Guo, Chongfeng; Yong, Yongliang; Cui, Hongling; Li, Xiaohong

    2016-10-01

    The electronic properties of quasi-two-dimensional honeycomb structures of MX2 nanosheets (M=Mo, W and X=S, Se) subjected to in-plane biaxial strain have been investigated using first-principles calculations. We demonstrate that the band gap of MX2 nanosheets can be widely tuned by applying tensile or compressive strain, and these ultrathin materials undergo a universal reversible semiconductor-metal transition at a critical strain. Compared to WX2, MoX2 need a smaller critical tensile strain for the band gap close, and MSe2 need a smaller critical compressive strain than MS2. Taking bilayer MoS2 as an example, the variation of the band structures was studied and the semiconductor-metal transition involves a slightly different physical mechanism between tensile and compressive strain. The ability to tune the band gap of MX2 nanosheets in a controlled fashion over a wide range of energy opens up the possibility for its usage in a range of application.

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

    NASA Astrophysics Data System (ADS)

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

    2016-08-01

    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 In2O3 (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 In2O3 single crystals and thin films.

  13. Band gap widening at random CIGS grain boundary detected by valence electron energy loss spectroscopy

    NASA Astrophysics Data System (ADS)

    Keller, Debora; Buecheler, Stephan; Reinhard, Patrick; Pianezzi, Fabian; Bissig, Benjamin; Carron, Romain; Hage, Fredrik; Ramasse, Quentin; Erni, Rolf; Tiwari, Ayodhya N.

    2016-10-01

    Cu(In,Ga) Se2 (CIGS) thin film solar cells have demonstrated very high efficiencies, but still the role of nanoscale inhomogeneities in CIGS and their impact on the solar cell performance are not yet clearly understood. Due to the polycrystalline structure of CIGS, grain boundaries are very common structural defects that are also accompanied by compositional variations. In this work, we apply valence electron energy loss spectroscopy in scanning transmission electron microscopy to study the local band gap energy at a grain boundary in the CIGS absorber layer. Based on this example, we demonstrate the capabilities of a 2nd generation monochromator that provides a very high energy resolution and allows for directly relating the chemical composition and the band gap energy across the grain boundary. A band gap widening of about 20 meV is observed at the grain boundary. Furthermore, the compositional analysis by core-loss EELS reveals an enrichment of In together with a Cu, Ga and Se depletion at the same area. The experimentally obtained results can therefore be well explained by the presence of a valence band barrier at the grain boundary.

  14. Determining the band gap and mean kinetic energy of atoms from reflection electron energy loss spectra

    SciTech Connect

    Vos, M.; Marmitt, G. G.; Finkelstein, Y.; Moreh, R.

    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.

  15. Simple Experimental Verification of the Relation between the Band-Gap Energy and the Energy of Photons Emitted by LEDs

    ERIC Educational Resources Information Center

    Precker, Jurgen W.

    2007-01-01

    The wavelength of the light emitted by a light-emitting diode (LED) is intimately related to the band-gap energy of the semiconductor from which the LED is made. We experimentally estimate the band-gap energies of several types of LEDs, and compare them with the energies of the emitted light, which ranges from infrared to white. In spite of…

  16. P and n-type microcrystalline semiconductor alloy material including band gap widening elements, devices utilizing same

    DOEpatents

    Guha, Subhendu; Ovshinsky, Stanford R.

    1988-10-04

    An n-type microcrystalline semiconductor alloy material including a band gap widening element; a method of fabricating p-type microcrystalline semiconductor alloy material including a band gap widening element; and electronic and photovoltaic devices incorporating said n-type and p-type materials.

  17. Pool boiling on surfaces with mini-fins and micro-cavities

    NASA Astrophysics Data System (ADS)

    Pastuszko, Robert; Piasecka, Magdalena

    2012-11-01

    The experimental studies presented here focused on pool boiling heat transfer on mini-fin arrays, mini-fins with perforated covering and surfaces with micro-cavities. The experiments were carried out for water and fluorinert FC-72 at atmospheric pressure. Mini-fins of 0.5 and 1 mm in height were uniformly spaced on the base surface. The copper foil with holes of 0.1 mm in diameter (pitch 0.2/0.4 mm), sintered with the fin tips, formed a system of connected perpendicular and horizontal tunnels. The micro-cavities were obtained through spark erosion. The maximal depth of the craters of these cavities was 15 - 30 μm and depended on the parameters of the branding-pen settings. At medium and small heat fluxes, structures with mini-fins showed the best boiling heat transfer performance both for water and FC-72. At medium and high heat fluxes (above 70 kW/m2 for water and 25 kW/m2 for FC-72), surfaces with mini-fins without porous covering and micro-cavities produced the highest heat transfer coefficients. The surfaces obtained with spark erosion require a proper selection of geometrical parameters for particular liquids - smaller diameters of cavities are suitable for liquids with lower surface tension (FC-72).

  18. High band gap 2-6 and 3-5 tunneling junctions for silicon multijunction solar cells

    NASA Technical Reports Server (NTRS)

    Daud, Taher (Inventor); Kachare, Akaram H. (Inventor)

    1986-01-01

    A multijunction silicon solar cell of high efficiency is provided by providing a tunnel junction between the solar cell junctions to connect them in series. The tunnel junction is comprised of p+ and n+ layers of high band gap 3-5 or 2-6 semiconductor materials that match the lattice structure of silicon, such as GaP (band gap 2.24 eV) or ZnS (band gap 3.6 eV). Each of which has a perfect lattice match with silicon to avoid defects normally associated with lattice mismatch.

  19. An investigation of the optical constants and band gap of chromium disilicide

    NASA Technical Reports Server (NTRS)

    Bost, M. C.; Mahan, John E.

    1988-01-01

    Optical properties of polycrystalline thin films of CrSi2 grown by the diffusion couple method on silicon substrates were investigated. An analysis of the energy dependence of the absorption coefficient indicates that the material is an indirect forbidden gap semiconductor with a band-gap value of slightly less than 0.35 eV. This result was confirmed by measurements of the temperature dependence of the intrinsic conductivity. The value of the bandgap corresponds well to an important window of transparency in the earth's atmosphere (3-5 microns), which makes the material of potential interest for IR detector applications.

  20. Finite element method analysis of band gap and transmission of two-dimensional metallic photonic crystals at terahertz frequencies.

    PubMed

    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. PMID:24216592

  1. Finite element method analysis of band gap and transmission of two-dimensional metallic photonic crystals at terahertz frequencies.

    PubMed

    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.

  2. Theoretical aspects of photonic band gap in 1D nano structure of LN: MgLN periodic layer

    SciTech Connect

    Sisodia, Namita

    2015-06-24

    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.

  3. Formation of Bragg band gaps in anisotropic phononic crystals analyzed with the empty lattice model

    DOE PAGESBeta

    Wang, Yan -Feng; Maznev, Alexei; Laude, Vincent

    2016-05-11

    Bragg band gaps of phononic crystals generally, but not always, open at Brillouin zone boundaries. The commonly accepted explanation stems from the empty lattice model: assuming a small material contrast between the constituents of the unit cell, avoided crossings in the phononic band structure appear at frequencies and wavenumbers corresponding to band intersections; for scalar waves the lowest intersections coincide with boundaries of the first Brillouin zone. However, if a phononic crystal contains elastically anisotropic materials, its overall symmetry is not dictated solely by the lattice symmetry. We construct an empty lattice model for phononic crystals made of isotropic andmore » anisotropic materials, based on their slowness curves. We find that, in the anisotropic case, avoided crossings generally do not appear at the boundaries of traditionally defined Brillouin zones. Furthermore, the Bragg "planes" which give rise to phononic band gaps, are generally not flat planes but curved surfaces. Lastly, the same is found to be the case for avoided crossings between shear (transverse) and longitudinal bands in the isotropic case.« less

  4. Research on the large band gaps in multilayer radial phononic crystal structure

    NASA Astrophysics Data System (ADS)

    Gao, Nansha; Wu, Jiu Hui; Guan, Dong

    2016-04-01

    In this paper, we study the band gaps (BGs) of new proposed radial phononic crystal (RPC) structure composed of multilayer sections. The band structure, transmission spectra and eigenmode displacement fields of the multilayer RPC are calculated by using finite element method (FEM). Due to the vibration coupling effects between thin circular plate and intermediate mass, the RPC structure can exhibit large BGs, which can be effectively shifted by changing the different geometry values. This study shows that multilayer RPC can unfold larger and lower BGs than traditional phononic crystals (PCs) and RPC can be composed of single material.

  5. The strain induced band gap modulation from narrow gap semiconductor to half-metal on Ti{sub 2}CrGe: A first principles study

    SciTech Connect

    Li, Jia; Zhang, Zhidong; Lu, Zunming; Xie, Hongxian; Fang, Wei; Li, Shaomin; Liang, Chunyong; Yin, Fuxing

    2015-11-15

    The Heusler alloy Ti{sub 2}CrGe is a stable L2{sub 1} phase with antiferromagnetic ordering. With band-gap energy (∼ 0.18 eV) obtained from a first-principles calculation, it belongs to the group of narrow band gap semiconductor. The band-gap energy decreases with increasing lattice compression and disappears until a strain of −5%; moreover, gap contraction only occurs in the spin-down states, leading to half-metallic character at the −5% strain. The Ti{sub 1}, Ti{sub 2}, and Cr moments all exhibit linear changes in behavior within strains of −5%– +5%. Nevertheless, the total zero moment is robust for these strains. The imaginary part of the dielectric function for both up and down spin states shows a clear onset energy, indicating a corresponding electronic gap for the two spin channels.

  6. Band gap and refractive index tunability in thallium based layered mixed crystals

    NASA Astrophysics Data System (ADS)

    Gasanly, N. M.

    2015-07-01

    Compositional variation of the band gap energy and refractive index of TlMeX2-type (Me = Ga or In and X = S or Se) layered mixed crystals have been studied by the transmission and reflection measurements in the wavelength range of 400-1100 nm. The analysis of absorption data of TlGa1-xInxSe2, TlGa(S1-xSex)2, TlGa1-xInxS2, and TlIn(Se1-xSx)2 mixed crystals revealed the presence of both optical indirect and direct transitions. It was found that the energy band gaps of mixed crystals decrease at the replacing of gallium atoms by indium and of sulfur atoms by selenium ones. Through the similar replacing of atoms (smaller atoms by larger ones) in the studied mixed crystals, the refractive index shows the quite opposite behavior.

  7. Very low band gap thiadiazoloquinoxaline donor-acceptor polymers as multi-tool conjugated polymers.

    PubMed

    Steckler, Timothy T; Henriksson, Patrik; Mollinger, Sonya; Lundin, Angelica; Salleo, Alberto; Andersson, Mats R

    2014-01-29

    Here we report on the synthesis of two novel very low band gap (VLG) donor-acceptor polymers (Eg ≤ 1 eV) and an oligomer based on the thiadiazoloquinoxaline acceptor. Both polymers demonstrate decent ambipolar mobilities, with P1 showing the best performance of ∼10(-2) cm(2) V(-1) s(-1) for p- and n-type operation. These polymers are among the lowest band gap polymers (≲0.7 eV) reported, with a neutral λmax = 1476 nm (P2), which is the farthest red-shifted λmax reported to date for a soluble processable polymer. Very little has been done to characterize the electrochromic aspects of VLG polymers; interestingly, these polymers actually show a bleaching of their neutral absorptions in the near-infrared region and have an electrochromic contrast up to 30% at a switching speed of 3 s.

  8. Observation of the four wave mixing photonic band gap signal in electromagnetically induced grating.

    PubMed

    Ullah, Zakir; Wang, Zhiguo; Gao, Mengqin; Zhang, Dan; Zhang, Yiqi; Gao, Hong; Zhang, Yanpeng

    2014-12-01

    For the first time, we experimentally and theoretically research about the probe transmission signal (PTS), the reflected four wave mixing band gap signal(FWM BGS) and fluorescence signal (FLS) under the double dressing effect in an inverted Y-type four level system. FWM BGS results from photonic band gap structure. We demonstrate that the characteristics of PTS, FWM BGS and FLS can be controlled by power, phase and the frequency detuning of the dressing beams. It is observed in our experiment that FWM BGS switches from suppression to enhancement, corresponding to the switch from transmission enhancement to absorption enhancement in the PTS with changing the relative phase. We also observe the relation among the three signals, which satisfy the law of conservation of energy. Such scheme could have potential applications in optical diodes, amplifiers and quantum information processing.

  9. Microwave irradiation induced band gap tuning of MoS2-TiO2 nanocomposites

    NASA Astrophysics Data System (ADS)

    Shakya, Jyoti; Mohanty, T.

    2016-05-01

    The MoS2-TiO2 nanocomposites have been synthesized by sol-gel method and characterized by different microscopic and spectroscopic techniques. The crystallinity of these nanocomposites has been confirmed by X-ray diffraction (XRD) analysis. The Raman spectrum of MoS2-TiO2 nanocomposites consists of three distinct peaks (E1 g, E1 2g and A1g) which are associated with TiO2 and MoS2. The morphological study is carried out by scanning electron microscope. The effect of microwave irradiation on the band gap of MoS2-TiO2 nanocomposites has been investigated; it is observed that the microwave irradiation causes decrease in the band gap of MoS2-TiO2 nanocomposites. The microwave treated MoS2-TiO2 thin films offers a novel process route in treating thin films for commercial applications.

  10. Negative capacitance switching via VO{sub 2} band gap engineering driven by electric field

    SciTech Connect

    He, Xinfeng; Xu, Jing; Xu, Xiaofeng Gu, Congcong; Chen, Fei; Wu, Binhe Wang, Chunrui Xing, Huaizhong; Chen, Xiaoshuang; Chu, Junhao

    2015-03-02

    We report the negative capacitance behavior of an energy band gap modulation quantum well with a sandwich VO{sub 2} layer structure. The phase transition is probed by measuring its capacitance. With the help of theoretical calculations, it shows that the negative capacitance changes of the quantum well device come from VO{sub 2} band gap by continuously tuning the temperature or voltage. Experiments reveal that as the current remains small enough, joule heating can be ignored, and the insulator-metal transition of VO{sub 2} can be induced by the electric field. Our results open up possibilities for functional devices with phase transitions induced by external electric fields other than the heating or electricity-heat transition.

  11. Band gaps and internal electric fields in semipolar short period InN/GaN superlattices

    SciTech Connect

    Gorczyca, I.; Skrobas, K.; Suski, T.; Christensen, N. E.; Svane, A.

    2014-06-09

    The electronic structures and internal electric fields of semipolar short-period mInN/nGaN superlattices (SLs) have been calculated for several compositions (m, n). Two types of SL are considered, (112{sup ¯}2) and (202{sup ¯}1), corresponding to growth along the wurtzite s2 and s6 directions, respectively. The results are compared to similar calculations for polar SLs (grown in the c-direction) and nonpolar SLs (grown in the a- and m-directions). The calculated band gaps for the semipolar SLs lie between those calculated for the nonpolar and polar SLs: For s2-SLs they fall slightly below the band gaps of a-plane SLs, whereas for s6-SLs they are considerably smaller.

  12. Periodic dielectric structure for production of photonic band gap and method for fabricating the same

    DOEpatents

    Ozbay, Ekmel; Tuttle, Gary; Michel, Erick; Ho, Kai-Ming; Biswas, Rana; Chan, Che-Ting; Soukoulis, Costas

    1995-01-01

    A method for fabricating a periodic dielectric structure which exhibits a photonic band gap. Alignment holes are formed in a wafer of dielectric material having a given crystal orientation. A planar layer of elongate rods is then formed in a section of the wafer. The formation of the rods includes the step of selectively removing the dielectric material of the wafer between the rods. The formation of alignment holes and layers of elongate rods and wafers is then repeated to form a plurality of patterned wafers. A stack of patterned wafers is then formed by rotating each successive wafer with respect to the next-previous wafer, and then placing the successive wafer on the stack. This stacking results in a stack of patterned wafers having a four-layer periodicity exhibiting a photonic band gap.

  13. Stacking nature and band gap opening of graphene: Perspective for optoelectronic applications

    NASA Astrophysics Data System (ADS)

    Ullah, Naeem; Zhang, R. Q.; Murtaza, G.; Yar, Abdullah; Mahmood, Asif

    2016-11-01

    Using first principles density functional theory calculations, we have performed geometrical and electronic structure calculations of two-dimensional graphene(G) sheet on the hexagonal boron nitride (h-BN) with different stacking orders. We found that AB stacking appears as the ground state while AA-stacking is a local minima. Band gap opening in the hybrid G/h-BN is sensitive to the interlayer distance and stacking arrangement. Charge redistribution in the graphene sheet determined the band gap opening where the onsite energy difference between carbon lattice atoms of G-sheet takes place. Similar behavior can be observed for the proposed h-BN/G/h-BN tri-layer system. Stacking resolved calculations of the absorptive part of complex dielectric function and optical conductivity revealed the importance of the proposed hybrid systems in the optoelectronics.

  14. Simultaneous large band gaps and localization of electromagnetic and elastic waves in defect-free quasicrystals.

    PubMed

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

    SciTech Connect

    Kang, Henry Hao-Chuan

    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.

  16. Periodic dielectric structure for production of photonic band gap and method for fabricating the same

    DOEpatents

    Ozbay, E.; Tuttle, G.; Michel, E.; Ho, K.M.; Biswas, R.; Chan, C.T.; Soukoulis, C.

    1995-04-11

    A method is disclosed for fabricating a periodic dielectric structure which exhibits a photonic band gap. Alignment holes are formed in a wafer of dielectric material having a given crystal orientation. A planar layer of elongate rods is then formed in a section of the wafer. The formation of the rods includes the step of selectively removing the dielectric material of the wafer between the rods. The formation of alignment holes and layers of elongate rods and wafers is then repeated to form a plurality of patterned wafers. A stack of patterned wafers is then formed by rotating each successive wafer with respect to the next-previous wafer, and then placing the successive wafer on the stack. This stacking results in a stack of patterned wafers having a four-layer periodicity exhibiting a photonic band gap. 42 figures.

  17. Localization and delocalization errors in density functional theory and implications for band-gap prediction.

    PubMed

    Mori-Sánchez, Paula; Cohen, Aron J; Yang, Weitao

    2008-04-11

    The band-gap problem and other systematic failures of approximate exchange-correlation functionals are explained from an analysis of total energy for fractional charges. The deviation from the correct intrinsic linear behavior in finite systems leads to delocalization and localization errors in large and bulk systems. Functionals whose energy is convex for fractional charges such as the local density approximation display an incorrect apparent linearity in the bulk limit, due to the delocalization error. Concave functionals also have an incorrect apparent linearity in the bulk calculation, due to the localization error and imposed symmetry. This resolves an apparent paradox and identifies the physical nature of the error to be addressed to obtain accurate band gaps from density functional theory.

  18. Breaking inversion symmetry in a state-dependent honeycomb lattice: artificial graphene with tunable band gap

    NASA Astrophysics Data System (ADS)

    Weinberg, M.; Staarmann, C.; Ölschläger, C.; Simonet, J.; Sengstock, K.

    2016-06-01

    Here, we present the application of a novel method for controlling the geometry of a state-dependent honeycomb lattice: the energy offset between the two sublattices of the honeycomb structure can be adjusted by rotating the atomic quantization axis. This enables us to continuously tune between a homogeneous graphene-like honeycomb lattice and a triangular lattice and to open an energy gap at the characteristic Dirac points. We probe the symmetry of the lattice with microwave spectroscopy techniques and investigate the behavior of atoms excited to the second energy band. We find a striking influence of the energy gap at the Dirac cones onto the lifetimes of bosonic atoms in the excited band.

  19. Band gap engineering of silicene zigzag nanoribbons with perpendicular electric fields: a theoretical study.

    PubMed

    Liang, Yunye; Wang, Vei; Mizuseki, Hiroshi; Kawazoe, Yoshiyuki

    2012-11-14

    The electronic properties of silicene zigzag nanoribbons with the presence of perpendicular fields are studied by using first-principles calculations and the generalized nearest neighboring approximation method. In contrast to the planar graphene, in silicene the Si atoms are not coplanar. As a result, by applying perpendicular fields to the two-dimensional silicene sheet, the on-site energy can be modulated and the band gap at the Dirac point is open. The buckled structure also creates a height difference between the two edges of the silicene zigzag nanoribbons. We find that the external fields can modulate the energies of spin-polarized edge states and their corresponding band gaps. Due to the polarization in the plane, the modulation effect is width dependent and becomes much more significant for narrow ribbons.

  20. Vibrational effects on surface energies and band gaps in hexagonal and cubic ice

    NASA Astrophysics Data System (ADS)

    Engel, Edgar A.; Monserrat, Bartomeu; Needs, Richard J.

    2016-07-01

    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.

  1. Polarization field gradient effects in inhomogeneous metal-ferroelectric bilayers: Optical response and band gap tunability

    NASA Astrophysics Data System (ADS)

    Vivas C., H.; Vargas-Hernández, C.

    2012-06-01

    Optical constants, reflectivity response and direct band gap energy (Egd) 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 ε(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 Egd from 2.6 to 2.8 eV for characteristic lengths up to 30% the thickness of the film, in concordance with recent reports.

  2. Light trapping design for low band-gap polymer solar cells.

    PubMed

    Foster, Stephen; John, Sajeev

    2014-03-10

    We demonstrate numerically a 2-D nanostructured design for light trapping in a low band-gap polymer solar cell. Finite element method simulations are used to study the effect of varying nanostructure periodicity, height, and shape on active layer absorption. Maintaining a constant active layer thickness of 100 nm we observe an enhancement in solar absorption of almost 40% relative to a planar cell. Improvements of this magnitude enable single-junction, low-band-gap cells to achieve power conversion efficiencies of 11.2% and perform competitively with even state-of-the-art tandem cells. Our design is also shown to significantly outperform tandem cells at off-normal angles of incidence. PMID:24922256

  3. Energy Band Gap Study of Semiconducting Single Walled Carbon Nanotube Bundle

    NASA Technical Reports Server (NTRS)

    Elkadi, Asmaa; Decrossas, Emmanuel; El-Ghazaly, Samir

    2013-01-01

    The electronic properties of multiple semiconducting single walled carbon nanotubes (s-SWCNTs) considering various distribution inside a bundle are studied. The model derived from the proposed analytical potential function of electron density for na individual s-SWCNT is general and can be easily applied to multiple nanotubes. This work demonstrates that regardless the number of carbon nanotubes, the strong coupling occurring between the closet neighbors reduces the energy band gap of the bundle by 10%. As expected, the coupling is strongly dependent on the distance separating the s-SWCNTs. In addition, based on the developed model, it is proposed to enhance this coupling effect by applying an electric field across the bundle to significantly reduce the energy band gap of the bundle by 20%.

  4. Energy Band Gap Study of Semiconducting Single Walled Carbon Nanotube Bundle

    NASA Technical Reports Server (NTRS)

    Elkadi, Asmaa; Decrossas, Emmanuel; El-Ghazaly, Samir

    2013-01-01

    The electronic properties of multiple semiconducting single walled carbon nanotubes (s-SWCNTs) considering various distribution inside a bundle are studied. The model derived from the proposed analytical potential function of the electron density for an individual s-SWCNT is general and can be easily applied to multiple nanotubes. This work demonstrates that regardless the number of carbon nanotubes, the strong coupling occurring between the closest neighbours reduces the energy band gap of the bundle by 10%. As expected, the coupling is strongly dependent on the distance separating the s-SWCNTs. In addition, based on the developed model, it is proposed to enhance this coupling effect by applying an electric field across the bundle to significantly reduce the energy band gap of the bundle by 20%.

  5. Band gap tuning in transition metal oxides by site-specific substitution

    DOEpatents

    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.

  6. UV-VIS regime band gap in a 3-d photonic system

    NASA Astrophysics Data System (ADS)

    Yin, Ming; Arammash, Fouzi; Datta, Timir; Tsu, Ray

    2013-03-01

    Synthetic opals are self-organized bulk, close packed systems that are three-dimensionally ordered with periodicity determined by the sphere diameter. These materials have been used as templates for nano devices with novel properties. For example, in carbon inverse opals show quantum hall effect and related magneto electric responses. Inverse are also reported to show photonic band gap. It is expected that devices based on these materials will be an alternative to electronic devices. These opal specimens were hexagonal or face centered cubic crystals with silica sphere diameter ranging between 220 nm and 270nm. Here we will present results of structural and imaging studies such as SEM, AFM and XRD. In addition results of the (UV-VIS) optical behavior will be provided. The optical response will be analyzed in terms of photonic band gaps in the sub-micrometer optical and UV regime.

  7. Band gap widening and quantum tunnelling effects of Ag/MgO/p-Si MOS structure

    NASA Astrophysics Data System (ADS)

    Kamarulzaman, Norlida; Badar, Nurhanna; Fadilah Chayed, Nor; Firdaus Kasim, Muhd

    2016-10-01

    MgO films of various thicknesses were fabricated via the pulsed laser deposition method. The MgO thin films obtained have the advantage of high quality mirror finish, good densification and of uniform thickness. The MgO thin films have thicknesses of between 43 to 103 nm. They are polycrystalline in nature with oriented growth mainly in the direction of the [200] and [220] crystal planes. It is observed that the band gap of the thin films increases as the thickness decreases due to quantum effects, however, turn-on voltage has the opposite effect. The decrease of the turn-on as well as the tunnelling voltage of the thinner films, despite their larger band gap, is a direct experimental evidence of quantum tunnelling effects in the thin films. This proves that quantum tunnelling is more prominent in low dimensional structures.

  8. Negative capacitance switching via VO2 band gap engineering driven by electric field

    NASA Astrophysics Data System (ADS)

    He, Xinfeng; Xu, Jing; Xu, Xiaofeng; Gu, Congcong; Chen, Fei; Wu, Binhe; Wang, Chunrui; Xing, Huaizhong; Chen, Xiaoshuang; Chu, Junhao

    2015-03-01

    We report the negative capacitance behavior of an energy band gap modulation quantum well with a sandwich VO2 layer structure. The phase transition is probed by measuring its capacitance. With the help of theoretical calculations, it shows that the negative capacitance changes of the quantum well device come from VO2 band gap by continuously tuning the temperature or voltage. Experiments reveal that as the current remains small enough, joule heating can be ignored, and the insulator-metal transition of VO2 can be induced by the electric field. Our results open up possibilities for functional devices with phase transitions induced by external electric fields other than the heating or electricity-heat transition.

  9. Band gap tuning of armchair silicene nanoribbons using periodic hexagonal holes

    SciTech Connect

    Mehdi Aghaei, Sadegh; Calizo, Irene

    2015-09-14

    The popularity of graphene owing to its unique and exotic properties has triggered a great deal of interest in other two-dimensional nanomaterials. Among them silicene shows considerable promise for electronic devices with a carrier mobility comparable to graphene, flexible buckled structure, and expected compatibility with silicon electronics. Using first-principle calculations based on density functional theory, the electronic properties of armchair silicene nanoribbons perforated with periodic nanoholes (ASiNRPNHs) are investigated. Two different configurations of mono-hydrogenated (:H) and di-hydrogenated (:2H) silicene edges are considered. Pristine armchair silicene nanoribbons (ASiNRs) can be categorized into three branches with width W = 3P − 1, 3P, and 3P + 1, P is an integer. The order of their energy gaps change from “E{sub G} (3P − 1) < E{sub G} (3P) < E{sub G} (3P + 1)” for W-ASiNRs:H to “E{sub G} (3P + 1) < E{sub G} (3P − 1) < E{sub G} (3P)” for W-ASiNRs:2H. We found the band gaps of W-ASiNRs:H and (W + 2)-ASiNRs:2H are slightly different, giving larger band gaps for wider ASiNRs:2H. ASiNRPNHs' band gaps changed based on the nanoribbon's width, nanohole's repeat periodicity and position relative to the nanoribbon's edge compared to pristine ASiNRs because of changes in quantum confinement strength. ASiNRPNHs:2H are more stable than ASiNRPNHs:H and their band gaps are noticeably greater than ASiNRPNHs:H. We found that the value of energy band gap for 12-ASiNRPNHs:2H with repeat periodicity of 2 is 0.923 eV. This value is about 2.2 times greater than pristine ASiNR:2H and double that of the 12-ASiNRPNHs:H with repeat periodicity of 2.

  10. Theoretical study on the two-band degenerate-gaps superconductors: Application to SrPt3P

    NASA Astrophysics Data System (ADS)

    Huang, Hai; Hou, Li-Chao; Zhao, Bin-Peng

    2016-09-01

    We study the magnetic properties of two-band degenerate-gaps superconductors with two-band isotropic Ginzburg-Landau theory. The exact solutions of upper critical field and London penetration depth are obtained, and the calculations reproduce the experimental data of the recently observed superconducting crystal SrPt3P in a broad temperature range. It directly underlies that SrPt3P is a multi-band superconductor with equal gaps in two Fermi surface sheets.

  11. Pre-Stressed Viscoelastic Composites: Effective Incremental Moduli and Band-Gap Tuning

    SciTech Connect

    Parnell, William J.

    2010-09-30

    We study viscoelastic wave propagation along pre-stressed nonlinear elastic composite bars. In the pre-stressed state we derive explicit forms for the effective incremental storage and loss moduli with dependence on the pre-stress. We also derive a dispersion relation for the effective wavenumber in the case of arbitrary frequency, hence permitting a study of viscoelastic band-gap tuning via pre-stress.

  12. Engineering of the band gap and optical properties of thin films of yttrium hydride

    SciTech Connect

    You, Chang Chuan; Mongstad, Trygve; Maehlen, Jan Petter; Karazhanov, Smagul

    2014-07-21

    Thin films of oxygen-containing yttrium hydride show photochromic effect at room temperature. In this work, we have studied structural and optical properties of the films deposited at different deposition pressures, discovering the possibility of engineering the optical band gap by variation of the oxygen content. In sum, the transparency of the films and the wavelength range of photons triggering the photochromic effect can be controlled by variation of the deposition pressure.

  13. Optimizing the band gap of effective mass negativity in acoustic metamaterials

    NASA Astrophysics Data System (ADS)

    Tan, K. T.; Huang, H. H.; Sun, C. T.

    2012-12-01

    A dual-resonator microstructure design is proposed for acoustic metamaterials to achieve broadband effective mass negativity. We demonstrate the advantage of acoustic wave attenuation over a wider frequency spectrum as compared to the narrow band gap of a single-resonator design. We explicitly confirm the effect of negative effective mass density by analysis of wave propagation using finite element simulations. Examples of practical application like vibration isolation and blast wave mitigation are presented and discussed.

  14. Determining the band gap and mean kinetic energy of atoms from reflection electron energy loss spectra.

    PubMed

    Vos, M; Marmitt, G G; Finkelstein, Y; Moreh, R

    2015-09-14

    Reflection electron energy loss spectra from some insulating materials (CaCO3, Li2CO3, and SiO2) 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 SiO2, 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 - Egap)(1.5). For CaCO3, the band gap obtained here (7 eV) is about 1 eV larger than the previous experimental value, whereas the value for Li2CO3 (7.5 eV) is the first experimental estimate.

  15. Direct-Coated Photoconducting Nanocrystalline PbS Thin Films with Tunable Band Gap

    NASA Astrophysics Data System (ADS)

    Vankhade, Dhaval; Kothari, Anjana; Chaudhuri, Tapas K.

    2016-06-01

    Nanocrystalline PbS thin films are deposited on glass by direct coating from a precursor solution of lead acetate and thiourea in methanol. A single coating has a thickness of 50 nm and greater thicknesses are obtained from layer by layer deposition. The films are smooth and shiny with roughness (rms) of about 1.5 nm. X-ray diffraction studies show that films are cubic PbS with crystallite size about 10 nm. The films are p-type with dark electrical conductivities in the range of 0.4-0.5 S/cm. These films are basically photoconducting. Photoconductivity monotonically increases with increase in thickness. The band gap of the films strongly depends on the thickness of the films. The band gap decreases from 2.4 eV to 1.6 eV as the thickness is increased from 50 nm to 450 nm. The tunability of the band gap is useful for technical applications, such as solar cells and photodetectors.

  16. Analogy of transistor function with modulating photonic band gap in electromagnetically induced grating.

    PubMed

    Wang, Zhiguo; Ullah, Zakir; Gao, Mengqin; Zhang, Dan; Zhang, Yiqi; Gao, Hong; Zhang, Yanpeng

    2015-09-09

    Optical transistor is a device used to amplify and switch optical signals. Many researchers focus on replacing current computer components with optical equivalents, resulting in an optical digital computer system processing binary data. Electronic transistor is the fundamental building block of modern electronic devices. To replace electronic components with optical ones, an equivalent optical transistor is required. Here we compare the behavior of an optical transistor with the reflection from a photonic band gap structure in an electromagnetically induced transparency medium. A control signal is used to modulate the photonic band gap structure. Power variation of the control signal is used to provide an analogy between the reflection behavior caused by modulating the photonic band gap structure and the shifting of Q-point (Operation point) as well as amplification function of optical transistor. By means of the control signal, the switching function of optical transistor has also been realized. Such experimental schemes could have potential applications in making optical diode and optical transistor used in quantum information processing.

  17. Photonic band gaps in one-dimensional magnetized plasma photonic crystals with arbitrary magnetic declination

    SciTech Connect

    Zhang Haifeng; Liu Shaobin; Kong Xiangkun

    2012-12-15

    In this paper, the properties of photonic band gaps and dispersion relations of one-dimensional magnetized plasma photonic crystals composed of dielectric and magnetized plasma layers with arbitrary magnetic declination are theoretically investigated for TM polarized wave based on transfer matrix method. As TM wave propagates in one-dimensional magnetized plasma photonic crystals, the electromagnetic wave can be divided into two modes due to the influence of Lorentz force. The equations for effective dielectric functions of such two modes are theoretically deduced, and the transfer matrix equation and dispersion relations for TM wave are calculated. The influences of relative dielectric constant, plasma collision frequency, incidence angle, plasma filling factor, the angle between external magnetic field and +z axis, external magnetic field and plasma frequency on transmission, and dispersion relation are investigated, respectively, and some corresponding physical explanations are also given. From the numerical results, it has been shown that plasma collision frequency cannot change the locations of photonic band gaps for both modes, and also does not affect the reflection and transmission magnitudes. The characteristics of photonic band gaps for both modes can be obviously tuned by relative dielectric constant, incidence angle, plasma filling factor, the angle between external magnetic field and +z axis, external magnetic field and plasma frequency, respectively. These results would provide theoretical instructions for designing filters, microcavities, and fibers, etc.

  18. Numerical modelling of Mars supersonic disk-gap-band parachute inflation

    NASA Astrophysics Data System (ADS)

    Gao, Xinglong; Zhang, Qingbin; Tang, Qiangang

    2016-06-01

    The transient dynamic behaviour of supersonic disk-gap-band parachutes in a Mars entry environment involving fluid structure interactions is studied. Based on the multi-material Arbitrary Lagrange-Euler method, the coupling dynamic model between a viscous compressible fluid and a flexible large deformation structure of the parachute is solved. The inflation performance of a parachute with a fixed forebody under different flow conditions is analysed. The decelerating parameters of the parachute, including drag area, opening loads, and coefficients, are obtained from the supersonic wind tunnel test data from NASA. Meanwhile, the evolution of the three-dimensional shape of the disk-gap-band parachute during supersonic inflation is presented, and the structural dynamic behaviour of the parachute is predicted. Then, the influence of the presence of the capsule on the flow field of the parachute is investigated, and the wake of unsteady fluid and the distribution of shock wave around the supersonic parachute are presented. Finally, the structural dynamic response of the canopy fabric under high-pressure conditions is comparatively analysed. The results show that the disk-gap-band parachute is well inflated without serious collapse. As the Mach numbers increase from 2.0 to 2.5, the drag coefficients gradually decrease, along with a small decrease in inflation time, which corresponds with test results, and proves the validity of the method proposed in this paper.

  19. Analogy of transistor function with modulating photonic band gap in electromagnetically induced grating

    NASA Astrophysics Data System (ADS)

    Wang, Zhiguo; Ullah, Zakir; Gao, Mengqin; Zhang, Dan; Zhang, Yiqi; Gao, Hong; Zhang, Yanpeng

    2015-09-01

    Optical transistor is a device used to amplify and switch optical signals. Many researchers focus on replacing current computer components with optical equivalents, resulting in an optical digital computer system processing binary data. Electronic transistor is the fundamental building block of modern electronic devices. To replace electronic components with optical ones, an equivalent optical transistor is required. Here we compare the behavior of an optical transistor with the reflection from a photonic band gap structure in an electromagnetically induced transparency medium. A control signal is used to modulate the photonic band gap structure. Power variation of the control signal is used to provide an analogy between the reflection behavior caused by modulating the photonic band gap structure and the shifting of Q-point (Operation point) as well as amplification function of optical transistor. By means of the control signal, the switching function of optical transistor has also been realized. Such experimental schemes could have potential applications in making optical diode and optical transistor used in quantum information processing.

  20. Band gap engineered nano perforated graphene microstructures for field effect transistor

    NASA Astrophysics Data System (ADS)

    Palla, Penchalaiah; Tiwari, Durgesh Laxman; Ansari, Hasan Raza; Babu, Taraprasanna Saha; Ethiraj, Anita Sagadevan; Raina, J. P.

    2016-05-01

    To make use of exceptional properties of graphene in Field effect Transistor (FETs) for switching devices a band gap must be introduced in order to switch -off the device. Through periodic nano perforations a semi-metallic graphene is converted into semiconducting graphene. To understand the device physics behind the reported experiments theoretical simulations has been carried out. The present paper illustrates nano perforated semiconducting graphene Field effect Transistor (FETs) with micron scale dimensions. The simulation has been performed using drift-diffusion semi-classical and tight-binding based non-equilibrium green's function (NEGF) methods. The obtained simulation results are compared with previously reported experimental work. The device dimensions considered for simulations and the experiment are similar with neck width, hole periodicity and channel length of 6.3 nm, 16.3 nm and 1 µm respectively. The interesting and new finding in this work is the p-type I-V characteristics for small band gap devices and n-type behavior for large band gap devices.

  1. Band-gap engineering via tailored line defects in boron-nitride nanoribbons, sheets, and nanotubes.

    PubMed

    Li, Xiuling; Wu, Xiaojun; Zeng, Xiao Cheng; Yang, Jinlong

    2012-05-22

    We perform a comprehensive study of the effects of line defects on electronic and magnetic properties of monolayer boron-nitride (BN) sheets, nanoribbons, and single-walled BN nanotubes using first-principles calculations and Born-Oppenheimer quantum molecular dynamic simulation. Although line defects divide the BN sheet (or nanotube) into domains, we show that certain line defects can lead to tailor-made edges on BN sheets (or imperfect nanotube) that can significantly reduce the band gap of the BN sheet or nanotube. In particular, we find that the line-defect-embedded zigzag BN nanoribbons (LD-zBNNRs) with chemically homogeneous edges such as B- or N-terminated edges can be realized by introducing a B(2), N(2), or C(2) pentagon-octagon-pentagon (5-8-5) line defect or through the creation of the antisite line defect. The LD-zBNNRs with only B-terminated edges are predicted to be antiferromagnetic semiconductors at the ground state, whereas the LD-zBNNRs with only N-terminated edges are metallic with degenerated antiferromagnetic and ferromagnetic states. In addition, we find that the hydrogen-passivated LD-zBNNRs as well as line-defect-embedded BN sheets (and nanotubes) are nonmagnetic semiconductors with markedly reduced band gap. The band gap reduction is attributed to the line-defect-induced impurity states. Potential applications of line-defect-embedded BN nanomaterials include nanoelectronic and spintronic devices.

  2. Wave propagation in relaxed micromorphic continua: modeling metamaterials with frequency band-gaps

    NASA Astrophysics Data System (ADS)

    Madeo, A.; Neff, P.; Ghiba, I. D.; Placidi, L.; Rosi, G.

    2015-09-01

    In this paper, the relaxed micromorphic model proposed in Ghiba et al. (Math Mech Solids, 2013), Neff et al. (Contin Mech Thermodyn, 2013) has been used to study wave propagation in unbounded continua with microstructure. By studying dispersion relations for the considered relaxed medium, we are able to disclose precise frequency ranges (band-gaps) for which propagation of waves cannot occur. These dispersion relations are strongly nonlinear so giving rise to a macroscopic dispersive behavior of the considered medium. We prove that the presence of band-gaps is related to a unique elastic coefficient, the so-called Cosserat couple modulus μ c , which is also responsible for the loss of symmetry of the Cauchy force stress tensor. This parameter can be seen as the trigger of a bifurcation phenomenon since the fact of slightly changing its value around a given threshold drastically changes the observed response of the material with respect to wave propagation. We finally show that band-gaps cannot be accounted for by classical micromorphic models as well as by Cosserat and second gradient ones. The potential fields of application of the proposed relaxed model are manifold, above all for what concerns the conception of new engineering materials to be used for vibration control and stealth technology.

  3. Tuning the electronic band-gap of fluorinated 3C-silicon carbide nanowires

    NASA Astrophysics Data System (ADS)

    Miranda Durán, Álvaro; Trejo Baños, Alejandro; Pérez, Luis Antonio; Cruz Irisson, Miguel

    The possibility of control and modulation of the electronic properties of silicon carbide nanowires (SiCNWs) by varying the wire diameter is well known. SiCNWs are particularly interesting and technologically important, due to its electrical and mechanical properties, allowing the development of materials with specific electronic features for the design of stable and robust electronic devices. Tuning the band gap by chemical surface passivation constitutes a way for the modification of the electronic band gap of these nanowires. We present, the structural and electronic properties of fluorinated SiCNWs, grown along the [111] crystallographic direction, which are investigated by first principles. We consider nanowires with six diameters, varying from 0.35 nm to 2.13 nm, and eight random covering schemes including fully hydrogen- and fluorine terminated ones. Gibbs free energy of formation and electronic properties were calculated for the different surface functionalization schemes and diameters considered. The results indicate that the stability and band gap of SiCNWs can be tuned by surface passivation with fluorine atoms This work was supported by CONACYT infrastructure project 252749 and UNAM-DGAPA-PAPIIT IN106714. A.M. would like to thank for financial support from CONACyT-Retención. Computing resources from proyect SC15-1-IR-27 of DGTIC-UNAM are acknowledged.

  4. Prediction of direct band gap silicon superlattices with dipole-allowed optical transition

    NASA Astrophysics Data System (ADS)

    Kim, Sunghyun; Oh, Young Jun; Lee, In-Ho; Lee, Jooyoung; Chang, K. J.

    While cubic diamond silicon (c-Si) is an important element in electronic devices, it has poor optical properties owing to its indirect gap nature, thereby limiting its applications to optoelectronic devices. Here, we report Si superlattice structures which are computationally designed to possess direct band gaps and excellent optical properties. The computational approach adopts density functional calculations and conformational space annealing for global optimization. The Si superlattices, which consist of alternating stacks of Si(111) layers and a defective layer with Seiwatz chains, have either direct or quasi-direct band gaps depending on the details of attacking layers. The photovoltaic efficiencies are calculated by solving Bethe-Salpeter equation together with quasiparticle G0W0 calculations. The strong direct optical transition is attributed to the overlap of the valence and conduction band edge states in the interface region. Our Si superlattices exhibit high thermal stability, with the energies lower by an order of magnitude than those of the previously reported Si allotropes. We discuss a possible route to the synthesis of the superlattices through wafer bonding. This work is supported by Samsung Science and Technology Foundation under Grant No. SSTF-BA1401-08.

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

    PubMed

    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. PMID:26691065

  6. Band-gap tunable dielectric elastomer filter for low frequency noise

    NASA Astrophysics Data System (ADS)

    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.

  7. Analogy of transistor function with modulating photonic band gap in electromagnetically induced grating

    PubMed Central

    Wang, Zhiguo; Ullah, Zakir; Gao, Mengqin; Zhang, Dan; Zhang, Yiqi; Gao, Hong; Zhang, Yanpeng

    2015-01-01

    Optical transistor is a device used to amplify and switch optical signals. Many researchers focus on replacing current computer components with optical equivalents, resulting in an optical digital computer system processing binary data. Electronic transistor is the fundamental building block of modern electronic devices. To replace electronic components with optical ones, an equivalent optical transistor is required. Here we compare the behavior of an optical transistor with the reflection from a photonic band gap structure in an electromagnetically induced transparency medium. A control signal is used to modulate the photonic band gap structure. Power variation of the control signal is used to provide an analogy between the reflection behavior caused by modulating the photonic band gap structure and the shifting of Q-point (Operation point) as well as amplification function of optical transistor. By means of the control signal, the switching function of optical transistor has also been realized. Such experimental schemes could have potential applications in making optical diode and optical transistor used in quantum information processing. PMID:26349444

  8. Accurate band gaps of semiconductors and insulators from Quantum Monte Carlo calculations

    NASA Astrophysics Data System (ADS)

    Nazarov, Roman; Hood, Randolph; Morales, Miguel

    2015-03-01

    Ab initio calculations are useful tools in developing materials with targeted band gaps for semiconductor industry. Unfortunately, the main workhorse of ab initio calculations - density functional theory (DFT) in local density approximation (LDA) or generalized gradient approximation (GGA) underestimates band gaps. Several approaches have been proposed starting from empirical corrections to more elaborate exchange-correlation functionals to deal with this problem. But none of these work well for the entire range of semiconductors and insulators. Deficiencies of DFT as a mean field method can be overcome using many-body techniques. Quantum Monte Carlo (QMC) methods can obtain a nearly exact numerical solutions of both total energies and spectral properties. Diffusion Monte Carlo (DMC), the most widely used QMC method, has been shown to provide gold standard results for different material properties, including spectroscopic constants of dimers and clusters, equation of state for solids, accurate descriptions of defects in metals and insulators. To test DMC's accuracy in a wider range of semiconductors and insulators we have computed band gaps of several semiconductors and insulators. We show that DMC can provide superior agreement with experiment compared with more traditional DFT approaches including high level exchange-correlation functionals (e.g. HSE).

  9. Quantum confinement induced band gaps in MgB2 nanosheets

    NASA Astrophysics Data System (ADS)

    Xu, Bo Z.; Beckman, Scott P.

    2016-09-01

    The discovery of two-dimensional semiconducting materials, a decade ago, spawned an entire sub-field within solid-state physics that is focused on the development of nanoelectronics. Here we present a new class of semiconducting two-dimensional material based on hexagonal MgB2. Although MgB2 is a semimetal, similar to the other well-studied transition metal diborides, we demonstrate that, unlike the transition metal diborides, thinning MgB2, to create nanosheets, opens a band gap in the density of states. We predict that a 7 Å thick MgB2 nanosheet will have a band gap of 0.51 eV. MgB2 nanosheets differ from other two-dimensional semiconductors in that the band gap is introduced by (001) surfaces and is opened by the quantum confinement effect. The implications of these findings are that nanostructured MgB2 is not merely a new composition, but also has intrinsic mechanisms for tuning its electronic properties, which may facilitate the development of nanoelectronics.

  10. Wide-band-gap wrinkled nanoribbon-like structures in a continuous metallic graphene sheet

    NASA Astrophysics Data System (ADS)

    Li, Si-Yu; Zhou, Mei; Qiao, Jia-Bin; Duan, Wenhui; He, Lin

    2016-08-01

    To generate a moderate band gap in a graphene monolayer is a very important but rather difficult task. A rare working solution of this problem is to cut it into one-dimensional (1D) nanometer-wide ribbons. Here we show that, instead of cutting the graphene monolayer, a wide band gap can be created in a unique 1D strained structure, i.e., a wrinkled graphene-nanoribbon-like (GNR-like) structure, of a continuous graphene sheet via strong hybridization between the graphene and the metal substrate. The wrinkled GNR-like structures with widths of only a few nanometers are observed in a continuous graphene sheet grown on a Rh foil by using thermal strain engineering. Spatially resolved scanning tunneling spectroscopy revealed a band-gap opening of a few hundred meV in the GNR-like structure in an otherwise continuous metallic graphene sheet, directly demonstrating the realization of a metallic-semiconducting-metallic junction entirely in a graphene monolayer.

  11. Optical Properties and Band Gap of Single- and Few-Layer MoTe2 Crystals

    NASA Astrophysics Data System (ADS)

    Aslan, Ozgur Burak; Ruppert, Claudia; Heinz, Tony

    2015-03-01

    Single- and few-layer crystals of exfoliated MoTe2 have been characterized spectroscopically by photoluminescence, Raman scattering, and optical absorption measurements. We find that MoTe2 in the monolayer limit displays strong photoluminescence. On the basis of complementary optical absorption results, we conclude that monolayer MoTe2 is a direct-gap semiconductor with an optical band gap of 1.10 eV. This new monolayer material extends the spectral range of atomically thin direct-gap materials from the visible to the near-infrared. Supported by the NSF through Grant DMR-1124894 for sample preparation and characterization by the O?ce of Naval Research for analysis. C.R. acknowledges support from the Alexander von Humboldt Foundation.

  12. Efficient and stable near infrared emitters using band gap engineered quantum dots for biomedical applications

    NASA Astrophysics Data System (ADS)

    Blackman, Bridgette Renee

    Synthetic chemistry of colloidal semiconductor nanocrystals has been a major area for materials chemistry and this field has advanced dramatically. Emphasis in terms of materials development has gradually shifted from simple composition with regular dot-shape to complex composition/morphologies. One of the present frontiers is "band gap engineering in solution". Band gap engineering refers to the control of the behavior of the photo-generated carriers, both electrons and holes, by means of epitaxial growth of various semiconductors with different band structures, often referred to as complex heterostructures. Potential uses for these complex heterostructures exist as emitters for biomedical labeling, quantum dot (QD)-based lasers, light emitting diodes (LEDs), electroluminescent devices, and solar cells. To date, band gap engineering in solution is much less developed. This direction is expected to yield nanocrystals with properties otherwise not available from the corresponding individual materials. By using what is known about monomer activities, ligand effects, noncoordinating solvents, and SILAR growth methods, it is now possible to controllably synthesize high quality complex semiconductor nanocrystals. In this research, we modified a solution-based epitaxial growth method to synthesize nanomaterials with unusual type II band offsets. More specifically, novel SILAR synthesis of CdSe/CdTe type II core/shell, CdS/CdSe/CdTe type II quantum well, and water soluble CdSe/CdTe/ZnSe nanocrystals are described. In all systems, a new concept of "thermal cycling" of the reaction temperature was incorporated to control the size and size/shape distribution of the nanocrystals. In addition, a controlled etching methodology was developed for use as an analytical tool to determine information about the surface chemistry and structure. Details on the syntheses, optical properties, and stability, of these complex materials will be described.

  13. Indirect-direct band gap transition of two-dimensional arsenic layered semiconductors—cousins of black phosphorus

    NASA Astrophysics Data System (ADS)

    Luo, Kun; Chen, ShiYou; Duan, ChunGang

    2015-08-01

    The monolayer arsenic in the puckered honeycomb structure was recently predicted to be a stable two-dimensional layered semiconductor and therefore named arsenene. Unfortunately, it has an indirect band gap, which limits its practical application. Using first-principles calculations, we show that the band gaps of few-layer arsenic have an indirect-direct transition as the number of arsenic layers ( n) increases from n=1 to n=2. As n increases from n=2 to infinity, the stacking of the puckered honeycomb arsenic layers forms the orthorhombic arsenic crystal (-As, arsenolamprite), which has a similar structure to the black phosphorus and also has a direct band gap. This indirect-direct transition stems from the distinct quantum-confinement effect on the indirect and direct band-edge states with different wavefunction distribution. The strain effect on these electronic states is also studied, showing that the in-plane strains can induce very different shift of the indirect and direct band edges, and thus inducing an indirect-direct band gap transition too. The band gap dependence on strain is non-monotonic, with both positive and negative deformation potentials. Although the gap of arsenene opens between As p-p bands, the spin-orbit interaction decreases the gap by only 0.02 eV, which is much smaller than the decrease in GaAs with an s-p band gap. The calculated band gaps of arsenene and e-As using the hybrid functional are 1.4 and 0.4 eV respectively, which are comparable to those of phosphorene and black phosphorus.

  14. Metal-induced gap states in ferroelectric capacitors and its relationship with complex band structures

    NASA Astrophysics Data System (ADS)

    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.

  15. Fractional Chern insulators with strong interactions that far exceed band gaps.

    PubMed

    Kourtis, Stefanos; Neupert, Titus; Chamon, Claudio; Mudry, Christopher

    2014-03-28

    We study two models for spinless fermions featuring topologically nontrivial bands characterized by Chern numbers C=±1 at fractional filling. Using exact diagonalization, we show that, even for infinitely strong nearest-neighbor repulsion, the ground states of these models belong to the recently discovered class of quantum liquids called fractional Chern insulators (FCI). Thus, we establish that FCI states can arise even if interaction strengths are arbitrarily larger than the noninteracting band gap, going beyond the limits in which FCI states have been previously studied. The strong-coupling FCI states, therefore, depart from the usual isolated-band picture that parallels the fractional quantum Hall effect in Landau levels and demonstrate how a topologically ordered state can arise in a truly multiband system.

  16. Increased visible-light photocatalytic activity of TiO2 via band gap manipulation

    NASA Astrophysics Data System (ADS)

    Pennington, Ashley Marie

    Hydrogen gas is a clean burning fuel that has potential applications in stationary and mobile power generation and energy storage, but is commercially produced from non-renewable fossil natural gas. Using renewable biomass as the hydrocarbon feed instead could provide sustainable and carbon-neutral hydrogen. We focus on photocatalytic oxidation and reforming of methanol over modified titanium dioxide (TiO2) nanoparticles to produce hydrogen gas. Methanol is used as a model for biomass sugars. By using a photocatalyst, we aim to circumvent the high energy cost of carrying out endothermic reactions at commercial scale. TiO2 is a semiconductor metal oxide of particular interest in photocatalysis due to its photoactivity under ultraviolet illumination and its stability under catalytic reaction conditions. However, TiO2 primarily absorbs ultraviolet light, with little absorption of visible light. While an effective band gap for absorbance of photons from visible light is 1.7 eV, TiO2 polymorphs rutile and anatase, have band gaps of 3.03 eV and 3.20 eV respectively, which indicate ultraviolet light. As most of incident solar radiation is visible light, we hypothesize that decreasing the band gap of TiO2 will increase the efficiency of TiO2 as a visible-light active photocatalyst. We propose to modify the band gap of TiO2 by manipulating the catalyst structure and composition via metal nanoparticle deposition and heteroatom doping in order to more efficiently utilize solar radiation. Of the metal-modified Degussa P25 TiO2 samples (P25), the copper and nickel modified samples, 1%Cu/P25 and 1%Ni/P25 yielded the lowest band gap of 3.05 eV each. A difference of 0.22 eV from the unmodified P25. Under visible light illumination 1%Ni/P25 and 1%Pt/P25 had the highest conversion of methanol of 9.9% and 9.6%, respectively.

  17. A Mathematical Solution to the Theoretical Band Gap Underestimation: Predictive Calculations of Properties of Semiconductors

    NASA Astrophysics Data System (ADS)

    Bagayoko, Diola

    2008-03-01

    Most density functional theory (DFT) calculations find band gaps that are 30-50 percent smaller than the experimental ones, as illustrated in this presentation that recalls some popular explanations of this band gap problem, i.e., self-interaction effects and derivative discontinuities of the exchange correlation energy. A survey of the increasingly numerous approaches aimed at resolving the theoretical underestimation follows these explanations. These approaches include the Green function and screened Coulomb approximation (GWA), time dependent density functional theory (TDDFT), the exact exchange and screened exchange methods, and the use of local density approximation (LDA) potentials plus additional potentials located at atomic sites. Using the Rayleigh theorem, we describe a basis set and variational effect inherently associated with calculations that employ a linear combination of atomic orbitals (LCAO) in a variational approach of the Rayleigh-Ritz type. This description concomitantly shows a source of large underestimation errors in calculated band gaps, i.e., an often dramatic lowering of some unoccupied energies on account of the Rayleigh theorem as opposed to the Hamiltonian. We present the Bagayoko, Zhao, and Williams (BZW) method [Phys. Rev. B 60, 1563 (1999); PRB 74, 245214 (2006); and PRB 76, 037101 (2007)] that follows from the description of the aforementioned effect and that leads (a) to DFT and LDA calculated band gaps of semiconductors in agreement with experiment and (b) theoretical predictions of band gaps that are confirmed by experiment. Unlike most calculations, BZW computations solve, self-consistently, a system of two coupled equations. DFT-BZW calculated effective masses and optical properties (dielectric functions) also agree with measurements. We illustrate ten years of success of the BZW method with its results for GaN, C, Si, 3C-SIC, 4H-SiC, ZnO, AlAs, Ge, ZnSe, w-InN, InAs, and AlN. We conclude with a request to revisit beliefs

  18. A model describing the pressure dependence of the band gap energy for the group III-V semiconductors

    NASA Astrophysics Data System (ADS)

    Zhao, Chuan-Zhen; Wei, Tong; Sun, Xiao-Dong; Wang, Sha-Sha; Lu, Ke-Qing

    2016-08-01

    A model describing the pressure dependence of the band gap energy for the group III-V semiconductors has been developed. It is found that the model describes the pressure dependence of the band gap energy very well. It is also found that, although the pressure dependence of the band gap energy for both the conventional III-V semiconductors and the dilute nitride alloys can be described well by the model in this work, the physical mechanisms for them are different. In addition, the influence of the nonlinear compression of the lattice on the band gap energy is smaller than that of the coupling interaction between the N level and the conduction band minimum of the host material.

  19. The Brillouin zones and band gaps of a two-dimensional phononic crystal with parallelogram lattice structure

    NASA Astrophysics Data System (ADS)

    Hu, JiaGuang; Xu, Wen

    2014-06-01

    We present a detailed theoretical study on the acoustic band structure of two-dimensional (2D) phononic crystal. The 2D phononic crystal with parallelogram lattice structure is considered to be formed by rigid solid rods embedded in air. For the circular rods, some of the extrema of the acoustic bands appear in the usual high-symmetry points and, in contrast, we find that some of them are located in other specific lines. For the case of elliptic rods, our results indicate that it is necessary to study the whole first Brillouin zone to obtain rightly the band structure and corresponding band gaps. Furthermore, we evaluate the first and second band gaps using the plane wave expansion method and find that these gaps can be tuned by adjusting the side lengths ratio R, inclined angle θ and filling fraction F of the parallelogram lattice with circular rods. The results show that the largest value of the first band gap appears at θ=90° and F=0.7854. In contrast, the largest value of the second band gap is at θ=60° and F=0.9068. Our results indicate that the improvement of matching degree between scatterers and lattice pattern, rather than the reduction of structural symmetry, is mainly responsible for the enhancement of the band gaps in the 2D phononic crystal.

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

    SciTech Connect

    Lidorikis, Elefterios

    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.

  1. The role of solvents in framework dimensionality and their effect on band gap energy.

    PubMed

    Asha, K S; Kavyasree, P R; George, Anu; Mandal, Sukhendu

    2015-01-21

    The crystal growth rate and morphology can be modulated by tuning the ratio of the solvent in mixed solvents during synthesis. We present here a solvothermal method to synthesize a Cd-FDC based metal-organic framework with different morphologies by tuning the ratio of water in the DMF-water mixed solvent system without adding any other additives. With the increasing water volume ratio a series of crystals with different morphologies were synthesized. Among these we have isolated two single crystal structures, [Cd3(FDC)3(DMF)4(H2O)], and [DMA]2[Cd3(FDC)4]·2H2O, . Compound was synthesized from DMF with small amounts of water while was formed from 25 vol% of water in the DMF-water mixed solvent. Compound contains trimer clusters as building units, which are linked by the furan dicarboxylate ligand to form a two-dimensional structure. Compound also contains trimer clusters which are linked to each other to form a one-dimensional chain with the Cd-O-Cd linkage. This one-dimensional chain in turn is connected by the furan dicarboxylate ligand to form a three-dimensional structure. All these structures are characterized by SEM, XRD, TGA and IR. We have measured the band gap energy and measurements show that the values are decreasing from to . The lower band gap energy of may be due to the presence of infinite Cd-O-Cd linkages which split the states of the conduction band and reduces the band gap energy.

  2. Effect of silver incorporation in phase formation and band gap tuning of tungsten oxide thin films

    SciTech Connect

    Jolly Bose, R.; Kumar, R. Vinod; Sudheer, S. K.; Mahadevan Pillai, V. P.; Reddy, V. R.; Ganesan, V.

    2012-12-01

    Silver incorporated tungsten oxide thin films are prepared by RF magnetron sputtering technique. The effect of silver incorporation in micro structure evolution, phase enhancement, band gap tuning and other optical properties are investigated using techniques such as x-ray diffraction, micro-Raman spectroscopy, atomic force microscopy, scanning electron microscopy, energy dispersive x-ray spectroscopy, and UV-Visible spectroscopy. Effect of silver addition in phase formation and band gap tuning of tungsten oxide thin films are investigated. It is found that the texturing and phase formation improves with enhancement in silver content. It is also found that as the silver incorporation enhances the thickness of the films increases at the same time the strain in the film decreases. Even without annealing the desired phase can be achieved by doping with silver. A broad band centered at the wavelength 437 nm is observed in the absorption spectra of tungsten oxide films of higher silver incorporation and this can be attributed to surface plasmon resonance of silver atoms present in the tungsten oxide matrix. The transmittance of the films is decreased with increase in silver content which can be due to increase in film thickness, enhancement of scattering, and absorption of light caused by the increase of grain size, surface roughness and porosity of films and enhanced absorption due to surface plasmon resonance of silver. It is found that silver can act as the seed for the growth of tungsten oxide grains and found that the grain size increases with silver content which in turn decreases the band gap of tungsten oxide from 3.14 eV to 2.70 eV.

  3. Role of Short-Range Order and Hyperuniformity in the Formation of Band Gaps in Disordered Photonic Materials

    NASA Astrophysics Data System (ADS)

    Froufe-Pérez, Luis S.; Engel, Michael; Damasceno, Pablo F.; Muller, Nicolas; Haberko, Jakub; Glotzer, Sharon C.; Scheffold, Frank

    2016-07-01

    We study photonic band gap formation in two-dimensional high-refractive-index disordered materials where the dielectric structure is derived from packing disks in real and reciprocal space. Numerical calculations of the photonic density of states demonstrate the presence of a band gap for all polarizations in both cases. We find that the band gap width is controlled by the increase in positional correlation inducing short-range order and hyperuniformity concurrently. Our findings suggest that the optimization of short-range order, in particular the tailoring of Bragg scattering at the isotropic Brillouin zone, are of key importance for designing disordered PBG materials.

  4. Tunable complete photonic band gap in anisotropic photonic crystal slabs with non-circular air holes using liquid crystals

    NASA Astrophysics Data System (ADS)

    Fathollahi Khalkhali, T.; Bananej, A.

    2016-06-01

    In this study, we analyze the tunability of complete photonic band gap of square and triangular photonic crystal slabs composed of square and hexagonal air holes in anisotropic tellurium background with SiO2 as cladding material. The non-circular holes are infiltrated with liquid crystal. Using the supercell method based on plane wave expansion, we study the variation of complete band gap by changing the optical axis orientation of liquid crystal. Our numerical results show that noticeable tunability of complete photonic band gap can be obtained in both square and triangular structures with non-circular holes.

  5. Elucidation of the highest valence band and lowest conduction band shifts using XPS for ZnO and Zn0.99Cu0.01O band gap changes

    NASA Astrophysics Data System (ADS)

    Kamarulzaman, N.; Kasim, M. F.; Chayed, N. F.

    ZnO and Zn0.99Cu0.01O nanostructures were prepared by a simple sol-gel method. The band gaps of the materials were systematically studied based on the dependence of the dimensions of the nanostructures as well as the presence of a dopant material, Cu. ZnO and Zn0.99Cu0.01O nanostructures were found to exhibit band gap widening whilst substitution of Cu in the lattice of ZnO caused its band gap to narrow with respect to the pure ZnO materials. In order to understand the phenomenon of band gap change, structural, spectroscopic, particle size and morphological studies were done. The band gap change occurring when the materials were in the nanostructured phase was proven to be mainly due to the downward shift of the valence band. Interestingly, when the band gaps of the pure ZnO and Cu doped ZnO were compared, the band gap changes were due to different shifts of the valence bands.

  6. Biologically inspired band-edge laser action from semiconductor with dipole-forbidden band-gap transition

    PubMed Central

    Wang, Cih-Su; Liau, Chi-Shung; Sun, Tzu-Ming; Chen, Yu-Chia; Lin, Tai-Yuan; Chen, Yang-Fang

    2015-01-01

    A new approach is proposed to light up band-edge stimulated emission arising from a semiconductor with dipole-forbidden band-gap transition. To illustrate our working principle, here we demonstrate the feasibility on the composite of SnO2 nanowires (NWs) and chicken albumen. SnO2 NWs, which merely emit visible defect emission, are observed to generate a strong ultraviolet fluorescence centered at 387 nm assisted by chicken albumen at room temperature. In addition, a stunning laser action is further discovered in the albumen/SnO2 NWs composite system. The underlying mechanism is interpreted in terms of the fluorescence resonance energy transfer (FRET) from the chicken albumen protein to SnO2 NWs. More importantly, the giant oscillator strength of shallow defect states, which is served orders of magnitude larger than that of the free exciton, plays a decisive role. Our approach therefore shows that bio-materials exhibit a great potential in applications for novel light emitters, which may open up a new avenue for the development of bio-inspired optoelectronic devices. PMID:25758749

  7. Biologically inspired band-edge laser action from semiconductor with dipole-forbidden band-gap transition

    NASA Astrophysics Data System (ADS)

    Wang, Cih-Su; Liau, Chi-Shung; Sun, Tzu-Ming; Chen, Yu-Chia; Lin, Tai-Yuan; Chen, Yang-Fang

    2015-03-01

    A new approach is proposed to light up band-edge stimulated emission arising from a semiconductor with dipole-forbidden band-gap transition. To illustrate our working principle, here we demonstrate the feasibility on the composite of SnO2 nanowires (NWs) and chicken albumen. SnO2 NWs, which merely emit visible defect emission, are observed to generate a strong ultraviolet fluorescence centered at 387 nm assisted by chicken albumen at room temperature. In addition, a stunning laser action is further discovered in the albumen/SnO2 NWs composite system. The underlying mechanism is interpreted in terms of the fluorescence resonance energy transfer (FRET) from the chicken albumen protein to SnO2 NWs. More importantly, the giant oscillator strength of shallow defect states, which is served orders of magnitude larger than that of the free exciton, plays a decisive role. Our approach therefore shows that bio-materials exhibit a great potential in applications for novel light emitters, which may open up a new avenue for the development of bio-inspired optoelectronic devices.

  8. Biologically inspired band-edge laser action from semiconductor with dipole-forbidden band-gap transition.

    PubMed

    Wang, Cih-Su; Liau, Chi-Shung; Sun, Tzu-Ming; Chen, Yu-Chia; Lin, Tai-Yuan; Chen, Yang-Fang

    2015-01-01

    A new approach is proposed to light up band-edge stimulated emission arising from a semiconductor with dipole-forbidden band-gap transition. To illustrate our working principle, here we demonstrate the feasibility on the composite of SnO2 nanowires (NWs) and chicken albumen. SnO2 NWs, which merely emit visible defect emission, are observed to generate a strong ultraviolet fluorescence centered at 387 nm assisted by chicken albumen at room temperature. In addition, a stunning laser action is further discovered in the albumen/SnO2 NWs composite system. The underlying mechanism is interpreted in terms of the fluorescence resonance energy transfer (FRET) from the chicken albumen protein to SnO2 NWs. More importantly, the giant oscillator strength of shallow defect states, which is served orders of magnitude larger than that of the free exciton, plays a decisive role. Our approach therefore shows that bio-materials exhibit a great potential in applications for novel light emitters, which may open up a new avenue for the development of bio-inspired optoelectronic devices.

  9. A novel Ka-band coaxial transit-time oscillator with a four-gap buncher

    SciTech Connect

    Song, Lili; He, Juntao; Ling, Junpu

    2015-05-15

    A novel Ka-band coaxial transit-time oscillator (TTO) with a four-gap buncher is proposed and investigated. Simulation results show that an output power of 1.27 GW and a frequency of 26.18 GHz can be achieved with a diode voltage of 447 kV and a beam current of 7.4 kA. The corresponding power efficiency is 38.5%, and the guiding magnetic field is 0.6 T. Studies and analysis indicate that a buncher with four gaps can modulate the electron beam better than the three-gap buncher in such a Ka-band TTO. Moreover, power efficiency increases with the coupling coefficient between the buncher and the extractor. Further simulation demonstrates that power efficiency can reach higher than 30% with a guiding magnetic field of above 0.5 T. Besides, the power efficiency exceeds 30% in a relatively large range of diode voltage from 375 kV to 495 kV.

  10. High power experimental studies of hybrid photonic band gap accelerator structures

    NASA Astrophysics Data System (ADS)

    Zhang, JieXi; Munroe, Brian J.; Xu, Haoran; Shapiro, Michael A.; Temkin, Richard J.

    2016-08-01

    This paper reports the first high power tests of hybrid photonic band gap (PBG) accelerator structures. Three hybrid PBG (HPBG) structures were designed, built and tested at 17.14 GHz. Each structure had a triangular lattice array with 60 inner sapphire rods and 24 outer copper rods sandwiched between copper disks. The dielectric PBG band gap map allows the unique feature of overmoded operation in a TM02 mode, with suppression of both lower order modes, such as the TM11 mode, as well as higher order modes. The use of sapphire rods, which have negligible dielectric loss, required inclusion of the dielectric birefringence in the design. The three structures were designed to sequentially reduce the peak surface electric field. Simulations showed relatively high surface fields at the triple point as well as in any gaps between components in the clamped assembly. The third structure used sapphire rods with small pin extensions at each end and obtained the highest gradient of 19 MV /m , corresponding to a surface electric field of 78 MV /m , with a breakdown probability of 5 ×10-1 per pulse per meter for a 100-ns input power pulse. Operation at a gradient above 20 MV /m led to runaway breakdowns with extensive light emission and eventual damage. For all three structures, multipactor light emission was observed at gradients well below the breakdown threshold. This research indicated that multipactor triggered at the triple point limited the operational gradient of the hybrid structure.

  11. Strain Engineering of the Band Gap of HgTe Quantum Wells Using Superlattice Virtual Substrates

    NASA Astrophysics Data System (ADS)

    Leubner, Philipp; Lunczer, Lukas; Brüne, Christoph; Buhmann, Hartmut; Molenkamp, Laurens W.

    2016-08-01

    The HgTe quantum well (QW) is a well-characterized two-dimensional topological insulator (2D TI). Its band gap is relatively small (typically on the order of 10 meV), which restricts the observation of purely topological conductance to low temperatures. Here, we utilize the strain dependence of the band structure of HgTe QWs to address this limitation. We use CdTe-Cd 0.5Zn0.5Te strained-layer superlattices on GaAs as virtual substrates with adjustable lattice constant to control the strain of the QW. We present magnetotransport measurements, which demonstrate a transition from a semimetallic to a 2D-TI regime in wide QWs, when the strain is changed from tensile to compressive. Most notably, we demonstrate a much enhanced energy gap of 55 meV in heavily compressively strained QWs. This value exceeds the highest possible gap on common II-VI substrates by a factor of 2-3, and extends the regime where the topological conductance prevails to much higher temperatures.

  12. Strain Engineering of the Band Gap of HgTe Quantum Wells Using Superlattice Virtual Substrates.

    PubMed

    Leubner, Philipp; Lunczer, Lukas; Brüne, Christoph; Buhmann, Hartmut; Molenkamp, Laurens W

    2016-08-19

    The HgTe quantum well (QW) is a well-characterized two-dimensional topological insulator (2D TI). Its band gap is relatively small (typically on the order of 10 meV), which restricts the observation of purely topological conductance to low temperatures. Here, we utilize the strain dependence of the band structure of HgTe QWs to address this limitation. We use CdTe-Cd_{0.5}Zn_{0.5}Te strained-layer superlattices on GaAs as virtual substrates with adjustable lattice constant to control the strain of the QW. We present magnetotransport measurements, which demonstrate a transition from a semimetallic to a 2D-TI regime in wide QWs, when the strain is changed from tensile to compressive. Most notably, we demonstrate a much enhanced energy gap of 55 meV in heavily compressively strained QWs. This value exceeds the highest possible gap on common II-VI substrates by a factor of 2-3, and extends the regime where the topological conductance prevails to much higher temperatures. PMID:27588871

  13. Nanoscale Imaging of Band Gap and Defects in Polycrystalline CdTe Photovoltaic Devices

    NASA Astrophysics Data System (ADS)

    Zhitenev, Nikolai; Yoon, Yohan; Chae, Jungseok; Katzenmeyer, Aaron; Yoon, Heayoung; An, Sangmin; Shumacher, Joshua; Centrone, Andrea

    To further increase the power efficiency of polycrystalline thin film photovoltaic (PV) technology, a detailed understanding of microstructural properties of the devices is required. In this work, we investigate the microstructure of CdTe PV devices using two optical spectroscopies. Sub-micron thickness lamella samples were cut out from a PV device, either in cross-section or in-plane, by focused ion beam. The first technique is the photothermal induced resonance (PTIR) used to obtain absorption spectra over a broad range of wavelengths. In PTIR, a wavelength tunable pulsed laser is combined with an atomic force microscope to detect the local thermal expansion of lamella CdTe sample induced by light absorption. The second technique based on a near-field scanning optical microscope maps the local absorption at fixed near-IR wavelengths with energies at or below CdTe band-gap energy. The variation of the band gap throughout the CdTe absorber determined from PTIR spectra is ~ 20 meV. Both techniques detect strong spatial variation of shallow defects over different grains. The spatial distribution of mid-gap defects appears to be more uniform. The resolution, the sensitivity and the applicability of these two approaches are compared.

  14. Band gap engineering and \\vec{k}\\cdot \\vec{\\pi } electronic structure of lead and tin tellurides

    NASA Astrophysics Data System (ADS)

    Behera, S. S.; Tripathi, G. S.

    2016-06-01

    We study the effect of the variation of energy gap on the k\\cdot π electronic structure of PbTe and SnTe, using a six-level basis at the L point. The basis functions in both the systems have the same transformation properties. However, the basis functions of the band edge states in SnTe are reversed with respect to the same in PbTe. Band dispersions are obtained analytically for a two band model. As the band gap decreases, the bands become linear. Far bands are included in the electronic dispersion, using perturbation theory. Fermi energy and the Density of States at the Fermi energy, { D }({\\varepsilon }F), are calculated for different carrier concentrations and energy gaps through a self-consistent approach. Interesting results are seen when the energy gap is reduced from the respective equilibrium values. For both the systems, the Fermi energy increases as the gap is decreased. The behavior of { D }({\\varepsilon }F) is, however, different. It decreases with the gap. It is also on expected lines. Calculated values of the electronic effective mass, as a function of temperature, energy gap and carrier concentration, are compared with previously published data. As distinguished from a first principles calculation, the work has focused on the carrier dependent electronic parameters for use both by theorists and experimenters as well.

  15. Modulation of Dirac points and band-gaps in graphene via periodic fullerene adsorption

    NASA Astrophysics Data System (ADS)

    Liu, Xiao; Wen, Yanwei; Chen, Zhengzheng; Lin, Hao; Chen, Rong; Cho, Kyeongjae; Shan, Bin

    2013-05-01

    The structural, energetic and electronic properties of periodic graphene nanobud (PGNB) with small-diameter fullerenes (C20, C34, C42, and C60) adsorbed have been investigated by first-principles plane wave method. The bond-to-ring cycloaddition is found to be energetically most stable among various configurations and the minimum energy paths of different-sized fullerenes attaching to graphene indicate that smaller fullerene shows lower energy barriers due to its larger surface curvature. For perfectly ordered adsorption, band structures analyses by both density functional theory (DFT) and tight binding (TB) methods show that the Dirac cone of graphene can be generally preserved despite the sp2 to sp3 bond hybridization change for selected carbon atoms in graphene sheet. However, the position of the Dirac points inside the Brillouin zone has a shift from the hexagonal corner and can be effectively modulated by changing the fullerenes' concentration. For practical applications, we show that a considerable band gap (˜0.35 eV) can be opened by inducing randomness in the orientation of the fullerene adsorption and an effective order parameter is identified that correlates well with the magnitude of the band gap opening.

  16. Flexible band gap tuning of hexagonal boron nitride sheets interconnected by acetylenic bonds.

    PubMed

    Zhang, Hongyu; Luo, Youhua; Feng, Xiaojuan; Zhao, Lixia; Zhang, Meng

    2015-08-21

    The energetic and electronic properties of acetylenic-bond-interconnected hexagonal boron nitride sheets (BNyne), in which the number of rows of BN hexagonal rings (denoted as BN width) between neighboring arrays of acetylenic linkages increases consecutively, have been explored using first-principles calculations. Depending on the spatial position of B/N atoms with respect to the acetylenic linkages, there are two different types of configurations. The band structure features and band gap evolutions of BNyne structures as a function of the BN width can be categorized into two families, corresponding to two distinct types of configurations. In particular, for both types of BNyne structures, the band gap variations exhibit odd-even oscillating behavior depending on the BN width, which is related to the different symmetries of acetylenic chains in the unit cell. These results suggest that the embedded linear acetylenic chains can provide more flexibility for manipulation of the atomic and electronic properties of hexagonal boron nitride. These sp-sp(2) hybrid structures might promise importantly potential applications for developing nanoscale electronic and optoelectronic devices. PMID:26194068

  17. Electronic band-gap modified passive silicon optical modulator at telecommunications wavelengths.

    PubMed

    Zhang, Rui; Yu, Haohai; Zhang, Huaijin; Liu, Xiangdong; Lu, Qingming; Wang, Jiyang

    2015-01-01

    The silicon optical modulator is considered to be the workhorse of a revolution in communications. In recent years, the capabilities of externally driven active silicon optical modulators have dramatically improved. Self-driven passive modulators, especially passive silicon modulators, possess advantages in compactness, integration, low-cost, etc. Constrained by a large indirect band-gap and sensitivity-related loss, the passive silicon optical modulator is scarce and has been not advancing, especially at telecommunications wavelengths. Here, a passive silicon optical modulator is fabricated by introducing an impurity band in the electronic band-gap, and its nonlinear optics and applications in the telecommunications-wavelength lasers are investigated. The saturable absorption properties at the wavelength of 1.55 μm was measured and indicates that the sample is quite sensitive to light intensity and has negligible absorption loss. With a passive silicon modulator, pulsed lasers were constructed at wavelengths at 1.34 and 1.42 μm. It is concluded that the sensitive self-driven passive silicon optical modulator is a viable candidate for photonics applications out to 2.5 μm.

  18. Electronic band-gap modified passive silicon optical modulator at telecommunications wavelengths

    PubMed Central

    Zhang, Rui; Yu, Haohai; Zhang, Huaijin; Liu, Xiangdong; Lu, Qingming; Wang, Jiyang

    2015-01-01

    The silicon optical modulator is considered to be the workhorse of a revolution in communications. In recent years, the capabilities of externally driven active silicon optical modulators have dramatically improved. Self-driven passive modulators, especially passive silicon modulators, possess advantages in compactness, integration, low-cost, etc. Constrained by a large indirect band-gap and sensitivity-related loss, the passive silicon optical modulator is scarce and has been not advancing, especially at telecommunications wavelengths. Here, a passive silicon optical modulator is fabricated by introducing an impurity band in the electronic band-gap, and its nonlinear optics and applications in the telecommunications-wavelength lasers are investigated. The saturable absorption properties at the wavelength of 1.55 μm was measured and indicates that the sample is quite sensitive to light intensity and has negligible absorption loss. With a passive silicon modulator, pulsed lasers were constructed at wavelengths at 1.34 and 1.42 μm. It is concluded that the sensitive self-driven passive silicon optical modulator is a viable candidate for photonics applications out to 2.5 μm. PMID:26563679

  19. Semianalytical formulation on the scattering of proximity equilibration cell closed ring photonic band gap structures

    NASA Astrophysics Data System (ADS)

    Liu, Yunhong; Alexopoulos, Nicolaos G.

    2007-12-01

    A novel semianalytical methodology is used to analyze a periodic array of printed metallic closed ring elements in a multilayered dielectric structure. This approach is unique in that it is the first methodology capable in modeling structures with resonant implants and interelement dimensions well beyond the effective medium theory. In addition, it yields computational efficiency by 2 orders of magnitude over standard computational methods in computing the scattering parameters for proximity equilibration cell (PEC) closed ring multilayered (electromagnetic band gap and photonic band gap (PBG)) structures. Moreover, it provides physical insight in the implementation of metallic implants for practical applications. This methodology satisfies the Kramers-Kronig relations and causality, and therefore it allows for the development of semianalytical expressions for the composite's wave impedance, index of refraction, as well as the permittivity and permeability parameters accounting for full dispersion. For general artificial multilayered structures (PBG metamaterials) with centrosymmetric scattering matrices, the composite may be replaced by an equivalent homogeneous dispersive magneto-dielectric material and may be used for the design of integrated circuits, filters, and antennas using standard methods. Otherwise, use of the scattering matrix approach to obtain the effective parameters is valid only for semi-infinite structures. The upper band edge is determined by the host material uniquely and the bandwidth is determined by the shunt susceptance for different PEC ring inclusions.

  20. Electronic band-gap modified passive silicon optical modulator at telecommunications wavelengths

    NASA Astrophysics Data System (ADS)

    Zhang, Rui; Yu, Haohai; Zhang, Huaijin; Liu, Xiangdong; Lu, Qingming; Wang, Jiyang

    2015-11-01

    The silicon optical modulator is considered to be the workhorse of a revolution in communications. In recent years, the capabilities of externally driven active silicon optical modulators have dramatically improved. Self-driven passive modulators, especially passive silicon modulators, possess advantages in compactness, integration, low-cost, etc. Constrained by a large indirect band-gap and sensitivity-related loss, the passive silicon optical modulator is scarce and has been not advancing, especially at telecommunications wavelengths. Here, a passive silicon optical modulator is fabricated by introducing an impurity band in the electronic band-gap, and its nonlinear optics and applications in the telecommunications-wavelength lasers are investigated. The saturable absorption properties at the wavelength of 1.55 μm was measured and indicates that the sample is quite sensitive to light intensity and has negligible absorption loss. With a passive silicon modulator, pulsed lasers were constructed at wavelengths at 1.34 and 1.42 μm. It is concluded that the sensitive self-driven passive silicon optical modulator is a viable candidate for photonics applications out to 2.5 μm.

  1. Achieving a direct band gap in oxygen functionalized-monolayer scandium carbide by applying an electric field.

    PubMed

    Lee, Youngbin; Hwang, Yubin; Cho, Sung Beom; Chung, Yong-Chae

    2014-12-21

    In the present paper, the band gap characteristics of oxygen functionalized-monolayer scandium carbide (monolayer Sc2CO2) under a perpendicular external electric field (E-field) were studied using DFT calculations for the potential application of MXene in optoelectronic and optical nanodevices. In contrast to general pristine single-layer materials under an external E-field, monolayer Sc2CO2 undergoes an indirect to direct band gap transition under a positive E-field, and the band gap value changes sharply after the band gap transition. Remarkable variations of the band gap properties are induced by the distinct sensitivity between the Γ and K points in the lowest conduction band to the perpendicular E-field, and different types of orbital lead to the dissimilar response of each point. The present work clearly suggests an effective direction to obtain attractive band gap properties in monolayer MXene using an external E-field for next generation optoelectronic and optical devices.

  2. Understanding of sub-band gap absorption of femtosecond-laser sulfur hyperdoped silicon using synchrotron-based techniques

    PubMed Central

    Limaye, Mukta V.; Chen, S. C.; Lee, C. Y.; Chen, L. Y.; Singh, Shashi B.; Shao, Y. C.; Wang, Y. F.; Hsieh, S. H.; Hsueh, H. C.; Chiou, J. W.; Chen, C. H.; Jang, L. Y.; Cheng, C. L.; Pong, W. F.; Hu, Y. F.

    2015-01-01

    The correlation between sub-band gap absorption and the chemical states and electronic and atomic structures of S-hyperdoped Si have been extensively studied, using synchrotron-based x-ray photoelectron spectroscopy (XPS), x-ray absorption near-edge spectroscopy (XANES), extended x-ray absorption fine structure (EXAFS), valence-band photoemission spectroscopy (VB-PES) and first-principles calculation. S 2p XPS spectra reveal that the S-hyperdoped Si with the greatest (~87%) sub-band gap absorption contains the highest concentration of S2− (monosulfide) species. Annealing S-hyperdoped Si reduces the sub-band gap absorptance and the concentration of S2− species, but significantly increases the concentration of larger S clusters [polysulfides (Sn2−, n > 2)]. The Si K-edge XANES spectra show that S hyperdoping in Si increases (decreased) the occupied (unoccupied) electronic density of states at/above the conduction-band-minimum. VB-PES spectra evidently reveal that the S-dopants not only form an impurity band deep within the band gap, giving rise to the sub-band gap absorption, but also cause the insulator-to-metal transition in S-hyperdoped Si samples. Based on the experimental results and the calculations by density functional theory, the chemical state of the S species and the formation of the S-dopant states in the band gap of Si are critical in determining the sub-band gap absorptance of hyperdoped Si samples. PMID:26098075

  3. Microwave band gap and cavity mode in spoof-insulator-spoof waveguide with multiscale structured surface

    NASA Astrophysics Data System (ADS)

    Zhang, Qiang; Xiao, Jun Jun; Han, Dezhuan; Qin, Fei Fei; Zhang, Xiao Ming; Yao, Yong

    2015-05-01

    We propose a multiscale spoof-insulator-spoof (SIS) waveguide by introducing periodic geometry modulation in the wavelength scale to a SIS waveguide made of a perfect electric conductor. The MSIS consists of multiple SIS subcells. The dispersion relationship of the fundamental guided mode of the spoof surface plasmon polaritons (SSPPs) is studied analytically within the small gap approximation. It is shown that the multiscale SIS possesses microwave band gap (MBG) due to the Bragg scattering. The ‘gap maps’ in the design parameter space are provided. We demonstrate that the geometry of the subcells can efficiently adjust the effective refraction index of the elementary SIS and therefore further control the width and the position of the MBG. The results are in good agreement with numerical calculations by the finite element method (FEM). For finite-sized MSIS of given geometry in the millimeter scale, FEM calculations show that the first-order symmetric SSPP mode has zero transmission in the MBG within frequency range from 4.29 to 5.1 GHz. A cavity mode is observed inside the gap at 4.58 GHz, which comes from a designer ‘point defect’ in the multiscale SIS waveguide. Furthermore, ultrathin MSIS waveguides are shown to have both symmetric and antisymmetric modes with their own MBGs, respectively. The deep-subwavelength confinement and the great degree of control of the propagation of SSPPs in such structures promise potential applications in miniaturized microwave device.

  4. Two-pattern compound photonic crystals with a large complete photonic band gap

    SciTech Connect

    Jia Lin; Thomas, Edwin L.

    2011-09-15

    We present a set of two-dimensional aperiodic structures with a large complete photonic band gap (PBG), which are named two-pattern photonic crystals. By superposing two substructures without regard to registration, we designed six new aperiodic PBG structures having a complete PBG larger than 15% for {epsilon}{sub 2}/{epsilon}{sub 1} = 11.4. The rod-honeycomb two-pattern photonic crystal provides the largest complete PBG to date. An aperiodic structure becomes the champion structure with the largest PBG. Surprisingly, the TM and TE gaps of a two-pattern photonic crystal are much less interdependent than the PBGs of conventional photonic crystals proposed before, affording interesting capabilities for us to tune the TM and TE PBGs separately. By altering the respective substructures, optical devices for different polarizations (TE, TM, or both) can readily be designed.

  5. Effect of ZnO on the physical properties and optical band gap of soda lime silicate glass.

    PubMed

    Zaid, Mohd Hafiz Mohd; Matori, Khamirul Amin; Aziz, Sidek Hj Abdul; Zakaria, Azmi; Ghazali, Mohd Sabri Mohd

    2012-01-01

    This manuscript reports on the physical properties and optical band gap of five samples of soda lime silicate (SLS) glass combined with zinc oxide (ZnO) that were prepared by a melting and quenching process. To understand the role of ZnO in this glass structure, the density, molar volume and optical band gaps were investigated. The density and absorption spectra in the Ultra-Violet-Visible (UV-Visible) region were recorded at room temperature. The results show that the densities of the glass samples increased as the ZnO weight percentage increased. The molar volume of the glasses shows the same trend as the density: the molar volume increased as the ZnO content increased. The optical band gaps were calculated from the absorption edge, and it was found that the optical band gap decreased from 3.20 to 2.32 eV as the ZnO concentration increased.

  6. Acoustic band gaps with diffraction gratings in a two-dimensional phononic crystal with a square lattice in water

    NASA Astrophysics Data System (ADS)

    Lee, Kang Il; Kang, Hwi Suk; Yoon, Suk Wang

    2016-04-01

    The present work reports a combined experimental and theoretical study on the acoustic band gaps in a two-dimensional (2D) phononic crystal (PC) consisting of periodic square arrays of stainless-steel cylinders with diameters of 1.0 mm and a lattice constant of 1.5 mm in water. The theoretical band structure of the 2D PC was calculated along the ΓX direction of the first Brillouin zone. The transmission and the reflection coefficients were obtained both experimentally and theoretically along the ΓX direction of the 2D PC. The 2D PC exhibited 5 band gaps at frequencies below 2.0 MHz, with the first Bragg gap being around a frequency of 0.5 MHz. To understand the band gaps in the 2D PC, we calculated the acoustic pressure fields at specific frequencies of interest for normal incidence, and we explained them from the perspective of acoustic diffraction gratings.

  7. Band gap opening in silicene on MgBr2(0001) induced by Li and Na.

    PubMed

    Zhu, Jiajie; Schwingenschlögl, Udo

    2014-11-12

    Silicene consists of a monolayer of Si atoms in a buckled honeycomb structure and is expected to be well compatible with the current Si-based technology. However, the band gap is strongly influenced by the substrate. In this context, the structural and electronic properties of silicene on MgBr2(0001) modified by Li and Na are investigated by first-principles calculations. Charge transfer from silicene (substrate) to substrate (silicene) is found for substitutional doping (intercalation). As compared to a band gap of 0.01 eV on the pristine substrate, strongly enhanced band gaps of 0.65 eV (substitutional doping) and 0.24 eV (intercalation) are achieved. The band gap increases with the dopant concentration.

  8. Covalent bonding and the nature of band gaps in some half-Heusler compounds

    NASA Astrophysics Data System (ADS)

    Kandpal, Hem Chandra; Felser, Claudia; Seshadri, Ram

    2006-03-01

    Half-Heusler compounds XYZ, also called semi-Heusler compounds, crystallize in the C1b MgAgAs structure, in the space group F\\bar{4}3m . We report a systematic examination of band gaps and the nature (covalent or ionic) of bonding in semiconducting 8- and 18-electron half-Heusler compounds through first-principles density functional calculations. We find that the most appropriate description of these compounds from the viewpoint of electronic structures is one of a YZ zinc blende lattice stuffed by the X ion. Simple valence rules are obeyed for bonding in the 8-electron compound. For example, LiMgN can be written Li+ + (MgN)- and (MgN)-, which is isoelectronic with (SiSi), forms a zinc blende lattice. The 18-electron compounds can similarly be considered as obeying valence rules. A semiconductor such as TiCoSb can be written Ti4+ + (CoSb)4-; the latter unit is isoelectronic and isostructural with zinc-blende GaSb. For both the 8- and the 18-electron compounds, when X is fixed as some electropositive cation, the computed band gap varies approximately as the difference in Pauling electronegativities of Y and Z. What is particularly exciting is that this simple idea of a covalently bonded YZ lattice can also be extended to the very important magnetic half-Heusler phases; we describe these as valence compounds, i.e. possessing a band gap at the Fermi energy albeit only in one spin direction. The local moment in these magnetic compounds resides on the X site.

  9. Shear banding in entangled polymers in the micron scale gap: a confocal-rheoscopic study.

    PubMed

    Boukany, Pouyan E; Wang, Shi-Qing; Ravindranath, Sham; Lee, L James

    2015-11-01

    Recent shear experiments in well-entangled polymer solutions demonstrated that interfacial wall slip is the only source of shear rate loss and there is no evidence of shear banding in the micron scale gap. In this work, we experimentally elucidate how molecular parameters such as slip length, b, influence shear inhomogeneity of entangled polybutadiene (PBD) solutions during shear in a small gap H ∼ 50 μm. Simultaneous rheometric and velocimetric measurements are performed on two PBD solutions with the same level of entanglements (Z = 54) in two PBD solvents with molecular weights of 1.5 kg mol(-1) and 10 kg mol(-1) that possess different levels of shear inhomogeneity (2bmax/H = 17 and 240). For the PBD solution made with a low molecular weight PBD solvent of 1.5 kg mol(-1), wall slip is the dominant response within the accessible range of the shear rate, i.e., up to the nominal Weissenberg number (Wi) as high as 290. On the other hand, wall slip is minimized using a high molecular-weight PBD solvent of 10 kg mol(-1) so that bulk shear banding is observed to take place in the steady state for Wi > 100. Finally, these findings and previous results are in good agreement with our recently proposed phase diagram in the parameter space of apparent Wi versus 2bmax/H suggesting that shear banding develops across the micron scale gap when the imposed Wi exceeds 2bmax/H [Wang et al., Macromolecules, 2011, 44, 183]. PMID:26377827

  10. A Large-Area Transferable Wide Band Gap 2D Silicon Dioxide Layer.

    PubMed

    Büchner, Christin; Wang, Zhu-Jun; Burson, Kristen M; Willinger, Marc-Georg; Heyde, Markus; Schlögl, Robert; Freund, Hans-Joachim

    2016-08-23

    An atomically smooth silica bilayer is transferred from the growth substrate to a new support via mechanical exfoliation at millimeter scale. The atomic structure and morphology are maintained perfectly throughout the process. A simple heating treatment results in complete removal of the transfer medium. Low-energy electron diffraction, Auger electron spectroscopy, scanning tunneling microscopy, and environmental scanning electron microscopy show the success of the transfer steps. Excellent chemical and thermal stability result from the absence of dangling bonds in the film structure. By adding this wide band gap oxide to the toolbox of 2D materials, possibilities for van der Waals heterostructures will be broadened significantly.

  11. Exciton-to-Carrier Conversion Processes in a Low-Band-Gap Organic Photovoltaic

    NASA Astrophysics Data System (ADS)

    Yonezawa, Kouhei; Kamioka, Hayato; Yasuda, Takeshi; Han, Liyuan; Moritomo, Yutaka

    2013-06-01

    A bulk heterojunction (BHJ) based on a donor (D) polymer and an acceptor (A) fullerene derivative is a promising organic photovoltaic (OPV). We investigated femtosecond charge dynamics after D (at 633 nm) and A (at 400 nm) excitations in a prototypical low-band-gap and highly efficient OPV, i.e., poly[[4,8-bis[(2-ethylhexyl)oxy]benzo[1,2-b:4,5-b']dithiophene-2,6-diyl][3-fluoro-2-[(2-ethylhexyl)carbonyl]thieno[3,4-b]thiophenediyl

  12. Design and testing of photonic band gap channel-drop-filters

    SciTech Connect

    Shchegolkov, Dmitry; Earley, Lawrence M; Health, Cynthia E; Smirnova, Evgenya I

    2009-01-01

    We have designed, fabricated and tested several novel passive mm-wave spectrometers based on Photonic Band Gap (PBG) structures. Our spectrometers were designed to operate in the frequency ranges of 90-130 and 220-300 GHz. We built and tested both metallic and dielectric silicon Channel-Drop-Filter (CDF) structures at 90-130 GHz. We are currently fabricating a dielectric CDF structure to operate at 220-300 GHz. The complete recent test results for the metal version and preliminary test results for the higher frequency silicon versions will be presented at the conference.

  13. Broadening of absorption band by coupled gap plasmon resonances in a near-infrared metamaterial absorber

    NASA Astrophysics Data System (ADS)

    Cong, Jiawei; Yao, Hongbing; Gong, Daolei; Chen, Mingyang; Tong, Yanqun; Fu, Yonghong; Ren, Naifei

    2016-07-01

    We propose a strategy to broaden the absorption band of the conventional metamaterial absorber by incorporating alternating metal/dielectric films. Up to 7-fold increase in bandwidth and ∼95% average absorption are achieved arising from the coupling of induced multiple gap plasmon resonances. The resonance coupling is analytically demonstrated using the coupled oscillator model, which reveals that both the optimal coupling strength and the resonance wavelength matching are required for the enhancement of absorption bandwidth. The presented multilayer design is easily fabricated and readily implanted to other absorber configurations, offering a practical avenue for applications in photovoltaic cells and thermal emitters.

  14. Is it effective to harvest visible light by decreasing the band gap of photocatalytic materials?

    SciTech Connect

    Fu Ning; Tang Xinhu; Li Dongyang

    2012-02-27

    In situ variations in the electron work function and photo-current of TiO{sub 2} nanotubes demonstrate that long-wavelength illumination only has a minor effect on the excitation of electrons in the nanotubes after being exposed to short-wavelength light or when the short-wavelength light coexisted, indicating that the solar spectrum may not be utilized as efficiently as expected by extending the absorption spectrum of the photocatalytic material to visible light range with decreased band gaps.

  15. Low Band Gap Coplanar Conjugated Molecules Featuring Dynamic Intramolecular Lewis Acid-Base Coordination.

    PubMed

    Zhu, Congzhi; Guo, Zi-Hao; Mu, Anthony U; Liu, Yi; Wheeler, Steven E; Fang, Lei

    2016-05-20

    Ladder-type conjugated molecules with a low band gap and low LUMO level were synthesized through an N-directed borylation reaction of pyrazine-derived donor-acceptor-donor precursors. The intramolecular boron-nitrogen coordination bonds played a key role in rendering the rigid and coplanar conformation of these molecules and their corresponding electronic structures. Experimental investigation and theoretical simulation revealed the dynamic nature of such coordination, which allowed for active manipulation of the optical properties of these molecules by using competing Lewis basic solvents. PMID:27096728

  16. The properties of photoconductivity of the Ila-type diamond related to the band gap structure

    NASA Astrophysics Data System (ADS)

    Altukhov, A. A.; Feshchenko, V. S.; Shepelev, V. A.; Popov, A. V.

    2016-08-01

    We investigate the properties of the photosensitivity spectra of the UV photodetectors based on natural diamond. The effect of the structural defects associated with nitrogen impurities to the photosensitivity is analyzed. We confirm that the polychrome light bias application enhances the photosensitivity of these detectors in the spectral range 240-340 nm due to the quasi-two-photon absorption which originates due to the complicated structure of the band gap impurity states of a natural diamond. The possibility to influence the photosensitivity spectra in the λ<220 nm spectral range of these detectors by the polychrome light bias application is revealed.

  17. Depth-resolved band gap in Cu(In,Ga)(S,Se)2 thin films

    SciTech Connect

    Bar, M.; Nishiwaki, S.; Weinhardt, L.; Pookpanratana, S.; Fuchs, O.; Blum, M.; Yang, W.; Denlinger, J. D.; Shafarman, W.; Heske, C.

    2008-06-24

    The surface composition of Cu(In,Ga)(S,Se)2 (?CIGSSe?) thin films intrinsically deviates from the corresponding bulk composition, which also modifies the electronic structure and thus the optical properties.We have used a combination of photon and electron spectroscopies with different information depths to gain depth-resolved information on the band gap energy (Eg) in CIG(S)Se thin films. We find an increasing Eg with decreasing information depth, indicating the formation of a surface region with significantly higher Eg. This Eg-widened surface region extends further into the bulk of the sulfur-free CIGSe thin film compared to the CIGSSe thin film.

  18. Vanishing Electronic Energy Loss of Very Slow Light Ions in Insulators with Large Band Gaps

    SciTech Connect

    Markin, S. N.; Primetzhofer, D.; Bauer, P.

    2009-09-11

    Electronic energy loss of light ions in nanometer films of materials with large band gaps has been studied for very low velocities. For LiF, a threshold velocity is observed at 0.1 a.u. (250 eV/u), below which the ions move without transferring energy to the electronic system. For KCl, a lower (extrapolated) threshold velocity is found, identical for H and He ions. For SiO{sub 2}, no clear velocity threshold is observed for He particles. For protons and deuterons, electronic stopping is found to perfectly fulfill velocity scaling, as expected for binary ion-electron interaction.

  19. Analysis of plasma-magnetic photonic crystal with a tunable band gap

    SciTech Connect

    Mehdian, H.; Mohammadzahery, Z.; Hasanbeigi, A.

    2013-04-15

    In this paper, electromagnetic wave propagation through the one-dimensional plasma-magnetic photonic crystal in the presence of external magnetic field has been analyzed. The dispersion relation, transmission and reflection coefficients have been obtained by using the transfer matrix method. It is investigated how photonic band gap of photonic crystals will be tuned when both dielectric function {epsilon} and magnetic permeability {mu} of the constitutive materials, depend on applied magnetic field. This is shown by one dimensional photonic crystals consisting of plasma and ferrite material layers stacked alternately.

  20. A Large-Area Transferable Wide Band Gap 2D Silicon Dioxide Layer.

    PubMed

    Büchner, Christin; Wang, Zhu-Jun; Burson, Kristen M; Willinger, Marc-Georg; Heyde, Markus; Schlögl, Robert; Freund, Hans-Joachim

    2016-08-23

    An atomically smooth silica bilayer is transferred from the growth substrate to a new support via mechanical exfoliation at millimeter scale. The atomic structure and morphology are maintained perfectly throughout the process. A simple heating treatment results in complete removal of the transfer medium. Low-energy electron diffraction, Auger electron spectroscopy, scanning tunneling microscopy, and environmental scanning electron microscopy show the success of the transfer steps. Excellent chemical and thermal stability result from the absence of dangling bonds in the film structure. By adding this wide band gap oxide to the toolbox of 2D materials, possibilities for van der Waals heterostructures will be broadened significantly. PMID:27421042

  1. Anomalous behavior of group velocity and index of refraction in a defect photonic band gap structure

    NASA Astrophysics Data System (ADS)

    Srivastava, Sanjeev K.; Pandey, G. N.; Ojha, S. P.

    2008-02-01

    In the present paper, we have made an analysis to observe the effect of introduction of defect on dispersion relation, group velocity, and effective group index in a conventional photonic band gap (PBG) structure. The study shows that inside the PBG materials group velocity and effective group index becomes negative in both types (conventional as well as defect PBG structure) of structure at a certain range of frequencies. Also, near the edges of the bands it attains very high values of index of refraction. A defect PBG structure gives a very unique feature that group velocity becomes exactly zero at a particular value of frequency and also becomes several hundred times greater than the velocity of light which is not attainable with the conventional PBG structure. Defect PBG structures with such peculiar characteristics are seen in lasing without inversion, in construction of perfect lens, in trapping of photon and other optical devices.

  2. Observation of wakefields in a beam-driven photonic band gap accelerating structure.

    SciTech Connect

    Conde, M.; Yusof, Z.; Power, J. G.; Jing, C.; Gao, F.; Antipov, S.; Xu, P.; Zheng, S.; Chen, H.; Tang, C.; Gai, W.; High Energy Physics; Euclid Techlabs LLC; Tsinghua Univ.

    2009-12-01

    Wakefield excitation has been experimentally studied in a three-cell X-band standing wave photonic band gap (PBG) accelerating structure. Major monopole (TM{sub 01}- and TM{sub 02}-like) and dipole (TM{sub 11}- and TM{sub 12}-like) modes were identified and characterized by precisely controlling the position of beam injection. The quality factor Q of the dipole modes was measured to be {approx}10 times smaller than that of the accelerating mode. A charge sweep, up to 80 nC, has been performed, equivalent to {approx} 30 MV/m accelerating field on axis. A variable delay low charge witness bunch following a high charge drive bunch was used to calibrate the gradient in the PBG structure by measuring its maximum energy gain and loss. Experimental results agree well with numerical simulations.

  3. Room temperature direct band gap emission characteristics of surfactant mediated grown compressively strained Ge films

    NASA Astrophysics Data System (ADS)

    Katiyar, Ajit K.; Grimm, Andreas; Bar, R.; Schmidt, Jan; Wietler, Tobias; Joerg Osten, H.; Ray, Samit K.

    2016-10-01

    Compressively strained Ge films have been grown on relaxed Si0.45Ge0.55 virtual substrates using molecular beam epitaxy in the presence of Sb as a surfactant. Structural characterization has shown that films grown in the presence of surfactant exhibit very smooth surfaces with a relatively higher strain value in comparison to those grown without any surfactant. The variation of strain with increasing Ge layer thickness was analyzed using Raman spectroscopy. The strain is found to be reduced with increasing film thickness due to the onset of island nucleation following Stranski-Krastanov growth mechanism. No phonon assisted direct band gap photoluminescence from compressively strained Ge films grown on relaxed Si0.45Ge0.55 has been achieved up to room temperature. Excitation power and temperature dependent photoluminescence have been studied in details to investigate the origin of different emission sub-bands.

  4. Band gap control in a line-defect magnonic crystal waveguide

    SciTech Connect

    Morozova, M. A. Grishin, S. V.; Sadovnikov, A. V.; Romanenko, D. V.; Sharaevskii, Yu. P.; Nikitov, S. A.

    2015-12-14

    We report on the experimental observation of the spin wave spectrum control in a line-defect magnonic crystal (MC) waveguide. We demonstrate the possibility to control the forbidden frequency band (band gap) for spin waves tuning the line-defect width. In particular, this frequency may be greater or lower than the one of 1D MC waveguide without line-defect. By means of space-resolved Brillouin light scattering technique, we study the localization of magnetization amplitude in the line-defect area. We show that the length of this localization region depends on the line-defect width. These results agree well with theoretical calculations of spin wave spectrum using the proposed model of two coupled magnonic crystal waveguides. The proposed simple geometry of MC with line-defect can be used as a logic and multiplexing block for application in the novel field of magnonic devices.

  5. Pseudomorphic GeSn/Ge(001) quantum wells: Examining indirect band gap bowing

    SciTech Connect

    Tonkikh, Alexander A.; Eisenschmidt, Christian; Schmidt, Georg; Talalaev, Vadim G.; Zakharov, Nikolay D.; Werner, Peter; Schilling, Joerg

    2013-07-15

    A study of the bandgap character of compressively strained GeSn{sub 0.060-0.091}/Ge(001) quantum wells grown by molecular beam epitaxy is reported. The built-in strain in GeSn wells leads to an increased separation between L and {Gamma} conduction band minima. The prevalent indirect interband transitions in GeSn were probed by photoluminescence spectroscopy. As a result we could simulate the L-valley bowing parameter in GeSn alloys, b{sub L} = 0.80 {+-} 0.06 eV at 10 K. From this we conclude that even compressively strained GeSn/Ge(001) alloys could become direct band gap semiconductors at the Sn-fraction higher than 17.0 at. %.

  6. Band gap states of copper phthalocyanine thin films induced by nitrogen exposure

    SciTech Connect

    Sueyoshi, Tomoki; Kakuta, Haruya; Ono, Masaki; Sakamoto, Kazuyuki; Kera, Satoshi; Ueno, Nobuo

    2010-03-01

    The impact of 1 atm N{sub 2} gas exposure on the electronic states of copper phthalocyanine thin films was investigated using ultrahigh-sensitivity ultraviolet photoelectron spectroscopy. The highest occupied molecular orbital band of the film showed a drastic reversible change in the bandwidth and band shape as well as in the energy position upon repeated cycles of N{sub 2} exposure and subsequent annealing. Furthermore, two types of gap-state densities with Gaussian and exponential distributions appeared after the exposure and disappeared due to the annealing. These changes are ascribed to a weak disorder in the molecular packing structure induced by N{sub 2} diffusion into the film.

  7. Reflectance properties of two-dimensional sonic band-gap crystals.

    PubMed

    Sanchis, L; Cervera, F; Sánchez-Dehesa, J; Sánchez-Pérez, J V; Rubio, C; Martínez-Sala, R

    2001-06-01

    An analysis of the reflectance of sonic band-gap crystals consisting of square arrays of rigid cylinders in air is presented. The standing wave formed in front of the structures is studied both experimentally and theoretically. Experiments have been performed with a mobile robotized microphone that obtains pressure maps on the plane perpendicular to the axes of the cylinders. Enhancements of the standing wave ratio (SWR) are observed in frequency regions where attenuation bands appear in zero-order transmission experiments. Also, the SWR presents oscillations that can be related to the finite dimension of the structure (Fabry-Perot effect). Both features are well described by calculations based on a double-scattering approach.

  8. Nonlinear optical response of semiconductor-nanocrystals-embedded photonic band gap structure

    SciTech Connect

    Liao, Chen; Zhang, Huichao; Tang, Luping; Zhou, Zhiqiang; Lv, Changgui; Cui, Yiping; Zhang, Jiayu

    2014-04-28

    Colloidal CdSe/ZnS core/shell nanocrystals (NCs), which were dispersed in SiO{sub 2} sol, were utilized to fabricate a SiO{sub 2}:NCs/TiO{sub 2} all-dielectric photonic band gap (PBG) structure. The third-order nonlinear refractive index (n{sub 2}) of the PBG structure was nearly triple of that of the SiO{sub 2}:NCs film due to the local field enhancement in the PBG structure. The photoinduced change in refractive index (Δn) could shift the PBG band edge, so the PBG structure would show significant transmission modification, whose transmission change was ∼17 folds of that of the SiO{sub 2}:NCs film. Under excitation of a 30 GW/cm{sup 2} femtosecond laser beam, a transmission decrease of 80% was realized.

  9. Influence of structural parameters on tunable photonic band gaps modulated by liquid crystals

    NASA Astrophysics Data System (ADS)

    Huang, Aiqin; Zheng, Jihong; Jiang, Yanmeng; Zhou, Zengjun; Tang, Pingyu; Zhuang, Songlin

    2011-10-01

    Tunable photonic crystals (PCs), which are infiltrated with nematic liquid crystals (LCs), tune photonic band gap (PBG) by rotating directors of LCs when applied with the external electrical field. Using the plane wave expansion method, we simulated the PBG structure of two-dimensional tunable PCs with a triangular lattice of circular column, square column and hexagon column, respectively. When PCs are composed of LCs and different substrate materials such as germanium (Ge) and silicon (Si), the influence of structural parameters including column shape and packing ration on PBG is discussed separately. Numerical simulations show that absolute PBG can't be found at any conditions, however large tuning range of polarized wave can be achieved by rotating directors of LCs. The simulation results provide theoretical guidance for the fabrication of field-sensitive polarizer with big tunable band range.

  10. Indirect-direct band gap transition through electric tuning in bilayer MoS{sub 2}

    SciTech Connect

    Zhang, Z. Y.; Si, M. S. Wang, Y. H.; Gao, X. P.; Sung, Dongchul; Hong, Suklyun; He, Junjie

    2014-05-07

    We investigate the electronic properties of bilayer MoS{sub 2} exposed to an external electric field by using first-principles calculations. It is found that a larger interlayer distance, referring to that by standard density functional theory (DFT) with respect to that by DFT with empirical dispersion corrections, makes indirect-direct band gap transition possible by electric control. We show that external electric field effectively manipulates the valence band contrast between the K- and Γ-valleys by forming built-in electric dipole fields, which realizes an indirect-direct transition before a semiconductor-metal transition happens. Our results provide a novel efficient access to tune the electronic properties of two-dimensional layered materials.

  11. Reflectance properties of two-dimensional sonic band-gap crystals.

    PubMed

    Sanchis, L; Cervera, F; Sánchez-Dehesa, J; Sánchez-Pérez, J V; Rubio, C; Martínez-Sala, R

    2001-06-01

    An analysis of the reflectance of sonic band-gap crystals consisting of square arrays of rigid cylinders in air is presented. The standing wave formed in front of the structures is studied both experimentally and theoretically. Experiments have been performed with a mobile robotized microphone that obtains pressure maps on the plane perpendicular to the axes of the cylinders. Enhancements of the standing wave ratio (SWR) are observed in frequency regions where attenuation bands appear in zero-order transmission experiments. Also, the SWR presents oscillations that can be related to the finite dimension of the structure (Fabry-Perot effect). Both features are well described by calculations based on a double-scattering approach. PMID:11425100

  12. Implications of the band gap problem on oxidation and hydration in acceptor-doped barium zirconate

    NASA Astrophysics Data System (ADS)

    Lindman, Anders; Erhart, Paul; Wahnström, Göran

    2015-06-01

    Charge carrier concentrations in acceptor-doped proton-conducting perovskites are to a large extent determined by the hydration and oxidation of oxygen vacancies, which introduce protons and holes, respectively. First-principles modeling of these reactions involves calculation of formation energies of charged defects, which requires an accurate description of the band gap and the position of the band edges. Since density-functional theory (DFT) with local and semilocal exchange-correlation functionals (LDA and GGA) systematically fails to predict these quantities this can have serious implications on the modeling of defect reactions. In this study we investigate how the description of band gap and band-edge positions affects the hydration and oxidation in acceptor-doped BaZrO3. First-principles calculations are performed in combination with thermodynamic modeling in order to obtain equilibrium charge carrier concentrations at different temperatures and partial pressures. Three different methods have been considered: DFT with both semilocal (PBE) and hybrid (PBE0) exchange-correlation functionals, and many-body perturbation theory within the G0W0 approximation. All three methods yield similar results for the hydration reaction, which are consistent with experimental findings. For the oxidation reaction, on the other hand, there is a qualitative difference. PBE predicts the reaction to be exothermic, while the two others predict an endothermic behavior. Results from thermodynamic modeling are compared with available experimental data, such as enthalpies, concentrations, and conductivities, and only the results obtained with PBE0 and G0W0 , with an endothermic oxidation behavior, give a satisfactory agreement with experiments.

  13. Prediction model of band gap for inorganic compounds by combination of density functional theory calculations and machine learning techniques

    NASA Astrophysics Data System (ADS)

    Lee, Joohwi; Seko, Atsuto; Shitara, Kazuki; Nakayama, Keita; Tanaka, Isao

    2016-03-01

    Machine learning techniques are applied to make prediction models of the G0W0 band gaps for 270 inorganic compounds using Kohn-Sham (KS) band gaps, cohesive energy, crystalline volume per atom, and other fundamental information of constituent elements as predictors. Ordinary least squares regression (OLSR), least absolute shrinkage and selection operator, and nonlinear support vector regression (SVR) methods are applied with two levels of predictor sets. When the KS band gap by generalized gradient approximation of Perdew-Burke-Ernzerhof (PBE) or modified Becke-Johnson (mBJ) is used as a single predictor, the OLSR model predicts the G0W0 band gap of randomly selected test data with the root-mean-square error (RMSE) of 0.59 eV. When KS band gap by PBE and mBJ methods are used together with a set of predictors representing constituent elements and compounds, the RMSE decreases significantly. The best model by SVR yields the RMSE of 0.24 eV. Band gaps estimated in this way should be useful as predictors for virtual screening of a large set of materials.

  14. A Honeycomb BeN2 Sheet with a Desirable Direct Band Gap and High Carrier Mobility.

    PubMed

    Zhang, Cunzhi; Sun, Qiang

    2016-07-21

    Using global particle-swarm optimization method, we report, for the first time, a BeN2 sheet (h-BeN2) with a graphene-like honeycomb lattice but displaying a direct band gap. Symmetry group analysis indicates that the dipole transition is allowed between the conduction band minimum and the valence band maximum. Although the direct band gap of 2.23 eV is close to that (2.14 eV) of MoS2 sheet, the h-BeN2 sheet has additional advantages: the direct band gap feature of the h-BeN2 sheet is quite insensitive to the layer stacking pattern and layer number, in contrast to the well-known direct-to-indirect band gap transition observed in TMDs and h-BN sheets. When rolled up, all the resulting h-BeN2 nanotubes have direct band gaps independent of chirality and diameter. Furthermore, the intrinsic acoustic-phonon-limited carrier mobility of the h-BeN2 sheet can reach ∼10(5) cm(2) V(-1) s(-1) for electron and ∼10(4) cm(2) V(-1) s(-1) for hole, which are higher than that of MoS2 and black phosphorus. PMID:27338078

  15. Band gap and FTIR studies for copper-zinc sol-gel glasses

    NASA Astrophysics Data System (ADS)

    Kaur, G.; Kaur, Navneet; Rawat, Mohit; Singh, K.; Kumar, Vishal

    2016-05-01

    Sol-gel technique was used for synthesis of Calcium phosphorous Borosilicate (CaO-SiO2-B2O3-P2O5-CuO-ZnO) glasses by varying composition of Copper oxide and Zinc oxide. Sol-gel route uses organic precursors which provide better homogeneity and uniform particle size compared to melt quenched glass. Four different glass stoichiometries were characterised using UV-visible spectroscopy and Fourier transforms infra-red spectroscopy (FTIR). Infra-red spectrum of transmittance of powdered glass samples is obtained by FTIR which measure the transmittance of wavelength in them and it also determines the presence of different functional group. Band gap has been obtained using UV-visible spectroscopy for all the glasses so as to study the effect of increasing ZnO content in glass composition. The change in band gap with ZnO content is indication of the change in number of non-bridging oxygen's (NBO).

  16. Synthesis, characterization and study of band gap variations of vanadium doped indium oxide nanoparticles

    NASA Astrophysics Data System (ADS)

    Parhoodeh, Saeed; Kowsari, Mohammad

    2016-10-01

    In this study, effects of vanadium doping in crystal lattice structure of indium oxide (In2O3) were investigated. Indium oxide nanoparticles with different amounts of dopant concentrations were fabricated by a facile and cost effective method. X-ray diffraction (XRD) analysis revealed the formation of cubic phase for doped and undoped samples. It was observed that the lattice parameters of doped samples were decreased respect to the pure indium oxide, but the crystallite sizes and the particles' sizes of doped samples were increased in result of substitution of vanadium in crystal lattice of In2O3. The scanning electron microscope (SEM) images of samples showed that all samples have spherical shapes, and their distribution sizes are between 10 and 70 nm. It was found that the average sizes of nanoparticles were increased linearly with the amounts of dopant concentration. A red shift was founded in the band gap of vanadium doped samples respect to pure In2O3. The maximum of the band gap shift was observed for samples with 0.025 M concentration of dopant. Based on impedance spectroscopy data, it was found that impedances of samples are increased by increasing of dopant concentration for all frequencies which were tested in this study.

  17. Improved performance of microcrystalline silicon solar cell with graded-band-gap silicon oxide buffer layer

    NASA Astrophysics Data System (ADS)

    Shi, Zhen-Liang; Ji, Yun; Yu, Wei; Yang, Yan-Bin; Cong, Ri-Dong; Chen, Ying-Juan; Li, Xiao-Wei; Fu, Guang-Sheng

    2015-07-01

    Microcrystalline silicon (μc-Si:H) solar cell with graded band gap microcrystalline silicon oxide (μc-SiOx:H) buffer layer is prepared by plasma enhanced chemical vapor deposition and exhibits improved performance compared with the cell without it. The buffer layer moderates the band gap mismatch by reducing the barrier of the p/i interface, which promotes the nucleation of the i-layer and effectively eliminates the incubation layer, and then enhances the collection efficiency of the cell in the short wavelength region of the spectrum. The p/i interface defect density also decreases from 2.2 × 1012 cm-2 to 5.0 × 1011 cm-2. This graded buffer layer allows to simplify the deposition process for the μc-Si:H solar cell application. Project supported by the Key Basic Research Project of Hebei Province, China (Grant Nos. 12963930D and 12963929D), the Natural Science Foundation of Hebei Province, China (Grant Nos. F2013201250 and E2012201059), and the Science and Technology Research Projects of the Education Department of Hebei Province, China (Grant No. ZH2012030).

  18. Correlation between surface chemistry, density, and band gap in nanocrystalline WO3 thin films.

    PubMed

    Vemuri, R S; Engelhard, M H; Ramana, C V

    2012-03-01

    Nanocrystalline WO(3) thin films were produced by sputter-deposition by varying the ratio of argon to oxygen in the reactive gas mixture during deposition. The surface chemistry, physical characteristics, and optical properties of nanocrystalline WO(3) films were evaluated using X-ray photoelectron spectroscopy (XPS), scanning electron microscopy (SEM), atomic force microscopy (AFM), X-ray reflectivity (XRR), and spectrophotometric measurements. The effect of ultramicrostructure was significant on the optical properties of WO(3) films. The XPS analyses indicate the formation of stoichiometric WO(3) with tungsten existing in fully oxidized valence state (W(6+)). However, WO(3) films grown at high oxygen concentration (>60%) in the sputtering gas mixture were over stoichiometric with excess oxygen. XRR simulations based on isotropic WO(3) film-SiO(2) interface-Si substrate modeling indicate that the density of WO(3) films is sensitive to the oxygen content in the sputtering gas. The spectral transmission of the films increased with increasing oxygen. The band gap of these films increases from 2.78 to 3.25 eV with increasing oxygen. A direct correlation between the film density and band gap in nanocrystalline WO(3) films is established on the basis of the observed results. PMID:22332637

  19. Minority carrier blocking to enhance the thermoelectric figure of merit in narrow-band-gap semiconductors

    NASA Astrophysics Data System (ADS)

    Bahk, Je-Hyeong; Shakouri, Ali

    2016-04-01

    We present detailed theoretical predictions on the enhancement of the thermoelectric figure of merit by minority carrier blocking with heterostructure barriers in bulk narrow-band-gap semiconductors. Bipolar carrier transport, which is often significant in a narrow-band-gap material, is detrimental to the thermoelectric energy conversion efficiency as it suppresses the Seebeck coefficient and increases the thermal conductivity. When the minority carriers are selectively prevented from participating in conduction while the transport of majority carriers is relatively unaffected by one-sided heterobarriers, the thermoelectric figure of merit can be drastically enhanced. Thermoelectric transport properties such as Seebeck coefficient, electrical conductivity, and electronic thermal conductivity including the bipolar term are calculated with and without the barriers based on the near-equilibrium Boltzmann transport equations under the relaxation time approximation to investigate the effects of minority carrier barriers on the thermoelectric figure of merit. For this, we provide details of carrier transport modeling and fitting results of experimental data for three important material systems, B i2T e3 -based alloys, M g2S i1 -xS nx , and S i1 -xG ex , that represent, respectively, near-room-temperature (300 K-500 K), midtemperature (600 K-900 K), and high-temperature (>1000 K ) applications. Theoretical maximum enhancement of thermoelectric figure of merit that can be achieved by minority carrier blocking is quantified and discussed for each of these semiconductors.

  20. Transparent with wide band gap InZnO nano thin film: Preparation and characterizations

    NASA Astrophysics Data System (ADS)

    Sugumaran, Sathish; Ahmad, Mohd Noor Bin; Jamlos, Mohd Faizal; Bellan, Chandar Shekar; Pattiyappan, Sagadevan; Rajamani, Ranjithkumar; Sivaraman, Rathish Kumar

    2015-11-01

    Novel indium zinc oxide (InZnO) thin film of 100 nm thickness was prepared onto pre-cleaned glass plate by thermal evaporation technique from InZnO nanoparticles. The metal oxide (In-O and Zn-O) bond and In, Zn and O elements present in the films were confirmed by Fourier transform infrared spectroscopy and energy dispersive X-ray spectroscopy. The X-ray diffraction patterns revealed the mixed phase of cubic In2O3 and wurzite-hexagonal ZnO structure. SEM images showed smooth surface with uniform distribution of grains (201-240 nm) over the entire film surface. High transparency and low absorption obtained from optical study. The band gap energy was evaluated to be about 3.46-3.55 eV by Tauc's plot. The structure, smooth surface and high transparency with wide band gap energy lead the thermally evaporated InZnO nano thin film to be used for transparent layer in optoelectronic devices in the future.

  1. Measurements of band gap structure in diamond compressed to 370 GPa

    NASA Astrophysics Data System (ADS)

    Gamboa, Eliseo; Fletcher, Luke; Lee, Hae-Ja; Zastrau, Ulf; Gauthier, Maxence; Gericke, Dirk; Vorberger, Jan; Granados, Eduardo; Heimann, Phillip; Hastings, Jerome; Glenzer, Siegfried

    2015-06-01

    We present the first measurements of the electronic structure of dynamically compressed diamond demonstrating a widening of the band gap to pressures of up to 370 +/- 25 GPa. The 8 keV free electron laser x-ray beam from the Linac Coherently Light Source (LCLS) has been focussed onto a diamond foil compressed by two counter-propagating laser pulses to densities of up to 5.3 g/cm3 and temperatures of up to 3000 +/- 400 K. The x-ray pulse excites a collective interband transition of the valence electrons, leading to a plasmon-like loss. We find good agreement with the observed plasmon shift by including the pressure dependence of the band gap as determined from density functional theory simulations. This work was performed at the Matter at Extreme Conditions (MEC) instrument of LCLS, supported by the DOE Office of Science, Fusion Energy Science under Contract No. SF00515. This work was supported by DOE Office of Science, Fusion Energy Science under F.

  2. Optical band gap and spectroscopic study of lithium alumino silicate glass containing Y3+ ions.

    PubMed

    Shakeri, M S; Rezvani, M

    2011-09-01

    The effect of different amounts of Y2O3 dopant on lithium alumino silicate (LAS) glass has been studied in this work. Glasses having 14.8Li2O-20Al2O3-65.2SiO2 (wt%) composition accompanied with Y2O3 dopant were prepared by normal melting process. In order to calculate the absorption coefficient of samples, transmittance and reflectance spectra of polished samples were measured in the room temperature. Optical properties i.e. Fermi energy level, direct and indirect optical band gaps and Urbach energy were calculated using functionality of extinction coefficient from Fermi-Dirac distribution function, Tauc's plot and the exponential part of absorption coefficient diagram, respectively. It has been clarified that variation in mentioned optical parameters is associated with the changes in physical properties of samples i.e. density or molar mass. On the other hand, increasing of Y3+ ions in the glassy microstructure of samples provides a semiconducting character to LAS glass by reducing the direct and indirect optical band gaps of glass samples from 1.97 to 1.67 and 3.46 to 2.1 (eV), respectively. These changes could be attributed to the role of Y3+ ions as the network former in the track of SiO4 tetrahedrals.

  3. Numerical investigation of band gaps in 3D printed cantilever-in-mass metamaterials

    PubMed Central

    Qureshi, Awais; Li, Bing; Tan, K. T.

    2016-01-01

    In this research, the negative effective mass behavior of elastic/mechanical metamaterials is exhibited by a cantilever-in-mass structure as a proposed design for creating frequency stopping band gaps, based on local resonance of the internal structure. The mass-in-mass unit cell model is transformed into a cantilever-in-mass model using the Bernoulli-Euler beam theory. An analytical model of the cantilever-in-mass structure is derived and the effects of geometrical dimensions and material parameters to create frequency band gaps are examined. A two-dimensional finite element model is created to validate the analytical results, and excellent agreement is achieved. The analytical model establishes an easily tunable metamaterial design to realize wave attenuation based on locally resonant frequency. To demonstrate feasibility for 3D printing, the analytical model is employed to design and fabricate 3D printable mechanical metamaterial. A three-dimensional numerical experiment is performed using COMSOL Multiphysics to validate the wave attenuation performance. Results show that the cantilever-in-mass metamaterial is capable of mitigating stress waves at the desired resonance frequency. Our study successfully presents the use of one constituent material to create a 3D printed cantilever-in-mass metamaterial with negative effective mass density for stress wave mitigation purposes. PMID:27329828

  4. The band-gap structures and recovery rules of generalized n-component Fibonacci piezoelectric superlattices

    NASA Astrophysics Data System (ADS)

    Liu, Da; Zhang, Weiyi

    2011-04-01

    In this communication, the band-gap structures of n-CF piezoelectric superlattices have been calculated using the transfer-matrix-method, the self-similarity behavior and recovery rule have been systematically analyzed. Consistent with the rigorous mathematical proof by Hu et al. [A. Hu, Z.X. Wen, S.S. Jiang, W.T. Tong, R.W. Peng, D. Feng, Phys. Rev. B 48 (1993) 829], we find that the n-CF sequences with 2≤n≤4 are identified as quasiperiodic. The imaginary wave numbers are characterized by the self-similar spectrum, their major peaks can all be properly indexed. In addition, we find that the n=5 sequence belongs to a critical case which lies at the border between quasiperiodic and non-quasiperiodic structures. The frequency range of the self-similarity pattern approaches zero and a unique indexing of imaginary wave numbers becomes impossible. Our study offers the information on the critical 5-CF superlattice which was not available before. The classification of band-gap structures and the scaling laws around fixed points are also given.

  5. Numerical investigation of band gaps in 3D printed cantilever-in-mass metamaterials

    NASA Astrophysics Data System (ADS)

    Qureshi, Awais; Li, Bing; Tan, K. T.

    2016-06-01

    In this research, the negative effective mass behavior of elastic/mechanical metamaterials is exhibited by a cantilever-in-mass structure as a proposed design for creating frequency stopping band gaps, based on local resonance of the internal structure. The mass-in-mass unit cell model is transformed into a cantilever-in-mass model using the Bernoulli-Euler beam theory. An analytical model of the cantilever-in-mass structure is derived and the effects of geometrical dimensions and material parameters to create frequency band gaps are examined. A two-dimensional finite element model is created to validate the analytical results, and excellent agreement is achieved. The analytical model establishes an easily tunable metamaterial design to realize wave attenuation based on locally resonant frequency. To demonstrate feasibility for 3D printing, the analytical model is employed to design and fabricate 3D printable mechanical metamaterial. A three-dimensional numerical experiment is performed using COMSOL Multiphysics to validate the wave attenuation performance. Results show that the cantilever-in-mass metamaterial is capable of mitigating stress waves at the desired resonance frequency. Our study successfully presents the use of one constituent material to create a 3D printed cantilever-in-mass metamaterial with negative effective mass density for stress wave mitigation purposes.

  6. Numerical investigation of band gaps in 3D printed cantilever-in-mass metamaterials.

    PubMed

    Qureshi, Awais; Li, Bing; Tan, K T

    2016-01-01

    In this research, the negative effective mass behavior of elastic/mechanical metamaterials is exhibited by a cantilever-in-mass structure as a proposed design for creating frequency stopping band gaps, based on local resonance of the internal structure. The mass-in-mass unit cell model is transformed into a cantilever-in-mass model using the Bernoulli-Euler beam theory. An analytical model of the cantilever-in-mass structure is derived and the effects of geometrical dimensions and material parameters to create frequency band gaps are examined. A two-dimensional finite element model is created to validate the analytical results, and excellent agreement is achieved. The analytical model establishes an easily tunable metamaterial design to realize wave attenuation based on locally resonant frequency. To demonstrate feasibility for 3D printing, the analytical model is employed to design and fabricate 3D printable mechanical metamaterial. A three-dimensional numerical experiment is performed using COMSOL Multiphysics to validate the wave attenuation performance. Results show that the cantilever-in-mass metamaterial is capable of mitigating stress waves at the desired resonance frequency. Our study successfully presents the use of one constituent material to create a 3D printed cantilever-in-mass metamaterial with negative effective mass density for stress wave mitigation purposes. PMID:27329828

  7. Growth of semiconducting single-wall carbon nanotubes with a narrow band-gap distribution.

    PubMed

    Zhang, Feng; Hou, Peng-Xiang; Liu, Chang; Wang, Bing-Wei; Jiang, Hua; Chen, Mao-Lin; Sun, Dong-Ming; Li, Jin-Cheng; Cong, Hong-Tao; Kauppinen, Esko I; Cheng, Hui-Ming

    2016-01-01

    The growth of high-quality semiconducting single-wall carbon nanotubes with a narrow band-gap distribution is crucial for the fabrication of high-performance electronic devices. However, the single-wall carbon nanotubes grown from traditional metal catalysts usually have diversified structures and properties. Here we design and prepare an acorn-like, partially carbon-coated cobalt nanoparticle catalyst with a uniform size and structure by the thermal reduction of a [Co(CN)6](3-) precursor adsorbed on a self-assembled block copolymer nanodomain. The inner cobalt nanoparticle functions as active catalytic phase for carbon nanotube growth, whereas the outer carbon layer prevents the aggregation of cobalt nanoparticles and ensures a perpendicular growth mode. The grown single-wall carbon nanotubes have a very narrow diameter distribution centred at 1.7 nm and a high semiconducting content of >95%. These semiconducting single-wall carbon nanotubes have a very small band-gap difference of ∼0.08 eV and show excellent thin-film transistor performance.

  8. Periodic dielectric structure for production of photonic band gap and devices incorporating the same

    DOEpatents

    Ho, Kai-Ming; Chan, Che-Ting; Soukoulis, Costas

    1994-08-02

    A periodic dielectric structure which is capable of producing a photonic band gap and which is capable of practical construction. The periodic structure is formed of a plurality of layers, each layer being formed of a plurality of rods separated by a given spacing. The material of the rods contrasts with the material between the rods to have a refractive index contrast of at least two. The rods in each layer are arranged with their axes parallel and at a given spacing. Adjacent layers are rotated by 90.degree., such that the axes of the rods in any given layer are perpendicular to the axes in its neighbor. Alternating layers (that is, successive layers of rods having their axes parallel such as the first and third layers) are offset such that the rods of one are about at the midpoint between the rods of the other. A four-layer periocity is thus produced, and successive layers are stacked to form a three-dimensional structure which exhibits a photonic band gap. By virtue of forming the device in layers of elongate members, it is found that the device is susceptible of practical construction.

  9. Optical Properties of Neutral and Charged Low Band Gap Alternating Copolyfluorenes: TD-DFT Investigation

    NASA Astrophysics Data System (ADS)

    Ding, Yong; Zhao, Jun-feng; Wang, Xiang-si; Liu, Sha-sha; Ma, Feng-cai

    2009-08-01

    Electronic structure and optical properties of neutral and charged low band gap alternating copolyfluorenes (Green 1, which is based on alternating repeating units consisting of alkyl-substituted fluorene and a thiophene-[1,2,5]thiadiazolo-[3,4]quinoxaline-thiophene (T-TDQ-T) unit were investigated theoretically with time-dependent density functional theory (TD-DFT) method, and their excited state properties were further analyzed with 2D site and 3D cube representations. For neutral Green 1, the band gap, binding energy, exciton binding energy, and nuclear relaxation energy were obtained. The transition dipole moments of neutral and charged Green 1 are compared using 3D transition density, which reveals the orientation and strength of transition dipole moments. The charge redistribution of neutral and charged Green 1 upon excitation are displayed and compared with 3D charge difference density. The electron-hole coherences of neutral and charged Green 1 upon excitation are investigated with 2D site representation (transition density matrix). The excited state properties of neutral Green 1 calculated with TD-DFT method are compared with that calculated with ZINDO method, which reveals the importance of electron-electron interaction (in TD-DFT) in the excited state properties.

  10. Band Gap Engineering with Ultralarge Biaxial Strains in Suspended Monolayer MoS2.

    PubMed

    Lloyd, David; Liu, Xinghui; Christopher, Jason W; Cantley, Lauren; Wadehra, Anubhav; Kim, Brian L; Goldberg, Bennett B; Swan, Anna K; Bunch, J Scott

    2016-09-14

    We demonstrate the continuous and reversible tuning of the optical band gap of suspended monolayer MoS2 membranes by as much as 500 meV by applying very large biaxial strains. By using chemical vapor deposition (CVD) to grow crystals that are highly impermeable to gas, we are able to apply a pressure difference across suspended membranes to induce biaxial strains. We observe the effect of strain on the energy and intensity of the peaks in the photoluminescence (PL) spectrum and find a linear tuning rate of the optical band gap of 99 meV/%. This method is then used to study the PL spectra of bilayer and trilayer devices under strain and to find the shift rates and Grüneisen parameters of two Raman modes in monolayer MoS2. Finally, we use this result to show that we can apply biaxial strains as large as 5.6% across micron-sized areas and report evidence for the strain tuning of higher level optical transitions.

  11. Band gap and refractive index tunability in thallium based layered mixed crystals

    SciTech Connect

    Gasanly, N. M.

    2015-07-21

    Compositional variation of the band gap energy and refractive index of TlMeX{sub 2}-type (Me = Ga or In and X = S or Se) layered mixed crystals have been studied by the transmission and reflection measurements in the wavelength range of 400–1100 nm. The analysis of absorption data of TlGa{sub 1-x}In{sub x}Se{sub 2}, TlGa(S{sub 1−x}Se{sub x}){sub 2}, TlGa{sub 1−x}In{sub x}S{sub 2}, and TlIn(Se{sub 1−x}S{sub x}){sub 2} mixed crystals revealed the presence of both optical indirect and direct transitions. It was found that the energy band gaps of mixed crystals decrease at the replacing of gallium atoms by indium and of sulfur atoms by selenium ones. Through the similar replacing of atoms (smaller atoms by larger ones) in the studied mixed crystals, the refractive index shows the quite opposite behavior.

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

    SciTech Connect

    Li, Jianwei Zhao, Xinsheng; Liu, Xinjuan; Zheng, Xuejun; Yang, Xuexian; Zhu, Zhe

    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.

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

    PubMed

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

    2015-09-01

    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.

  14. Band gap engineering in finite elongated graphene nanoribbon heterojunctions: Tight-binding model

    SciTech Connect

    Tayo, Benjamin O.

    2015-08-15

    A simple model based on the divide and conquer rule and tight-binding (TB) approximation is employed for studying the role of finite size effect on the electronic properties of elongated graphene nanoribbon (GNR) heterojunctions. In our model, the GNR heterojunction is divided into three parts: a left (L) part, middle (M) part, and right (R) part. The left part is a GNR of width W{sub L}, the middle part is a GNR of width W{sub M}, and the right part is a GNR of width W{sub R}. We assume that the left and right parts of the GNR heterojunction interact with the middle part only. Under this approximation, the Hamiltonian of the system can be expressed as a block tridiagonal matrix. The matrix elements of the tridiagonal matrix are computed using real space nearest neighbor orthogonal TB approximation. The electronic structure of the GNR heterojunction is analyzed by computing the density of states. We demonstrate that for heterojunctions for which W{sub L} = W{sub R}, the band gap of the system can be tuned continuously by varying the length of the middle part, thus providing a new approach to band gap engineering in GNRs. Our TB results were compared with calculations employing divide and conquer rule in combination with density functional theory (DFT) and were found to agree nicely.

  15. Locally resonant band gaps in periodic beam lattices by tuning connectivity

    NASA Astrophysics Data System (ADS)

    Wang, Pai; Casadei, Filippo; Kang, Sung Hoon; Bertoldi, Katia

    2015-01-01

    Lattice structures have long fascinated physicists and engineers not only because of their outstanding functionalities, but also for their ability to control the propagation of elastic waves. While the study of the relation between the connectivity of these systems and their static properties has a long history that goes back to Maxwell, rules that connect the dynamic response to the network topology have not been established. Here, we demonstrate that by tuning the average connectivity of a beam network (z ¯), locally resonant band gaps can be generated in the structures without embedding additional resonating units. In particular, a critical threshold for z ¯ is identified, far from which the band gap size is purely dictated by the global lattice topology. By contrast, near this critical value, the detailed local geometry of the lattice also has strong effects. Moreover, in stark contrast to the static case, we find that the nature of the joints is irrelevant to the dynamic response of the lattices. Our results not only shed new light on the rich dynamic properties of periodic lattices, but also outline a new strategy to manipulate mechanical waves in elastic systems.

  16. Growth of semiconducting single-wall carbon nanotubes with a narrow band-gap distribution

    PubMed Central

    Zhang, Feng; Hou, Peng-Xiang; Liu, Chang; Wang, Bing-Wei; Jiang, Hua; Chen, Mao-Lin; Sun, Dong-Ming; Li, Jin-Cheng; Cong, Hong-Tao; Kauppinen, Esko I.; Cheng, Hui-Ming

    2016-01-01

    The growth of high-quality semiconducting single-wall carbon nanotubes with a narrow band-gap distribution is crucial for the fabrication of high-performance electronic devices. However, the single-wall carbon nanotubes grown from traditional metal catalysts usually have diversified structures and properties. Here we design and prepare an acorn-like, partially carbon-coated cobalt nanoparticle catalyst with a uniform size and structure by the thermal reduction of a [Co(CN)6]3− precursor adsorbed on a self-assembled block copolymer nanodomain. The inner cobalt nanoparticle functions as active catalytic phase for carbon nanotube growth, whereas the outer carbon layer prevents the aggregation of cobalt nanoparticles and ensures a perpendicular growth mode. The grown single-wall carbon nanotubes have a very narrow diameter distribution centred at 1.7 nm and a high semiconducting content of >95%. These semiconducting single-wall carbon nanotubes have a very small band-gap difference of ∼0.08 eV and show excellent thin-film transistor performance. PMID:27025784

  17. Band Gap Engineering with Ultralarge Biaxial Strains in Suspended Monolayer MoS2.

    PubMed

    Lloyd, David; Liu, Xinghui; Christopher, Jason W; Cantley, Lauren; Wadehra, Anubhav; Kim, Brian L; Goldberg, Bennett B; Swan, Anna K; Bunch, J Scott

    2016-09-14

    We demonstrate the continuous and reversible tuning of the optical band gap of suspended monolayer MoS2 membranes by as much as 500 meV by applying very large biaxial strains. By using chemical vapor deposition (CVD) to grow crystals that are highly impermeable to gas, we are able to apply a pressure difference across suspended membranes to induce biaxial strains. We observe the effect of strain on the energy and intensity of the peaks in the photoluminescence (PL) spectrum and find a linear tuning rate of the optical band gap of 99 meV/%. This method is then used to study the PL spectra of bilayer and trilayer devices under strain and to find the shift rates and Grüneisen parameters of two Raman modes in monolayer MoS2. Finally, we use this result to show that we can apply biaxial strains as large as 5.6% across micron-sized areas and report evidence for the strain tuning of higher level optical transitions. PMID:27509768

  18. All-optical dynamical Casimir effect in a three-dimensional terahertz photonic band gap

    NASA Astrophysics Data System (ADS)

    Hagenmüller, David

    2016-06-01

    We identify an architecture for the observation of all-optical dynamical Casimir effect in realistic experimental conditions. We suggest that by integrating quantum wells in a three-dimensional (3D) photonic band-gap material made out of large-scale (˜200 -μ m ) germanium logs, it is possible to achieve ultrastrong light-matter coupling at terahertz frequencies for the cyclotron transition of a two-dimensional electron gas interacting with long-lived optical modes, in which vacuum Rabi splitting is comparable to the Landau level spacing. When a short, intense electromagnetic transient of duration ˜250 fs and carrying a peak magnetic field ˜5 T is applied to the structure, the cyclotron transition can be suddenly tuned on resonance with a desired photon mode, switching on the light-matter interaction and leading to a Casimir radiation emitted parallel to the quantum well plane. The radiation spectrum consists of sharp peaks with frequencies coinciding with engineered optical modes within the 3D photonic band gap, and its characteristics are extremely robust to the nonradiative damping which can be large in our system. Furthermore, the absence of continuum with associated low-energy excitations for both electromagnetic and electronic quantum states can prevent the rapid absorption of the photon flux which is likely to occur in other proposals for all-optical dynamical Casimir effect.

  19. Optical band gap and spectroscopic study of lithium alumino silicate glass containing Y 3+ ions

    NASA Astrophysics Data System (ADS)

    Shakeri, M. S.; Rezvani, M.

    2011-09-01

    The effect of different amounts of Y 2O 3 dopant on lithium alumino silicate (LAS) glass has been studied in this work. Glasses having 14.8Li 2O-20Al 2O 3-65.2SiO 2 (wt%) composition accompanied with Y 2O 3 dopant were prepared by normal melting process. In order to calculate the absorption coefficient of samples, transmittance and reflectance spectra of polished samples were measured in the room temperature. Optical properties i.e. Fermi energy level, direct and indirect optical band gaps and Urbach energy were calculated using functionality of extinction coefficient from Fermi-Dirac distribution function, Tauc's plot and the exponential part of absorption coefficient diagram, respectively. It has been clarified that variation in mentioned optical parameters is associated with the changes in physical properties of samples i.e. density or molar mass. On the other hand, increasing of Y 3+ ions in the glassy microstructure of samples provides a semiconducting character to LAS glass by reducing the direct and indirect optical band gaps of glass samples from 1.97 to 1.67 and 3.46 to 2.1 (eV), respectively. These changes could be attributed to the role of Y 3+ ions as the network former in the track of SiO 4 tetrahedrals.

  20. Optical band gap and spectroscopic study of lithium alumino silicate glass containing Y3+ ions.

    PubMed

    Shakeri, M S; Rezvani, M

    2011-09-01

    The effect of different amounts of Y2O3 dopant on lithium alumino silicate (LAS) glass has been studied in this work. Glasses having 14.8Li2O-20Al2O3-65.2SiO2 (wt%) composition accompanied with Y2O3 dopant were prepared by normal melting process. In order to calculate the absorption coefficient of samples, transmittance and reflectance spectra of polished samples were measured in the room temperature. Optical properties i.e. Fermi energy level, direct and indirect optical band gaps and Urbach energy were calculated using functionality of extinction coefficient from Fermi-Dirac distribution function, Tauc's plot and the exponential part of absorption coefficient diagram, respectively. It has been clarified that variation in mentioned optical parameters is associated with the changes in physical properties of samples i.e. density or molar mass. On the other hand, increasing of Y3+ ions in the glassy microstructure of samples provides a semiconducting character to LAS glass by reducing the direct and indirect optical band gaps of glass samples from 1.97 to 1.67 and 3.46 to 2.1 (eV), respectively. These changes could be attributed to the role of Y3+ ions as the network former in the track of SiO4 tetrahedrals. PMID:21689980

  1. Tunable Lattice Constant and Band Gap of Single- and Few-Layer ZnO.

    PubMed

    Lee, Junseok; Sorescu, Dan C; Deng, Xingyi

    2016-04-01

    Single and few-layer ZnO(0001) (ZnO(nL), n = 1-4) grown on Au(111) have been characterized via scanning tunneling microscopy (STM), scanning tunneling spectroscopy (STS), and density functional theory (DFT) calculations. We find that the in-plane lattice constants of the ZnO(nL, n ≤ 3) are expanded compared to that of the bulk wurtzite ZnO(0001). The lattice constant reaches a maximum expansion of 3% in the ZnO(2L) and decreases to the bulk wurtzite ZnO value in the ZnO(4L). The band gap decreases monotonically with increasing number of ZnO layers from 4.48 eV (ZnO(1L)) to 3.42 eV (ZnO(4L)). These results suggest that a transition from a planar to the bulk-like ZnO structure occurs around the thickness of ZnO(4L). The work also demonstrates that the lattice constant and the band gap in ultrathin ZnO can be tuned by controlling the number of layers, providing a basis for further investigation of this material. PMID:27003692

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

    PubMed

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

    2015-09-01

    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. PMID:26226296

  3. Pressure-Dependent Polymorphism and Band-Gap Tuning of Methylammonium Lead Iodide Perovskite.

    PubMed

    Jiang, Shaojie; Fang, Yanan; Li, Ruipeng; Xiao, Hai; Crowley, Jason; Wang, Chenyu; White, Timothy J; Goddard, William A; Wang, Zhongwu; Baikie, Tom; Fang, Jiye

    2016-05-23

    We report the pressure-induced crystallographic transitions and optical behavior of MAPbI3 (MA=methylammonium) using in situ synchrotron X-ray diffraction and laser-excited photoluminescence spectroscopy, supported by density functional theory (DFT) calculations using the hybrid functional B3PW91 with spin-orbit coupling. The tetragonal polymorph determined at ambient pressure transforms to a ReO3 -type cubic phase at 0.3 GPa. Upon continuous compression to 2.7 GPa this cubic polymorph converts into a putative orthorhombic structure. Beyond 4.7 GPa it separates into crystalline and amorphous fractions. During decompression, this phase-mixed material undergoes distinct restoration pathways depending on the peak pressure. In situ pressure photoluminescence investigation suggests a reduction in band gap with increasing pressure up to ≈0.3 GPa and then an increase in band gap up to a pressure of 2.7 GPa, in excellent agreement with our DFT calculation prediction. PMID:27101324

  4. Pentamodal property and acoustic band gaps of pentamode metamaterials with different cross-section shapes

    NASA Astrophysics Data System (ADS)

    Huang, Yan; Lu, Xuegang; Liang, Gongying; Xu, Zhuo

    2016-03-01

    Pentamodal property and acoustic band gaps of pentamode metamaterials with different cross-section shapes, including regular triangle, square, pentagon, hexagon and circle, have been comparatively studied by finite-element method. Results show that for the varying diameters of circumcircles in thick and thin ends of unit (D and d), the ratio of bulk modulus to shear modulus (B / G) and bandgaps of these five structures perform similar changing tendency. With the increasing d, B / G decreases and the single-mode bandgap moves toward high-frequency direction with the decreasing normalized bandwidth (Δω /ωg). With the increasing D, B / G keeps around the respective average value, and the single-mode bandgap firstly moves to high-frequency then to low-frequency direction with the firstly increasing and then decreasing Δω /ωg. Complete bandgap appears as D reaching to critical value for each given d, then moves to high-frequency direction. For same parameters the triangle case has highest B / G and acoustic band gaps with lower frequency and broader bandwidth.

  5. Correlation between surface chemistry, density and band gap in nanocrystalline WO3 thin films

    SciTech Connect

    Vemuri, Venkata Rama Ses; Engelhard, Mark H.; Ramana, C.V.

    2012-03-01

    Nanocrystalline WO3 thin films were produced by sputter-deposition by varying the ratio of argon to oxygen in the reactive gas mixture during deposition. The surface chemistry, physical characteristics, and optical properties of nanocrystalline WO3 films were evaluated using X-ray photoelectron spectroscopy (XPS), scanning electron microscopy (SEM), atomic force microscopy (AFM), X-ray reflectivity (XRR), and spectrophotometric measurements. The effect of ultra-microstructure was significant on the optical properties of WO3 films. The XPS analyses indicate the formation of stoichiometric WO3 with tungsten existing in fully oxidized valence state (W6+). However, WO3 films grown at high oxygen concentration (>60%) in the sputtering gas mixture were over stoichiometric with excess oxygen. XRR simulations, which are based on isotropic WO3 film - SiO2 interface - Si substrate model, indicate that the density of WO3 films is sensitive to the oxygen content in the sputtering gas. The spectral transmission of the films increased with the increasing oxygen. The band gap of these films increases from 2.78 eV to 3.25 eV with increasing oxygen. A direct correlation between the film-density and band gap in nanocrystalline WO3 films is established based on the observed results.

  6. Accurate prediction of band gaps and optical properties of HfO2

    NASA Astrophysics Data System (ADS)

    Ondračka, Pavel; Holec, David; Nečas, David; Zajíčková, Lenka

    2016-10-01

    We report on optical properties of various polymorphs of hafnia predicted within the framework of density functional theory. The full potential linearised augmented plane wave method was employed together with the Tran-Blaha modified Becke-Johnson potential (TB-mBJ) for exchange and local density approximation for correlation. Unit cells of monoclinic, cubic and tetragonal crystalline, and a simulated annealing-based model of amorphous hafnia were fully relaxed with respect to internal positions and lattice parameters. Electronic structures and band gaps for monoclinic, cubic, tetragonal and amorphous hafnia were calculated using three different TB-mBJ parametrisations and the results were critically compared with the available experimental and theoretical reports. Conceptual differences between a straightforward comparison of experimental measurements to a calculated band gap on the one hand and to a whole electronic structure (density of electronic states) on the other hand, were pointed out, suggesting the latter should be used whenever possible. Finally, dielectric functions were calculated at two levels, using the random phase approximation without local field effects and with a more accurate Bethe-Salpether equation (BSE) to account for excitonic effects. We conclude that a satisfactory agreement with experimental data for HfO2 was obtained only in the latter case.

  7. Tuning the band gap of silicene by functionalisation with naphthyl and anthracyl groups.

    PubMed

    Brennan, Mathew D; Morishita, Tetsuya; Spencer, Michelle J S

    2016-03-21

    Silicene is a relatively new material consisting of a two-dimensional sheet of silicon atoms. Functionalisation of silicene with different chemical groups has been suggested as a way to tune its electronic properties. In this work, density functional theory calculations and ab initio molecular dynamics simulations are used to examine the effects of functionalisation with naphthyl or anthracyl groups, which are two examples of small polycyclic aromatic hydrocarbons (PAHs). Different attachment positions on the naphthyl and anthracyl groups were compared, as well as different thicknesses of the silicene nanosheet. It was found that the carbon attachment position farthest from the bond fusing the aromatic rings gave the more stable structures for both functional groups. All structures showed direct band gaps, with tuning of the band gap being achievable by increasing the length of the PAH or the thickness of the silicene. Hence, modifying the functional group or thickness of the silicene can both be used to alter the electronic properties of silicene making it a highly promising material for use in future electronic devices and sensors.

  8. Self-induced transparency solitary waves in a doped nonlinear photonic band gap material

    NASA Astrophysics Data System (ADS)

    Aközbek, Neşet; John, Sajeev

    1998-09-01

    We derive the properties of self-induced transparency (SIT) solitary waves in a one-dimensional periodic structure doped uniformly with resonance two-level atoms. In our model, the electromagnetic field is treated classically and the dopant atoms are described quantum mechanically. The resulting solitary waves take the form of ultrashort (picosecond) laser pulses which propagate near the band edge of the nonlinear photonic band gap (PBG) material doped with rare-earth atoms such as erbium. Solitary wave formation involves the combined effects of group velocity dispersion (GVD), nonresonant Kerr nonlinearity, and resonant interaction with dopant atoms. We derive the general Maxwell-Bloch equations for a nonlinear PBG system and then demonstrate the existence of elementary solitary wave solutions for frequencies far outside the gap where GVD effects are negligible and for frequencies near the photonic band edge where GVD effects are crucial. We find two distinct new types of propagating SIT solitary wave pulses. Far from Bragg resonance, we recapture the usual McCall-Hahn soliton with hyperbolic secant profile when the nonlinear Kerr coefficient χ(3)=0. However, when the host nonresonant Kerr coefficient is nonzero, we obtain the first new type of soliton. In this case, the optical soliton envelope function deviates from the hyperbolic secant profile and pulse propagation requires nontrivial phase modulation (chirping). We derive the dependence of the solitary wave structure on the Kerr coefficient χ(3), the resonance impurity atom density, and the detuning of the average laser frequency from the atomic transition. When the laser frequency and the atomic transition frequencies are near the photonic band edge we obtain the second type of soliton. To illustrate the second type of soliton we consider two special cases. In the first case, GVD facilitates the propagation of an unchirped SIT-gap soliton moving at a velocity fixed by the material's parameters. The soliton

  9. Substantial band-gap narrowing of α-Si 3N 4 induced by heavy Al doping

    NASA Astrophysics Data System (ADS)

    Xiao, W.; Geng, W. T.

    2011-07-01

    Our first-principles study on the structural and electronic properties of Al-doped α-Si 3N 4 predict a significant band-gap narrowing, which makes this material a more efficient phosphor. Strong attraction of substitutional and interstitial Al atoms leads to the formation of stable (3+1) complexes that behave as isoelectronic traps. The near-mid-gap states of the interstitials reduce nearly half of the band-gap of α-Si 3N 4. Such a new nitride-based semiconductor could be a promising photocatalyst with high reactivity in solar irradiation or interior lighting in visible spectrum.

  10. Large anisotropic conductance and band gap fluctuations in nearly round-shape bismuth nanoparticles.

    PubMed

    Marchak, Debora; Glozman, Denis; Vinshtein, Yuri; Jarby, Sigal; Lereah, Yossi; Cheshnovsky, Ori; Selzer, Yoram

    2012-02-01

    Unlike their bulk counterpart, nanoparticles often show spontaneous fluctuations in their crystal structure at constant temperature [Iijima, S.; Ichihashi T. Phys. Rev. Lett.1985, 56, 616; Ajayan, P. M.; Marks L. D. Phys. Rev. Lett.1988, 60, 585; Ben-David, T.; Lereah, Y.; Deutscher, G.; Penisson, J. M.; Bourret, A.; Korman, R.; Cheyssac, P. Phys. Rev. Lett.1997, 78, 2585]. This phenomenon takes place whenever the net gain in the surface energy of the particles outweighs the energy cost of internal strain. The configurational space is then densely populated due to shallow free-energy barriers between structural local minima. Here we report that in the case of bismuth (Bi) nanoparticles (BiNPs), given the high anisotropy of the mass tensor of their charge carriers, structural fluctuations result in substantial dynamic changes in their electronic and conductance properties. Transmission electron microscopy is used to probe the stochastic dynamic structural fluctuations of selected BiNPs. The related fluctuations in the electronic band structure and conductance properties are studied by scanning tunneling spectroscopy and are shown to be temperature dependent. Continuous probing of the conductance of individual BiNPs reveals corresponding dynamic fluctuations (as high as 1 eV) in their apparent band gap. At 80 K, upon freezing of structural fluctuations, conductance anisotropy in BiNPs is detected as band gap variations as a function of tip position above individual particles. BiNPs offer a unique system to explore anisotropy in zero-dimension conductors as well as the dynamic nature of nanoparticles.

  11. Experimental indication for band gap widening of chalcopyrite solar cell absorbers after potassium fluoride treatment

    SciTech Connect

    Pistor, P.; Greiner, D.; Kaufmann, C. A.; Brunken, S.; Gorgoi, M.; Steigert, A.; Calvet, W.; Lauermann, I.; Klenk, R.; Unold, T.; Lux-Steiner, M.-C.

    2014-08-11

    The implementation of potassium fluoride treatments as a doping and surface modification procedure in chalcopyrite absorber preparation has recently gained much interest since it led to new record efficiencies for this kind of solar cells. In the present work, Cu(In,Ga)Se{sub 2} absorbers have been evaporated on alkali containing Mo/soda-lime glass substrates. We report on compositional and electronic changes of the Cu(In,Ga)Se{sub 2} absorber surface as a result of a post deposition treatment with KF (KF PDT). In particular, by comparing standard X-ray photoelectron spectroscopy and synchrotron-based hard X-ray photoelectron spectroscopy (HAXPES), we are able to confirm a strong Cu depletion in the absorbers after the KF PDT which is limited to the very near surface region. As a result of the Cu depletion, we find a change of the valence band structure and a shift of the valence band onset by approximately 0.4 eV to lower binding energies which is tentatively explained by a band gap widening as expected for Cu deficient compounds. The KF PDT increased the open circuit voltage by 60–70 mV compared to the untreated absorbers, while the fill factor deteriorated.

  12. Phononic band gap design in honeycomb lattice with combinations of auxetic and conventional core

    NASA Astrophysics Data System (ADS)

    Mukherjee, Sushovan; Scarpa, Fabrizio; Gopalakrishnan, S.

    2016-05-01

    We present a novel design of a honeycomb lattice geometry that uses a seamless combination of conventional and auxetic cores, i.e. elements showing positive and negative Poisson’s ratio. The design is aimed at tuning and improving the band structure of periodic cellular structures. The proposed cellular configurations show a significantly wide band gap at much lower frequencies compared to their pure counterparts, while still retaining their major dynamic features. Different topologies involving both auxetic inclusions in a conventional lattice and conversely hexagonal cellular inclusions in auxetic butterfly lattices are presented. For all these cases the impact of the varying degree of auxeticity on the band structure is evaluated. The proposed cellular designs may offer significant advantages in tuning high-frequency bandgap behaviour, which is relevant to phononics applications. The configurations shown in this paper may be made iso-volumetric and iso-weight to a given regular hexagonal topology, making possible to adapt the hybrid lattices to existing sandwich structures with fixed dimensions and weights. This work also features a comparative study of the wave speeds corresponding to different configurations vis-a vis those of a regular honeycomb to highlight the superior behaviour of the combined hybrid lattice.

  13. Theoretical study of time-resolved luminescence in semiconductors. III. Trap states in the band gap

    SciTech Connect

    Maiberg, Matthias Hölscher, Torsten; Zahedi-Azad, Setareh; Scheer, Roland

    2015-09-14

    In the third part of this series, we study the influence of trap states in the band gap of semiconductors on the time-resolved luminescence decay (TRL) after a pulsed excitation. The results based on simulations with Synopsys TCAD{sup ®} and analytical approximations are given for p-doped Cu(In,Ga)Se{sub 2} as a working example. We show that a single trap can be mostly described by two parameters which are assigned to minority carrier capture and emission. We analyze their influence on the luminescence decay and study the difference between a single trap and an energetic Gaussian trap distribution. It is found that trap states artificially increase the TRL decay and obscure the recombination dynamics. Thus, there is a demand for experimental methods which can reveal the recombination of minority carriers in a TRL experiment without trapping effect. In this regard, a variation of the device temperature, the excitation frequency, the injection level, as well as a bias illumination may be promising approaches. We study these methods, discuss advantages and disadvantages, and show experimental TRL for prove of concept. At the end, we validate our approach of simulating only band-to-band radiative recombination although photoluminescence spectra often exhibit free-to-bound radiative recombination of charge carriers.

  14. Stabilization of temperature dependence of band Gap by introducing nitrogen ion into GaInNP alloy

    SciTech Connect

    Emura, Shuichi; Nonoguchi, Shogo; Kim, Kang Min

    2013-12-04

    The photoluminescence (PL) spectra of GaInNP are observed to survey the origin of the unique behavior of the band gap caused by incorporating nitrogen ions. The temperature dependence of the PL peak position is carefully analyzed. It is found that the reduction of the temperature alteration owing to the nitrogen incorporation arises from the hybridization between the nitrogen local 3s and 3p orbitals and the conduction band. In the GaInNP and host GaInP with the indium content around 50%, which has a direct band gap slightly lower than an X-valley, the band gap shrinkage with temperature is mediated by an LA phonon at X point.

  15. First-principles study of direct and narrow band gap semiconducting β -CuGaO2

    DOE PAGESBeta

    Nguyen, Manh Cuong; Zhao, Xin; Wang, Cai-Zhuang; Ho, Kai-Ming

    2015-04-16

    Semiconducting oxides have attracted much attention due to their great stability in air or water and the abundance of oxygen. Recent success in synthesizing a metastable phase of CuGaO2 with direct narrow band gap opens up new applications of semiconducting oxides as absorber layer for photovoltaics. Using first-principles density functional theory calculations, we investigate the thermodynamic and mechanical stabilities as well as the structural and electronic properties of the β-CuGaO2 phase. Our calculations show that the β-CuGaO2 structure is dynamically and mechanically stable. The energy band gap is confirmed to be direct at the Γ point of Brillouin zone. Inmore » conclusion, the optical absorption occurs right at the band gap edge and the density of states near the valance band maximum is large, inducing an intense absorption of light as observed in experiment.« less

  16. First-principles study of direct and narrow band gap semiconducting β-CuGaO2

    NASA Astrophysics Data System (ADS)

    Nguyen, Manh Cuong; Zhao, Xin; Wang, Cai-Zhuang; Ho, Kai-Ming

    2015-04-01

    Semiconducting oxides have attracted much attention due to their great stability in air or water and the abundance of oxygen. Recent success in synthesizing a metastable phase of CuGaO2 with direct narrow band gap opens up new applications of semiconducting oxides as absorber layer for photovoltaics. Using first-principles density functional theory calculations, we investigate the thermodynamic and mechanical stabilities as well as the structural and electronic properties of the β-CuGaO2 phase. Our calculations show that the β-CuGaO2 structure is dynamically and mechanically stable. The energy band gap is confirmed to be direct at the Γ point of Brillouin zone. The optical absorption occurs right at the band gap edge and the density of states near the valance band maximum is large, inducing an intense absorption of light as observed in experiment.

  17. Preparation and properties of magneto-optical micro-cavities composed of Co thin film and dielectric multilayers

    NASA Astrophysics Data System (ADS)

    Inoue, M.; Matsumoto, K.; Arai, K. I.; Fujii, T.; Abe, M.

    1999-05-01

    Magneto-optical (MO) Kerr effect of micro-cavities composed of a Co thin film and SiO 2/SiN multilayer films was investigated theoretically and experimentally. The micro-cavity structure was found to be very effective for enhancing the MO Kerr effect: the MO Kerr rotation angle exceeding 10° at a designated wavelength of light was obtained, the value of which is more than 100 times larger than that of a Co single-layer film. The large MO Kerr effect is caused by the localization of light originating from the multilayer structure.

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

    SciTech Connect

    Kevin Jerome Sutherland

    2001-06-27

    Over the last ten years, photonic band gap (PBG) theory and technology have become an important area of research because of the numerous possible applications ranging from high-efficiency laser diodes to optical circuitry. This research concentrates on reducing the length scale in the fabrication of layered photonic band gap structures and developing procedures to improve processing consistency. Various procedures and materials have been used in the fabrication of layered PBG structures. This research focused on an economical micro transfer molding approach to create the final PBG structure. A poly dimethylsiloxane (PDMS) rubber mold was created from a silicon substrate. It was filled with epoxy and built layer-by-layer to create a 3-D epoxy structure. This structure was infiltrated with nanoparticle titania or a titania sol-gel, then fired to remove the polymer mold, leaving a monolithic ceramic inverse of the epoxy structure. The final result was a lattice of titania rolds that resembles a face-centered tetragonal structure. The original intent of this research was to miniaturize this process to a bar size small enough to create a photonic band gap for wavelengths of visible electro-magnetic radiation. The factor limiting progress was the absence of a silicon master mold of small enough dimensions. The Iowa State Microelectronics Research Center fabricated samples with periodicities of 2.5 and 1.0 microns with the existing technology, but a sample was needed on the order of 0.3 microns or less. A 0.4 micron sample was received from Sandia National Laboratory, which was made through an electron beam lithography process, but it contained several defects. The results of the work are primarily from the 2.5 and 1.0 micron samples. Most of the work focused on changing processing variables in order to optimize the infiltration procedure for the best results. Several critical parameters were identified, ranging from the ambient conditions to the specifics of the

  19. Estimation of band gap of muscovite mineral using thermoluminescence (TL) analysis

    NASA Astrophysics Data System (ADS)

    Kalita, J. M.; Wary, G.

    2016-03-01

    In this article thermoluminescence (TL) mechanism in muscovite mineral has been reported in detail. The trap spectroscopy of the mineral has been studied from the TL glow curve of X-ray irradiated sample. A stable TL peak has been observed at around 347 K in the glow curve, however after annealing the sample above 573 K an additional peak is observed at around 408 K. In the TL emission spectra an emission peak has been observed at around 447 nm at TL peak maximum temperatures. The glow curves are analyzed by Tm-Tstop analysis, peak shape method and fractional glow technique. Analyses showed that there is a trap center and a radiative recombination center at depth around 0.71 and 2.78 eV from the conduction band. These two localized centers do not affected by annealing up to 773 K. However, annealing at 573 K (or above) a new electron trap center was found to generate at depth around 1.23 eV. This significant result has been confirmed with the help of phototransfer phenomena observed under UV irradiation. Due to UV irradiation on the excited sample, the transfer of trapped charges from the deeper trap level (1.23 eV) to the shallow level (0.71 eV) has been observed. Based on the analysis a schematic band diagram of muscovite crystal has been proposed. With the help of the band model, radiative as well as non-radiative recombination mechanisms have been discussed. The band gap of the material has been estimated to be around 5.09 eV and verified.

  20. Hybrid functional band gap calculation of SnO{sub 6} containing perovskites and their derived structures

    SciTech Connect

    Lee, Hyewon; Cheong, S.W.; Kim, Bog G.

    2015-08-15

    We have studied the properties of SnO{sub 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{sub 6} containing perovskites. We also have expended the hybrid density functional calculation to the ASnO{sub 3}/A'SnO{sub 3} system with different cation orderings. We propose an empirical relationship between the tolerance factor and the band gap of SnO{sub 6} containing oxide materials based on first principles calculation. - Graphical abstract: (a) Structure of ASnO{sub 3} for orthorhombic ground state. The green ball is A (Ba, Sr, Ca) cation and the small (red) ball on edge is oxygen. SnO{sub 6} octahedrons are plotted as polyhedron. (b) Band gap of ASnO{sub 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{sub 3}/A'SnO{sub 3} superlattices with two types cation arrangement: [001] layered structure and [111] rocksalt structure, respectively. (d) B3LYP hybrid functional band gaps of ASnO{sub 3}, [001] ordered superlattices, and [111] ordered superlattices of ASnO{sub 3}/A'SnO{sub 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{sub 3} and ASnO{sub 3}/A'SnO{sub 3}. • The band gap of ASnO{sub 3} using B3LYP functional reproduces the experimental value. • We propose the linear relationship between the tolerance factor and the band gap.

  1. Novel hetero-layered materials with tunable direct band gaps by sandwiching different metal disulfides and diselenides

    PubMed Central

    Terrones, Humberto; López-Urías, Florentino; Terrones, Mauricio

    2013-01-01

    Although bulk hexagonal phases of layered semiconducting transition metal dichalcogenides (STMD) such as MoS2, WS2, WSe2 and MoSe2 exhibit indirect band gaps, a mono-layer of STMD possesses a direct band gap which could be used in the construction of novel optoelectronic devices, catalysts, sensors and valleytronic components. Unfortunately, the direct band gap only occurs for mono-layered STMD. We have found, using first principles calculations, that by alternating individual layers of different STMD (MoS2, WS2, WSe2 and MoSe2) with particular stackings, it is possible to generate direct band gap bi-layers ranging from 0.79 eV to 1.157 eV. Interestingly, in this direct band gap, electrons and holes are physically separated and localized in different layers. We foresee that the alternation of different STMD would result in the fabrication of materials with unprecedented optical and physico-chemical properties that would need further experimental and theoretical investigations. PMID:23528957

  2. First principles study of periodic size dependent band gap variation of Cu doped ZnO single-wall nanotube.

    PubMed

    Song, Dong Mei; Wang, Tong Hui; Li, Jian Chen

    2012-12-01

    In this contribution, the size dependent band gap variation of (Zn(4/6)Cu(2/6)O)(L)/(Zn(5/6)Cu(1/6)O)(L) (L is the periodic size) superlattices are investigated with the change of L. The results show that the variation tendency of band gap appears a minimum in S(4) (L = 4) which is nearly a conductor. The band gap of S(3) (L = 3) and S(5) (L = 5) also decrease obviously compared to the other three configurations. Especially, the band gap of S(3) has decreased to 2.16 eV which is in the region of narrow bandgap semiconductor. Thus, the band gap can be modulated by alloying through constructing an appropriate variation period. Our ZnCuO superlattices can absorb light in both visible and UV region. These properties make the superlattices a potential application in photocatalysis and the visible light emitter.

  3. Photonic band gaps of wurtzite GaN and AlN photonic crystals at short wavelengths

    NASA Astrophysics Data System (ADS)

    Melo, E. G.; Alayo, M. I.

    2015-04-01

    Group III-nitride materials such as GaN and AlN have attracted a great attention in researches on photonic devices that operate at short light wavelengths. The large band gaps of these materials turn them suitable for nanophotonic devices that operate in light ranges from visible to deep ultraviolet. The physical properties of wurtzite GaN and AlN such as their second and third order nonlinear susceptibilities, and their thermal and piezoelectric coefficients, also make them excellent candidates for integrate photonic devices with electronics, microelectromechanics, microfluidics and general sensing applications. Using a plane wave expansion method (PWE) the photonic band gap maps of 36 different two-dimensional photonic crystal lattices in wurtzite GaN and AlN were obtained and analyzed. The wavelength dependence and the effects of the material anisotropy on the position of the photonic band gaps are also discussed. The results show regions with slow group velocity at the edges of a complete photonic band gap in the M-K direction of the triangular lattices with circular, hexagonal, and rhombic air holes. Was also found a very interesting disposition of the photonic band gaps in the lattices composed of rhombic air holes.

  4. Novel hetero-layered materials with tunable direct band gaps by sandwiching different metal disulfides and diselenides.

    PubMed

    Terrones, Humberto; López-Urías, Florentino; Terrones, Mauricio

    2013-01-01

    Although bulk hexagonal phases of layered semiconducting transition metal dichalcogenides (STMD) such as MoS2, WS2, WSe2 and MoSe2 exhibit indirect band gaps, a mono-layer of STMD possesses a direct band gap which could be used in the construction of novel optoelectronic devices, catalysts, sensors and valleytronic components. Unfortunately, the direct band gap only occurs for mono-layered STMD. We have found, using first principles calculations, that by alternating individual layers of different STMD (MoS2, WS2, WSe2 and MoSe2) with particular stackings, it is possible to generate direct band gap bi-layers ranging from 0.79 eV to 1.157 eV. Interestingly, in this direct band gap, electrons and holes are physically separated and localized in different layers. We foresee that the alternation of different STMD would result in the fabrication of materials with unprecedented optical and physico-chemical properties that would need further experimental and theoretical investigations.

  5. The shift of optical band gap in W-doped ZnO with oxygen pressure and doping level

    SciTech Connect

    Chu, J.; Peng, X.Y.; Dasari, K.; Palai, R.; Feng, P.

    2014-06-01

    Highlights: • CVD–PLD co-deposition technique was used. • Better crystalline of the ZnO samples causes the redshift of the optical band gap. • Higher W concentration induces blueshift of the optical band gap. - Abstract: Tungsten-doped (W-doped) zinc oxide (ZnO) nanostructures were synthesized on quartz substrates by pulsed laser and hot filament chemical vapor co-deposition technique under different oxygen pressures and doping levels. We studied in detail the morphological, structural and optical properties of W-doped ZnO by SEM, XPS, Raman scattering, and optical transmission spectra. A close correlation among the oxygen pressure, morphology, W concentrations and the variation of band gaps were investigated. XPS and Raman measurements show that the sample grown under the oxygen pressure of 2.7 Pa has the maximum tungsten concentration and best crystalline structure, which induces the redshift of the optical band gap. The effect of W concentration on the change of morphology and shift of optical band gap was also studied for the samples grown under the fixed oxygen pressure of 2.7 Pa.

  6. Large magnonic band gaps and spectra evolution in three-dimensional magnonic crystals based on magnetoferritin nanoparticles

    NASA Astrophysics Data System (ADS)

    Mamica, S.; Krawczyk, M.; Sokolovskyy, M. L.; Romero-Vivas, J.

    2012-10-01

    We study magnonic crystals based on magnetoferritin nanoparticles. These nanoparticles self-assemble to form crystals of highly ordered fcc structure with a lattice constant of ten-odd nanometers. Filling the interparticle space by a ferromagnetic material should stabilize the ferromagnetic order in such a crystal at room temperature. We use the plane wave method to demonstrate that the introduction of a ferromagnetic matrix can also lead to the opening of a complete band gap, referred to as a magnonic band gap, in the spin-wave spectrum. We use a model based on a homogeneous medium with effective parameters to interpret the characteristics of the obtained spin-wave spectra in the long wave limit. We also study in detail the width of the band gap and its central frequency versus the matrix material and the lattice constant. The occurrence of a maximum width in the lattice-constant dependence is shown to be closely related to the specific behavior of the dynamic magnetization profiles of the lowest excitations in the spin-wave spectrum. On the basis of our results we determine the conditions conducive to the occurrence of a complete magnonic band gap. We also show that the crystallographic structure and the lattice constant of the crystals produced by the protein crystallization technique are almost optimized for the occurrence of a magnonic band gap.

  7. Fluorine substituted conjugated polymer of medium band gap yields 7% efficiency in polymer-fullerene solar cells.

    PubMed

    Price, Samuel C; Stuart, Andrew C; Yang, Liqiang; Zhou, Huaxing; You, Wei

    2011-03-30

    Recent research advances on conjugated polymers for photovoltaic devices have focused on creating low band gap materials, but a suitable band gap is only one of many performance criteria required for a successful conjugated polymer. This work focuses on the design of two medium band gap (~2.0 eV) copolymers for use in photovoltaic cells which are designed to possess a high hole mobility and low highest occupied molecular orbital and lowest unoccupied molecular orbital energy levels. The resulting fluorinated polymer PBnDT-FTAZ exhibits efficiencies above 7% when blended with [6,6]-phenyl C(61)-butyric acid methyl ester in a typical bulk heterojunction, and efficiencies above 6% are still maintained at an active layer thicknesses of 1 μm. PBnDT-FTAZ outperforms poly(3-hexylthiophene), the current medium band gap polymer of choice, and thus is a viable candidate for use in highly efficient tandem cells. PBnDT-FTAZ also highlights other performance criteria which contribute to high photovoltaic efficiency, besides a low band gap. PMID:21375339

  8. Spectroscopic and sub optical band gap properties of e-beam irradiated ultra-high molecular weight polyethylene

    NASA Astrophysics Data System (ADS)

    Khan, Hamna; Gahfoor, Bilal; Mehmood, Malik Sajjad; Ahmad, Manzoor; Yasin, Tariq; Ikram, Masroor

    2015-12-01

    Muller matrix spectro-polarimeter has been used to study the absorption behavior of pristine and e-beam irradiated (30, 65,100 kGy) ultra-high molecular weight polyethylene (UHMWPE) over the visible spectral range i.e. 400-800 nm. As a result, significant changes occur in the absorption behavior of irradiated samples due to radiation induced physical and chemical changes. To analyze these (radiation induced) changes in polymer matrix, Urbach edge method is employed for the calculation of optical activation energy. In addition to this, direct and indirect energy band gaps along the number of carbon atoms in C=C unsaturation have been determined by using modified Urbach formula and Tauc's equation, respectively. The results obtained during study reveal that Urbach energy decreases with radiation treatment and has a lower value for 100 kGy sample i.e. Eu=71.63 meV. The values of direct and indirect energy band gaps are also following the decreasing trend with e-beam irradiation. Moreover, indirect energy gaps are found to have lower values as compared to direct energy gaps. The number of carbon atoms in clusters (as estimated from modified Tauc's equation) has been found to vary from ∼6 to 8 for direct energy band gaps and from ∼9 to 11 for indirect energy band gaps.

  9. Design and analysis of photonic crystal micro-cavity based optical sensor platform

    NASA Astrophysics Data System (ADS)

    Goyal, Amit Kumar; Dutta, Hemant Sankar; Pal, Suchandan

    2016-04-01

    In this paper, the design of a two-dimensional photonic crystal micro-cavity based integrated-optic sensor platform is proposed. The behaviour of designed cavity is analyzed using two-dimensional Finite Difference Time Domain (FDTD) method. The structure is designed by deliberately inserting some defects in a photonic crystal waveguide structure. Proposed structure shows a quality factor (Q) of about 1e5 and the average sensitivity of 500nm/RIU in the wavelength range of 1450 - 1580 nm. Sensing technique is based on the detection of shift in upper-edge cut-off wavelength for a reference signal strength of -10 dB in accordance with the change in refractive index of analyte.

  10. SrCu2O2: A p-type conductive oxide with wide band gap

    NASA Astrophysics Data System (ADS)

    Kudo, Atsushi; Yanagi, Hiroshi; Hosono, Hideo; Kawazoe, Hiroshi

    1998-07-01

    SrCu2O2 thin films were prepared on SiO2 glass substrates by pulsed laser deposition. The film deposited in O2 atmosphere of 7×10-4 Pa at 573 K showed high optical transmission in visible and near-infrared regions. Potassium was doped at Sr site for substitutional doping. The optical band gap of the K-doped film was estimated to be ˜3.3 eV. The dc electrical conductivity of the K-doped film at 300 K was 4.8×10-2 S cm-1 and the activation energy was 0.10 eV. Positive sign of Seebeck and Hall coefficients demonstrated the p-type conduction of the film. Hole concentration and mobility at 300 K were 6.1×1017cm-3 and 0.46 cm2 V-1 s-1, respectively.

  11. Flight Reconstruction of the Mars Pathfinder Disk-Gap-Band Parachute Drag Coefficient

    NASA Technical Reports Server (NTRS)

    Desai, Prasun; Schofield, John T.; Lisano, Michael E.

    2003-01-01

    On July 4, 1997, the Mars Pathfinder (MPF) mission successfully landed on Mars. The entry, descent, and landing (EDL) scenario employed the use of a Disk-Gap-Band parachute design to decelerate the Lander. Flight reconstruction of the entry using MPF flight accelerometer data revealed that the MPF parachute decelerated faster than predicted. In the summer of 2003, the Mars Exploration Rover (MER) mission will send two Landers to the surface of Mars arriving in January 2004. The MER mission utilizes a similar EDL scenario and parachute design as that employed by MPF. As a result, characterizing the degree of underperformance of the MPF parachute system is critical for the MER EDL trajectory design. This paper provides an overview of the methodology utilized to estimate the MPF parachute drag coefficient as experienced on Mars.

  12. Observation of Wakefield Suppression in a Photonic-Band-Gap Accelerator Structure

    DOE PAGESBeta

    Simakov, Evgenya I.; Arsenyev, Sergey A.; Buechler, Cynthia E.; Edwards, Randall L.; Romero, William P.; Conde, Manoel; Ha, Gwanghui; Power, John G.; Wisniewski, Eric E.; Jing, Chunguang

    2016-02-10

    We report experimental observation of higher order mode (HOM) wakefield suppression in a room-temperature traveling-wave photonic band gap (PBG) accelerating structure at 11.700 GHz. It has been long recognized that PBG structures have potential for reducing long-range wakefields in accelerators. The first ever demonstration of acceleration in a room-temperature PBG structure was conducted in 2005. Since then, the importance of PBG accelerator research has been recognized by many institutions. However, the full experimental characterization of the wakefield spectrum and demonstration of wakefield suppression when the accelerating structure is excited by an electron beam has not been performed to date. Wemore » conducted an experiment at the Argonne Wakefield Accelerator (AWA) test facility and observed wakefields excited by a single high charge electron bunch when it passes through a PBG accelerator structure. Lastly, excellent HOM suppression properties of the PBG accelerator were demonstrated in the beam test.« less

  13. Compositional dependence of the band-gap of Ge1-x-ySixSny alloys

    NASA Astrophysics Data System (ADS)

    Wendav, Torsten; Fischer, Inga A.; Montanari, Michele; Zoellner, Marvin Hartwig; Klesse, Wolfgang; Capellini, Giovanni; von den Driesch, Nils; Oehme, Michael; Buca, Dan; Busch, Kurt; Schulze, Jörg

    2016-06-01

    The group-IV semiconductor alloy Ge1-x-ySixSny has recently attracted great interest due to its prospective potential for use in optoelectronics, electronics, and photovoltaics. Here, we investigate molecular beam epitaxy grown Ge1-x-ySixSny alloys lattice-matched to Ge with large Si and Sn concentrations of up to 42% and 10%, respectively. The samples were characterized in detail by Rutherford backscattering/channeling spectroscopy for composition and crystal quality, x-ray diffraction for strain determination, and photoluminescence spectroscopy for the assessment of band-gap energies. Moreover, the experimentally extracted material parameters were used to determine the SiSn bowing and to make predictions about the optical transition energy.

  14. Band gap narrowing in zinc oxide-based semiconductor thin films

    SciTech Connect

    Kumar, Jitendra E-mail: akrsri@gmail.com; Kumar Srivastava, Amit E-mail: akrsri@gmail.com

    2014-04-07

    A simple expression is proposed for the band gap narrowing (or shrinkage) in semiconductors using optical absorption measurements of spin coated 1 at. % Ga-doped ZnO (with additional 0–1.5 at. % zinc species) thin films as ΔE{sub BGN} = Bn{sup 1/3} [1 − (n{sub c}/n){sup 1/3}], where B is the fitting parameter, n is carrier concentration, and n{sub c} is the critical density required for shrinkage onset. Its uniqueness lies in not only describing variation of ΔE{sub BGN} correctly but also allowing deduction of n{sub c} automatically for several M-doped ZnO (M: Ga, Al, In, B, Mo) systems. The physical significance of the term [1 − (n{sub c}/n){sup 1/3}] is discussed in terms of carrier separation.

  15. A Monte Carlo simulation for bipolar resistive memory switching in large band-gap oxides

    SciTech Connect

    Hur, Ji-Hyun E-mail: jeonsh@korea.ac.kr; Lee, Dongsoo; Jeon, Sanghun E-mail: jeonsh@korea.ac.kr

    2015-11-16

    A model that describes bilayered bipolar resistive random access memory (BL-ReRAM) switching in oxide with a large band gap is presented. It is shown that, owing to the large energy barrier between the electrode and thin oxide layer, the electronic conduction is dominated by trap-assisted tunneling. The model is composed of an atomic oxygen vacancy migration model and an electronic tunneling conduction model. We also show experimentally observed three-resistance-level switching in Ru/ZrO{sub 2}/TaO{sub x} BL-ReRAM that can be explained by the two types of traps, i.e., shallow and deep traps in ZrO{sub 2}.

  16. Pushing the Gradient Limitations of Superconducting Photonic Band Gap Structure Cells

    SciTech Connect

    Simakov, Evgenya I.; Haynes, William B.; Kurennoy, Sergey S.; Shchegolkov, Dmitry; O'Hara, James F.; Olivas, Eric R.

    2012-06-07

    Superconducting photonic band gap resonators present us with unique means to place higher order mode couples in an accelerating cavity and efficiently extract HOMs. An SRF PBG resonator with round rods was successfully tested at LANL demonstrating operation at 15 MV/m. Gradient in the SRF PBG resonator was limited by magnetic quench. To increase the quench threshold in PBG resonators one must design the new geometry with lower surface magnetic fields and preserve the resonator's effectiveness for HOM suppression. The main objective of this research is to push the limits for the high-gradient operation of SRF PBG cavities. A NCRF PBG cavity technology is established. The proof-of-principle operation of SRF PBG cavities is demonstrated. SRF PBG resonators are effective for outcoupling HOMs. PBG technology can significantly reduce the size of SRF accelerators and increase brightness for future FELs.

  17. Resonant tunneling diode based on band gap engineered graphene antidot structures

    NASA Astrophysics Data System (ADS)

    Palla, Penchalaiah; Ethiraj, Anita S.; Raina, J. P.

    2016-04-01

    The present work demonstrates the operation and performance of double barrier Graphene Antidot Resonant Tunnel Diode (DBGA-RTD). Non-Equilibrium Green's Function (NEGF) frame work with tight-binding Hamiltonian and 2-D Poisson equations were solved self-consistently for device study. The interesting feature in this device is that it is an all graphene RTD with band gap engineered graphene antidot tunnel barriers. Another interesting new finding is that it shows negative differential resistance (NDR), which involves the resonant tunneling in the graphene quantum well through both the electron and hole bound states. The Graphene Antidot Lattice (GAL) barriers in this device efficiently improved the Peak to Valley Ratio to approximately 20 even at room temperature. A new fitting model is developed for the number of antidots and their corresponding effective barrier width, which will help in determining effective barrier width of any size of actual antidot geometry.

  18. Omnidirectional band gaps in quasiperiodic photonic crystals in the THz region

    NASA Astrophysics Data System (ADS)

    Araújo, C. A. A.; Vasconcelos, M. S.; Mauriz, P. W.; Albuquerque, E. L.

    2012-11-01

    In this work we calculate the emittance spectra of the electromagnetic radiation normally and obliquely incident (s- and p-polarized modes) on a one-dimensional multilayer quasiperiodic photonic structure made up by layered system of positive (SiO2) and negative (LiTaO3) refractive index materials organized in a quasiperiodic (Fibonacci-like) fashion. We model the negative refractive index material by an effective medium, whose electric permittivity ɛ(ω) is characterized by a phonon-polariton frequency dependent dielectric function, while for the magnetic permeability μ(ω) we have a Drude-like frequency-dependent function. The emittance spectra are determined by means of a well known theoretical model based on Kirchoff's second law, together with a transfer matrix formalism. Our results shows that the omnidirectional band gaps appear in the THz regime, in well defined frequency intervals independently of the electromagnetic radiation's polarized modes.

  19. Anharmonic stabilization and band gap renormalization in the perovskite CsSnI3

    NASA Astrophysics Data System (ADS)

    Patrick, Christopher E.; Jacobsen, Karsten W.; Thygesen, Kristian S.

    2015-11-01

    Amongst the X (Sn,Pb) Y3 perovskites currently under scrutiny for their photovoltaic applications, the cubic B -α phase of CsSnI3 is arguably the best characterized experimentally. Yet, according to the standard harmonic theory of phonons, this deceptively simple phase should not exist at all due to rotational instabilities of the SnI6 octahedra. Here, employing self-consistent phonon theory, we show that these soft modes are stabilized at experimental conditions through anharmonic phonon-phonon interactions between the Cs ions and their iodine cages. We further calculate the renormalization of the electronic energies due to vibrations and find an unusual opening of the band gap, estimated as 0.24 and 0.11 eV at 500 and 300 K, which we attribute to the stretching of Sn-I bonds. Our work demonstrates the important role of temperature in accurately describing these materials.

  20. Using Wannier functions to improve solid band gap predictions in density functional theory

    NASA Astrophysics Data System (ADS)

    Ma, Jie; Wang, Lin-Wang

    2016-04-01

    Enforcing a straight-line condition of the total energy upon removal/addition of fractional electrons on eigen states has been successfully applied to atoms and molecules for calculating ionization potentials and electron affinities, but fails for solids due to the extended nature of the eigen orbitals. Here we have extended the straight-line condition to the removal/addition of fractional electrons on Wannier functions constructed within the occupied/unoccupied subspaces. It removes the self-interaction energies of those Wannier functions, and yields accurate band gaps for solids compared to experiments. It does not have any adjustable parameters and the computational cost is at the DFT level. This method can also work for molecules, providing eigen energies in good agreement with experimental ionization potentials and electron affinities. Our approach can be viewed as an alternative approach of the standard LDA+U procedure.

  1. Enhanced two-photon absorption in a hollow-core photonic-band-gap fiber

    SciTech Connect

    Saha, Kasturi; Venkataraman, Vivek; Londero, Pablo; Gaeta, Alexander L.

    2011-03-15

    We show that two-photon absorption (TPA) in rubidium atoms can be greatly enhanced by the use of a hollow-core photonic-band-gap fiber. We investigate off-resonant, degenerate Doppler-free TPA on the 5S{sub 1/2{yields}}5D{sub 5/2} transition and observe 1% absorption of a pump beam with a total power of only 1 mW in the fiber. These results are verified by measuring the amount of emitted blue fluorescence and are consistent with the theoretical predictions which indicate that transit-time effects play an important role in determining the two-photon absorption cross section in a confined geometry.

  2. Controlled excitation of electromagnetic band-gap line and point defect modes at microwave frequencies

    NASA Astrophysics Data System (ADS)

    Schuster, M.; Klein, N.

    2003-03-01

    We report on the controlled excitation of line and point defect modes in a two-dimensional hexagonal electromagnetic band-gap structure made of rods of dielectric material (aluminium oxide). We compared simulation performed with a numerical field simulation software and experimental measurements at microwave frequencies with regard to coupling from external waveguides to line defects and subsequent coupling to resonant modes. We observed that for a line defect in the photonic crystal the impedance matching to a waveguide is strongly dependent on the defect width. We furthermore demonstrated that the coupling to a localized defect resonance can be strongly influenced by the variation of certain single lattice elements, affecting transmission behavior and quality factor of the resonant modes.

  3. Carbon nanotube-based electromagnetic band gap resonator for CH4 gas detection

    NASA Astrophysics Data System (ADS)

    Cismaru, Alina; Aldrigo, Martino; Radoi, Antonio; Dragoman, Mircea

    2016-03-01

    In this paper, we present the experimental results obtained in the microwave frequency range using an electromagnetic band gap (EMBG) resonator covered with carbon nanotubes (CNTs) and dedicated to CH4 gas detection. The multi-walled CNTs layer is decorated with gold nanoislands (with sizes between 2 nm and 20 nm) and deposited over the EMBG resonator. The microwave measurements of the CNT-based EMBG resonator in air (no gas) and kept for 60 min inside the chamber filled with CH4 demonstrate a shift in the resonance frequency of about 139 MHz and a phase shift of about 9.63°. A very good sensitivity of about 4.58% was obtained from scattering parameters measurements. A new device for CH4 detection was then fabricated and tested.

  4. The band gap of Cu2ZnSnSe4: Effect of order-disorder

    NASA Astrophysics Data System (ADS)

    Rey, G.; Redinger, A.; Sendler, J.; Weiss, T. P.; Thevenin, M.; Guennou, M.; El Adib, B.; Siebentritt, S.

    2014-09-01

    The order-disorder transition in kesterite Cu2ZnSnSe4 (CZTSe), an interesting material for solar cell, has been investigated by spectrophotometry, photoluminescence (PL), and Raman spectroscopy. Like Cu2ZnSnS4, CZTSe is prone to disorder by Cu-Zn exchanges depending on temperature. Absorption measurements have been used to monitor the changes in band gap energy (Eg) of solar cell grade thin films as a function of the annealing temperature. We show that ordering can increase Eg by 110 meV as compared to fully disordered material. Kinetics simulations show that Eg can be used as an order parameter and the critical temperature for the CZTSe order-disorder transition is 200 ± 20 °C. On the one hand, ordering was found to increase the correlation length of the crystal. But on the other hand, except the change in Eg, ordering did not influence the PL signal of the CZTSe.

  5. Band gap engineering of Si-Ge alloys for mid-temperature thermoelectric applications

    SciTech Connect

    Pulikkotil, J. J.; Auluck, S.

    2015-03-15

    The viability of Si-Ge alloys in thermoelectric applications lies in its high figure-of-merit, non-toxicity and earth-abundance. However, what restricts its wider acceptance is its operation temperature (above 1000 K) which is primarily due to its electronic band gap. By means of density functional theory calculations, we propose that iso-electronic Sn substitutions in Si-Ge can not only lower its operation to mid-temperature range but also deliver a high thermoelectric performance. While calculations find a near invariance in the magnitude of thermopower, empirical models indicate that the materials thermal conductivity would also reduce, thereby substantiating that Si-Ge-Sn alloys are promising mid-temperature thermoelectrics.

  6. AFM investigation and optical band gap study of chemically deposited PbS thin films

    NASA Astrophysics Data System (ADS)

    Zaman, S.; Mansoor, M.; Abubakar; Asim, M. M.

    2016-08-01

    The interest into deposition of nanocrystalline PbS thin films, the potential of designing and tailoring both the topographical features and the band gap energy (Eg) by controlling growth parameters, has significant technological importance. Nanocrystalline thin films of lead sulfide were grown onto glass substrates by chemical bath deposition (CBD) method. The experiments were carried out by varying deposition temperature. We report on the modification of structural and optical properties as a function of deposition temperature. The morphological changes of the films were analyzed by using SEM and AFM. AFM was also used to calculate average roughness of the films. XRD spectra indicated preferred growth of cubic phase of PbS films in (200) direction with increasing deposition time. Optical properties have been studied by UV-Spectrophotometer. From the diffused reflectance spectra we have calculated the optical Eg shift from 0.649-0.636 eV with increasing deposition time.

  7. The Photonic Band Gaps in the Two-Dimensional Plasma Photonic Crystals with Rhombus Lattice

    NASA Astrophysics Data System (ADS)

    Zhang, Kaiming; Sun, Dongsheng

    2016-06-01

    In this paper, under two different electromagnetic modes, the photonic band gaps (PBGs) in the two-dimensional plasma photonic crystals (PPCs) are theoretically investigated based on the plane wave expansion method. The proposed PPCs are arranged in rhombus lattices, in which the homogeneous unmagnetized plasma rods are immersed in the isotropic dielectric background. The computed results showed that PBGs can be easily tuned by the angle of rhombus lattices, and a cutoff frequency and a flatbands region can be observed under the TM and TE polarized waves, respectively. The relationships between the relative bandwidths of first PBGs and the parameters of PPCs in two such cases also are discussed. The numerical simulations showed that the PBGs can be manipulated obviously by the parameters as mentioned above. The proposed results can be used to design the waveguide and filter based on the PPCs.

  8. Catalyzed Water Oxidation by Solar Irradiation of Band-Gap-Narrowed Semiconductors (Part 2. Overview).

    SciTech Connect

    Fujita,E.; Khalifah, P.; Lymar, S.; Muckerman, J.T.; Rodriguez, J.

    2008-03-18

    The objectives of this report are: (1) Investigate the catalysis of water oxidation by cobalt and manganese hydrous oxides immobilized on titania or silica nanoparticles, and dinuclear metal complexes with quinonoid ligands in order to develop a better understanding of the critical water oxidation chemistry, and rationally search for improved catalysts. (2) Optimize the light-harvesting and charge-separation abilities of stable semiconductors including both a focused effort to improve the best existing materials by investigating their structural and electronic properties using a full suite of characterization tools, and a parallel effort to discover and characterize new materials. (3) Combine these elements to examine the function of oxidation catalysts on Band-Gap-Narrowed Semiconductor (BGNSC) surfaces and elucidate the core scientific challenges to the efficient coupling of the materials functions.

  9. Photoconductivity of composites based on CdSe quantum dots and low-band-gap polymers

    NASA Astrophysics Data System (ADS)

    Dayneko, Sergey; Linkov, Pavel; Martynov, Igor; Tameev, Alexey; Tedoradze, Marine; Samokhvalov, Pavel; Nabiev, Igor; Chistyakov, Alexander

    2016-05-01

    Photoconductivity of thin layers prepared by spin coating of blends of CdSe quantum dots (QDs) and a low-band-gap polymer PCDTBT or PTB7 has been studied. It has been found that photocurrent in the composites containing QDs of 10-nm in size is significantly higher than in those of containing 5-nm QDs. Analysis of the results showed that the photoresponse of the thin layers is mainly determined by the relative positions of the frontier energy levels of the materials used, organic semiconductors and QDs. Therefore, the ability to tune the relative positions of these levels by varying the QD size is of special importance, thus allowing the optimization of photodetectors and photovoltaic cells.

  10. Catalyzed Water Oxidation by Solar Irradiation of Band-Gap-Narrowed Semiconductors (Part 1. Overview).

    SciTech Connect

    Fujita,E.; Khalifah, P.; Lymar, S.; Muckerman, J.T.; Rodgriguez, J.

    2008-03-18

    The objectives of this report are: (1) Investigate the catalysis of water oxidation by cobalt and manganese hydrous oxides immobilized on titania or silica nanoparticles, and dinuclear metal complexes with quinonoid ligands in order to develop a better understanding of the critical water oxidation chemistry, and rationally search for improved catalysts. (2) Optimize the light-harvesting and charge-separation abilities of stable semiconductors including both a focused effort to improve the best existing materials by investigating their structural and electronic properties using a full suite of characterization tools, and a parallel effort to discover and characterize new materials. (3) Combine these elements to examine the function of oxidation catalysts on Band-Gap-Narrowed Semiconductor (BGNSC) surfaces and elucidate the core scientific challenges to the efficient coupling of the materials functions.

  11. Structural Coloration of Colloidal Fiber by Photonic Band Gap and Resonant Mie Scattering.

    PubMed

    Yuan, Wei; Zhou, Ning; Shi, Lei; Zhang, Ke-Qin

    2015-07-01

    Because structural color is fadeless and dye-free, structurally colored materials have attracted great attention in a wide variety of research fields. In this work, we report the use of a novel structural coloration strategy applied to the fabrication of colorful colloidal fibers. The nanostructured fibers with tunable structural colors were massively produced by colloidal electrospinning. Experimental results and theoretical modeling reveal that the homogeneous and noniridescent structural colors of the electrospun fibers are caused by two phenomena: reflection due to the band gap of photonic structure and Mie scattering of the colloidal spheres. Our unprecedented findings show promise in paving way for the development of revolutionary dye-free technology for the coloration of various fibers. PMID:26066732

  12. Low Band Gap Thiophene-Perylene Diimide Systems with Tunable Charge Transport Properties

    SciTech Connect

    Balaji, Ganapathy; Kale, Tejaswini S.; Keerthi, Ashok; Della Pelle, Andrea M.; Thayumanavan, S.; Vallyaveettil, Surech

    2010-11-30

    Perylenediimide-pentathiophene systems with varied architecture of thiophene units were synthesized. The photophysical, electrochemical, and charge transport behavior of the synthesized compounds were studied. Both molecules showed a low band gap of ~1.4 eV. Surprisingly, the molecule with pentathiophene attached via β-position to the PDI unit upon annealing showed a predominant hole mobility of 1 × 10-4 cm2 V-1 s-1 whereas the compound with branched pentathiophene attached via β-position showed an electron mobility of 9.8 × 10-7 cm2 V-1 s-1. This suggests that charge transport properties can be tuned by simply varying the architecture of pentathiophene units.

  13. Using Wannier functions to improve solid band gap predictions in density functional theory

    PubMed Central

    Ma, Jie; Wang, Lin-Wang

    2016-01-01

    Enforcing a straight-line condition of the total energy upon removal/addition of fractional electrons on eigen states has been successfully applied to atoms and molecules for calculating ionization potentials and electron affinities, but fails for solids due to the extended nature of the eigen orbitals. Here we have extended the straight-line condition to the removal/addition of fractional electrons on Wannier functions constructed within the occupied/unoccupied subspaces. It removes the self-interaction energies of those Wannier functions, and yields accurate band gaps for solids compared to experiments. It does not have any adjustable parameters and the computational cost is at the DFT level. This method can also work for molecules, providing eigen energies in good agreement with experimental ionization potentials and electron affinities. Our approach can be viewed as an alternative approach of the standard LDA+U procedure. PMID:27114185

  14. Enhanced optical band-gap of ZnO thin films by sol-gel technique

    NASA Astrophysics Data System (ADS)

    Raghu, P.; Naveen, C. S.; Shailaja, J.; Mahesh, H. M.

    2016-05-01

    Transparent ZnO thin films were prepared using different molar concentration (0.1 M, 0.2 M & 0.8 M) of zinc acetate on soda lime glass substrates by the sol-gel spin coating technique. The optical properties revealed that the transmittance found to decrease with increase in molar concentration. Absorption edge showed that the higher concentration film has increasingly red shifted. An increased band gap energy of the thin films was found to be direct allowed transition of ˜3.9 eV exhibiting their relevance for photovoltaic applications. The extinction coefficient analysis revealed maximum transmittance with negligible absorption coefficient in the respective wavelengths. The results of ZnO thin film prepared by sol-gel technique reveal its suitability for optoelectronics and as a window layer in solar cell applications.

  15. H-tailored surface conductivity in narrow band gap In(AsN)

    SciTech Connect

    Velichko, A. V. E-mail: anton.velychko@nottingham.ac.uk; Patanè, A. E-mail: anton.velychko@nottingham.ac.uk; Makarovsky, O.; Capizzi, M.; Polimeni, A.; Sandall, I. C.; Tan, C. H.; Giubertoni, D.; Krier, A.; Zhuang, Q.

    2015-01-12

    We show that the n-type conductivity of the narrow band gap In(AsN) alloy can be increased within a thin (∼100 nm) channel below the surface by the controlled incorporation of H-atoms. This channel has a large electron sheet density of ∼10{sup 18 }m{sup −2} and a high electron mobility (μ > 0.1 m{sup 2}V{sup −1}s{sup −1} at low and room temperature). For a fixed dose of impinging H-atoms, its width decreases with the increase in concentration of N-atoms that act as H-traps thus forming N-H donor complexes near the surface.

  16. A versatile optical junction using photonic band-gap guidance and self collimation

    SciTech Connect

    Gupta, Man Mohan; Medhekar, Sarang

    2014-09-29

    We show that it is possible to design two photonic crystal (PC) structures such that an optical beam of desired wavelength gets guided within the line defect of the first structure (photonic band gap guidance) and the same beam gets guided in the second structure by self-collimation. Using two dimensional simulation of a design made of the combination of these two structures, we propose an optical junction that allows for crossing of two optical signals of same wavelength and same polarization with very low crosstalk. Moreover, the junction can be operated at number of frequencies in a wide range. Crossing of multiple beams with very low cross talk is also possible. The proposed junction should be important in future integrated photonic circuits.

  17. Tunable band gap and doping type in silicene by surface adsorption: towards tunneling transistors.

    PubMed

    Ni, Zeyuan; Zhong, Hongxia; Jiang, Xinhe; Quhe, Ruge; Luo, Guangfu; Wang, Yangyang; Ye, Meng; Yang, Jinbo; Shi, Junjie; Lu, Jing

    2014-07-01

    By using first-principles calculations, we predict that a sizable band gap can be opened at the Dirac point of silicene without degrading silicene's electronic properties with n-type doping by Cu, Ag, and Au adsorption, p-type doping by Ir adsorption, and neutral doping by Pt adsorption. A silicene p-i-n tunneling field effect transistor (TFET) model is designed by the adsorption of different transition metal atoms on different regions of silicene. Quantum transport simulations demonstrate that silicene TFETs have an on-off ratio of 10(3), a small sub-threshold swing of 77 mV dec(-1), and a large on-state current of over 1 mA μm(-1) under a supply voltage of about 1.7 V.

  18. Low-Band-Gap BODIPY Conjugated Copolymers for Sensing Volatile Organic Compounds.

    PubMed

    Sen, Choong Ping; Shrestha, Rekha Goswami; Shrestha, Lok Kumar; Ariga, Katsuhiko; Valiyaveettil, Suresh

    2015-11-23

    Conjugated polymers with strong photophysical properties are used in many applications. A homopolymer (P1) and five new low band gap copolymers based on 4,4'-difluoro-4-bora-3a,4a-diaza-s-indacene (BODIPY) and acceptors 3,6-dithienyldiketopyrrolopyrrole (P2), phthalimide (P3), benzotriazole (P4), 4,7-dithienyl[1,2,3]triazolo[4,5g]quinoxaline (P5), and 2,5-dithienylthieno[3,4-b]pyrazine (P6) were prepared by means of Sonogashira polymerization. The characterization of polymers by using (1) H NMR, absorption, and emission spectroscopy is discussed. All polymers with high molecular weights (Mn ) of 16 000 to 89 000 g mol(-1) showed absorption maxima in the deep-red region (λ=630-760 nm) in solution and exhibited significant redshifts (up to 70 nm) in thin films. Polymers P2, P5, and P6 showed narrow optical band gaps of 1.38, 1.35, and 1.38 eV, respectively, which are significantly lower than that of P1 (1.63 eV). The HOMO and LUMO energy levels of the polymers were calculated by using cyclic voltammetry measurements. The LUMO energy levels of BODIPY-based alternating copolymers were independent of the acceptors; this suggests that the major factor that tunes the LUMO energy levels of the polymers could be the BODIPY core. All polymers showed selective and reproducible detection of volatile organic solvents, such as toluene and benzene, which could be used for developing sensors. PMID:26463001

  19. Piezoresistivity and Strain-induced Band Gap Tuning in Atomically Thin MoS2.

    PubMed

    Manzeli, Sajedeh; Allain, Adrien; Ghadimi, Amirhossein; Kis, Andras

    2015-08-12

    Continuous tuning of material properties is highly desirable for a wide range of applications, with strain engineering being an interesting way of achieving it. The tuning range, however, is limited in conventional bulk materials that can suffer from plasticity and low fracture limit due to the presence of defects and dislocations. Atomically thin membranes such as MoS2 on the other hand exhibit high Young's modulus and fracture strength, which makes them viable candidates for modifying their properties via strain. The bandgap of MoS2 is highly strain-tunable, which results in the modulation of its electrical conductivity and manifests itself as the piezoresistive effect, whereas a piezoelectric effect was also observed in odd-layered MoS2 with broken inversion symmetry. This coupling between electrical and mechanical properties makes MoS2 a very promising material for nanoelectromechanical systems (NEMS). Here, we incorporate monolayer, bilayer, and trilayer MoS2 in a nanoelectromechanical membrane configuration. We detect strain-induced band gap tuning via electrical conductivity measurements and demonstrate the emergence of the piezoresistive effect in MoS2. Finite element method (FEM) simulations are used to quantify the band gap change and to obtain a comprehensive picture of the spatially varying bandgap profile on the membrane. The piezoresistive gauge factor is calculated to be -148 ± 19, -224 ± 19, and -43.5 ± 11 for monolayer, bilayer, and trilayer MoS2, respectively, which is comparable to state-of-the-art silicon strain sensors and 2 orders of magnitude higher than in strain sensors based on suspended graphene. Controllable modulation of resistivity in 2D nanomaterials using strain-induced bandgap tuning offers a novel approach for implementing an important class of NEMS transducers, flexible and wearable electronics, tunable photovoltaics, and photodetection.

  20. Experimental high gradient testing of a 17.1 GHz photonic band-gap accelerator structure

    NASA Astrophysics Data System (ADS)

    Munroe, Brian J.; Zhang, JieXi; Xu, Haoran; Shapiro, Michael A.; Temkin, Richard J.

    2016-03-01

    We report the design, fabrication, and high gradient testing of a 17.1 GHz photonic band-gap (PBG) accelerator structure. Photonic band-gap (PBG) structures are promising candidates for electron accelerators capable of high-gradient operation because they have the inherent damping of high order modes required to avoid beam breakup instabilities. The 17.1 GHz PBG structure tested was a single cell structure composed of a triangular array of round copper rods of radius 1.45 mm spaced by 8.05 mm. The test assembly consisted of the test PBG cell located between conventional (pillbox) input and output cells, with input power of up to 4 MW from a klystron supplied via a TM01 mode launcher. Breakdown at high gradient was observed by diagnostics including reflected power, downstream and upstream current monitors and visible light emission. The testing procedure was first benchmarked with a conventional disc-loaded waveguide structure, which reached a gradient of 87 MV /m at a breakdown probability of 1.19 ×10-1 per pulse per meter. The PBG structure was tested with 100 ns pulses at gradient levels of less than 90 MV /m in order to limit the surface temperature rise to 120 K. The PBG structure reached up to 89 MV /m at a breakdown probability of 1.09 ×10-1 per pulse per meter. These test results show that a PBG structure can simultaneously operate at high gradients and low breakdown probability, while also providing wakefield damping.

  1. Band Gap Modulation of Bilayer MoS2 Under Strain Engineering and Electric Field: A Density Functional Theory

    NASA Astrophysics Data System (ADS)

    Nguyen, Chuong V.; Hieu, Nguyen N.; Ilyasov, Victor V.

    2016-08-01

    In this work, we investigate band-gap tuning in bilayer MoS2 by an external electric field and by applied biaxial strain. Our calculations show that the band gaps of bilayer MoS2 can be tuned by the perpendicular electric field or biaxial strain. The band gaps of bilayer MoS2 decrease with increasing applied electric field or biaxial strain. When the electric field was introduced, electronic levels are split due to the separation of the valence sub-band and the conduction sub-band states. Our calculations also show that the change in the band gap of bilayer MoS2 is due to the separation of electronic levels by electric field via the Stark effect. At the electric field E_{Field} = 5.5 V/nm or biaxial strain ɛ = 15%, bilayer MoS2 becomes metallic. The semiconductor-metal phase transition in bilayer MoS2 plays an important role in its application for nanodevices.

  2. Quasiparticle band gap of organic-inorganic hybrid perovskites: Crystal structure, spin-orbit coupling, and self-energy effects

    NASA Astrophysics Data System (ADS)

    Gao, Weiwei; Gao, Xiang; Abtew, Tesfaye; Sun, Yiyang; Zhang, Shengbai; Zhang, Peihong

    The quasiparticle band gaps of organic-inorganic hybrid perovskites are often determined (and can be controlled) by various factors, complicating predictive materials optimization. Here we report a comprehensive investigation on the band gap formation mechanism in CH3NH3PbI3 by decoupling various contributing factors which ultimately determine their electronic structure and quasiparticle band gap. Four major factors, namely, quasiparticle self-energy, spin-orbit coupling, volume (lattice constant) effects, and structural distortions due to the presence of organic molecules, and their influences on the quasiparticle band structure of organometal hybrid perovskites are illustrated. We find that although methylammonium cations do not contribute directly to the electronic states near band edges, they play an important role in defining the band gap through a lattice distortion mechanism and by controlling the overall lattice constants (thus the chemical bonding of the optically active PbI3-). The spin-orbit coupling effects drastically reduce the electron and hole effective masses in these systems, which is beneficial for high carrier mobilities and small exciton binding energies. This work is supported by the National Natural Science Foundation of China (Grant No. 11328401), NSF (Grant No. DMR-0946404 and DMR-1506669), and the SUNY Networks of Excellence.

  3. Narrow band gap and enhanced thermoelectricity in FeSb2.

    PubMed

    Sun, Peijie; Oeschler, Niels; Johnsen, Simon; Iversen, Bo B; Steglich, Frank

    2010-01-28

    FeSb(2) was recently identified as a narrow-gap semiconductor with indications of strong electron-electron correlations. In this manuscript, we report on systematic thermoelectric investigation of a number of FeSb(2) single crystals with varying carrier concentrations, together with two isoelectronically substituted FeSb(2-x)As(x) samples (x = 0.01 and 0.03) and two reference compounds FeAs(2) and RuSb(2). Typical behaviour associated with narrow bands and narrow gaps is only confirmed for the FeSb(2) and the FeSb(2-x)As(x) samples. The maximum absolute thermopower of FeSb(2) spans from 10 to 45 mV/K at around 10 K, greatly exceeding that of both FeAs(2) and RuSb(2). The relation between the carrier concentration and the maximum thermopower value is in approximate agreement with theoretical predictions of the electron-diffusion contribution which, however, requires an enhancement factor larger than 30. The isoelectronic substitution leads to a reduction of the thermal conductivity, but the charge-carrier mobility is also largely reduced due to doping-induced crystallographic defects or impurities. In combination with the high charge-carrier mobility and the enhanced thermoelectricity, FeSb(2) represents a promising candidate for thermoelectric cooling applications at cryogenic temperatures. PMID:20066185

  4. Effect of band gap energy on the electrical conductivity in doped ZnO thin film

    NASA Astrophysics Data System (ADS)

    Benramache, Said; Belahssen, Okba; Ben Temam, Hachemi

    2014-07-01

    The transparent conductive pure and doped zinc oxide thin films with aluminum, cobalt and indium were deposited by ultrasonic spray technique on glass substrate at 350 °C. This paper is to present a new approach to the description of correlation between electrical conductivity and optical gap energy with dopants' concentration of Al, Co and In. The correlation between the electrical and optical properties with doping level suggests that the electrical conductivity of the films is predominantly estimated by the band gap energy and the concentrations of Al, Co and In. The measurement in the electrical conductivity of doped films with correlation is equal to the experimental value, the error of this correlation is smaller than 13%. The minimum error value was estimated in the cobalt-doped ZnO thin films. This result indicates that such Co-doped ZnO thin films are chemically purer and have far fewer defects and less disorder owing to an almost complete chemical decomposition.

  5. Strain-modulated ferromagnetism and band gap of Mn doped Bi2Se3

    PubMed Central

    Qi, Shifei; Yang, Hualing; Chen, Juan; Zhang, Xiaoyang; Yang, Yingping; Xu, Xiaohong

    2016-01-01

    The quantized anomalous Hall effect (QAHE) have been theoretically predicted and experimentally confirmed in magnetic topological insulators (TI), but dissipative channels resulted by small-size band gap and weak ferromagnetism make QAHE be measured only at extremely low temperature (<0.1 K). Through density functional theory calculations, we systemically study of the magnetic properties and electronic structures of Mn doped Bi2Se3 with in-plane and out-of-plane strains. It is found that out-of-plane tensile strain not only improve ferromagnetism, but also enlarge Dirac-mass gap (up to 65.6 meV under 6% strain, which is higher than the thermal motion energy at room temperature ~26 meV) in the Mn doped Bi2Se3. Furthermore, the underlying mechanisms of these tunable properties are also discussed. This work provides a new route to realize high-temperature QAHE and paves the way towards novel quantum electronic device applications. PMID:27374782

  6. Strain-modulated ferromagnetism and band gap of Mn doped Bi2Se3.

    PubMed

    Qi, Shifei; Yang, Hualing; Chen, Juan; Zhang, Xiaoyang; Yang, Yingping; Xu, Xiaohong

    2016-01-01

    The quantized anomalous Hall effect (QAHE) have been theoretically predicted and experimentally confirmed in magnetic topological insulators (TI), but dissipative channels resulted by small-size band gap and weak ferromagnetism make QAHE be measured only at extremely low temperature (<0.1 K). Through density functional theory calculations, we systemically study of the magnetic properties and electronic structures of Mn doped Bi2Se3 with in-plane and out-of-plane strains. It is found that out-of-plane tensile strain not only improve ferromagnetism, but also enlarge Dirac-mass gap (up to 65.6 meV under 6% strain, which is higher than the thermal motion energy at room temperature ~26 meV) in the Mn doped Bi2Se3. Furthermore, the underlying mechanisms of these tunable properties are also discussed. This work provides a new route to realize high-temperature QAHE and paves the way towards novel quantum electronic device applications.

  7. Strain-modulated ferromagnetism and band gap of Mn doped Bi2Se3

    NASA Astrophysics Data System (ADS)

    Qi, Shifei; Yang, Hualing; Chen, Juan; Zhang, Xiaoyang; Yang, Yingping; Xu, Xiaohong

    2016-07-01

    The quantized anomalous Hall effect (QAHE) have been theoretically predicted and experimentally confirmed in magnetic topological insulators (TI), but dissipative channels resulted by small-size band gap and weak ferromagnetism make QAHE be measured only at extremely low temperature (<0.1 K). Through density functional theory calculations, we systemically study of the magnetic properties and electronic structures of Mn doped Bi2Se3 with in-plane and out-of-plane strains. It is found that out-of-plane tensile strain not only improve ferromagnetism, but also enlarge Dirac-mass gap (up to 65.6 meV under 6% strain, which is higher than the thermal motion energy at room temperature ~26 meV) in the Mn doped Bi2Se3. Furthermore, the underlying mechanisms of these tunable properties are also discussed. This work provides a new route to realize high-temperature QAHE and paves the way towards novel quantum electronic device applications.

  8. Edge preference and band gap characters of MoS2 and WS2 nanoribbons

    NASA Astrophysics Data System (ADS)

    Xiao, Shao-Long; Yu, Wen-Zhe; Gao, Shang-Peng

    2016-11-01

    Structure, stability, electronic structure and magnetic property of MoS2 and WS2 nanoribbons are studied based on density functional theory. Formation enthalpies of nanoribbons with a series of widths are calculated and the formation enthalpy versus width curve of zigzag nanoribbon is lower than that of armchair nanoribbon. Edge energy (energy required to create one unit of edge length), which can be regarded as a 1D analog of surface energy (energy required to create one unit of surface area), is defined. For both MoS2 and WS2, zigzag edge energy is always smaller than armchair edge energy, indicating zigzag edge is more preferable than armchair edge. Band structure calculations show that all zigzag MoS2 and WS2 nanoribbons are magnetic and metallic, except for the narrowest monolayer MoS2 nanoribbon with a width of 0.36 nm, which is a magnetic semiconductor. MoS2 and WS2 nanoribbons with armchair edge keep the semiconducting character of their 2D and 3D counterparts. The effect of nanoribbon width as well as layer thickness to the band gap characters is investigated.

  9. Modeling the band gap of CdS quantum well structures

    NASA Astrophysics Data System (ADS)

    Harris, R. A.; Terblans, J. J.

    2016-10-01

    Within the framework of the effective mass approximation, an excited electron is studied in a cadmium sulfide (CdS) quantum well with varying well widths. The envelope function approximation is employed involving a three parameter variational calculation wherein one of these parameters is the distance between the electron and the hole. The relative change in the electron's energy (relative to its energy when it is in the valence band; in the hole) is investigated as a function of the electron-hole distance. Results from numerical calculations are presented and the non-linear behavior of different sized CdS quantum wells are discussed. Comparisons between experimentally measured CdS band gap energies (as a function of well-width) and the simulation data are made. A good agreement between the current model and experimental data exists. Density functional theory (DFT) calculations are done on crystallites of extremely small sizes to compare the current model's bandgap energies to DFT-predicted bandgap values at these extremes.

  10. Carrier masses and band-gap temperature sensitivity in Ga(AsBi) alloys

    NASA Astrophysics Data System (ADS)

    Pettinari, G.; Capizzi, M.; Polimeni, A.

    2015-09-01

    The effects of external perturbations—such as temperature, photo-excited carrier density, and magnetic field—on the electronic properties of Ga(AsBi) alloys are investigated in a large range of Bi-concentration (x up to ˜11%). These studies allow us to disclose the existence of Bi-induced localized states that largely contribute to the recombination spectra up to relatively-high temperature (T ˜ 150 K). The sensitivity of the band-gap energy to temperature variation is found to diminish strongly with Bi-concentration and to result in a reduction of about a factor of two at the highest concentrations. Magneto-photoluminescence studies have also revealed the role exerted by the Bi-induced levels on the host band states and have disclosed an unexpectedly strong carrier-carrier scattering, which hampers the observation of Landau-level quantization at low magnetic fields. An unusual compositional dependence of the exciton reduced mass, as well as an unexpected increase of the electron effective mass at relatively-low Bi-concentration (x < 6%), are reported and related to the presence of Bi-induced states.

  11. Band gaps, ionization potentials, and electron affinities of periodic electron systems via the adiabatic-connection fluctuation-dissipation theorem

    NASA Astrophysics Data System (ADS)

    Trushin, Egor; Betzinger, Markus; Blügel, Stefan; Görling, Andreas

    2016-08-01

    An approach to calculate fundamental band gaps, ionization energies, and electron affinities of periodic electron systems is explored. Starting from total energies obtained with the help of the adiabatic-connection fluctuation-dissipation (ACFD) theorem, these physical observables are calculated according to their basic definition by differences of the total energies of the N -, (N -1 ) -, and (N +1 ) -electron system. The response functions entering the ACFD theorem are approximated here by the direct random phase approximation (dRPA). For a set of prototypical semiconductors and insulators it is shown that even with this quite drastic approximation the resulting band gaps are very close to experiment and of a similar quality to those from the computationally more involved G W approximation. By going beyond the dRPA in the future the accuracy of the calculated band gaps may be significantly improved further.

  12. Low index-contrast aperiodically ordered photonic quasicrystals for the development of isotropic photonic band-gap devices

    NASA Astrophysics Data System (ADS)

    Priya Rose, T.; Di Gennaro, E.; Andreone, A.; Abbate, G.

    2010-05-01

    Photonic quasicrystals (PQCs) have neither true periodicity nor translational symmetry, however they can exhibit symmetries that are not achievable by conventional periodic structures. The arbitrarily high rotational symmetry of these materials can be practically exploited to manufacture isotropic band gap materials, which are perfectly suitable for hosting waveguides or cavities. In this work, formation and development of the photonic bandgap (PBG) in twodimensional 8-, 10- and 12-fold symmetry quasicrystalline lattices of low dielectric contrast (0.4-0.6) were measured in the microwave region and compared with the PBG properties of a conventional hexagonal crystal. Band-gap properties were also investigated by changing the direction of propagation of the incident beam inside the crystal. Various angles of incidence from 0° to 30° were used in order to investigate the isotropic nature of the band-gap.

  13. Investigation of band gap narrowing in nitrogen-doped La2Ti2O7 with transient absorption spectroscopy.

    PubMed

    Yost, Brandon T; Cushing, Scott K; Meng, Fanke; Bright, Joeseph; Bas, Derek A; Wu, Nianqiang; Bristow, Alan D

    2015-12-14

    Doping a semiconductor can extend the light absorption range, however, it usually introduces mid-gap states, reducing the charge carrier lifetime. This report shows that doping lanthanum dititinate (La2Ti2O7) with nitrogen extends the valence band edge by creating a continuum of dopant states, increasing the light absorption edge from 380 nm to 550 nm without adding mid-gap states. The dopant states are experimentally resolved in the excited state by correlating transient absorption spectroscopy with a supercontinuum probe and DFT prediction. The lack of mid-gap states is further confirmed by measuring the excited state lifetimes, which reveal the shifted band edge only increased carrier thermalization rates to the band edge and not interband charge recombination under both ultraviolet and visible excitation. Terahertz (time-domain) spectroscopy also reveals that the conduction mechanism remains unchanged after doping, suggesting the states are delocalized. PMID:26531849

  14. A first principles DFT study of UV-visible absorbing low band gap push-pull polymer

    NASA Astrophysics Data System (ADS)

    Jain, Kalpna; Kishor, Shyam; Singh, Kh. S.; Ramaniah, Lavanya M.

    2016-05-01

    Low band gap (below 2 eV) semiconducting π-conjugated polymers made up of alternate donor and acceptor moieties having push-pull feature are promising materials for organic solar cells due to strong absorption of the solar spectrum. In this work, the band gap of a polysilole based push-pull polymer has been estimated by the application of periodic boundary condition (PBC) using density functional theory (DFT) with B3LYP functional and the 6-311G(d,p) basis set. The estimated band gap is found to be below 2 eV. The absorption spectra of the polymer obtained using time-dependent DFT (TDDFT) covers a wide range of wavelength.

  15. The optical band gap investigation of PVP-capped ZnO nanoparticles synthesized by sol-gel method

    NASA Astrophysics Data System (ADS)

    Yuliah, Yayah; Bahtiar, Ayi; Fitrilawati, Siregar, Rustam E.

    2016-02-01

    ZnO Nanoparticles (NPs) has unique natures on their crystal structure, direct band gap and high exciton binding energy, consequently applied in optoelectronic devices such as solar cells, optical wave guide and light emitting diodes (LED). However the drawback was ZnO NPs tend to agglomerate and turn to nano-structured materials with poor properties. Effort to avoid agglomerations generally resolved by surface modification of ZnO NPs to obtain well-dispersed suspension. However changes in the surface of ZnO NPs may change the electronic structure and density of states of ZnO NPs, in turn may change the optical band gap. Thus, the objective of current research is investigation of optical band gap of ZnO NPs due to surface modification by capping agent of poly-4-vinylpyrrolidone (PVP) molecules. Uncapped and PVP-capped ZnO nanoparticles were prepared by sol-gel method. The characteristics of surface modifications were investigated by UV-Vis and Photo Luminescence spectroscopy and Transmission Electron Microscope (TEM). The results shows the surface modification has change the band gap of ZnO NPs obtained at second precipitated stage. In contrast, the change of the optical band gap did not observe due to the surface modification of ZnO NPs obtained at the first stage. It was concluded that PVP capping on ZnO NPs did not affect on the band gap when the capping was performed on first stage. It is emphasized that this statement also supported by TEM images observations.

  16. Structure, band gap, and Mn-related mid-gap states in epitaxial single crystal (Zn1-xMgx)1-yMnyO thin films

    NASA Astrophysics Data System (ADS)

    Zhu, Dapeng; Liu, Guolei; Xiao, Shuqin; Yan, Shishen; He, Shumin; Cai, Li; Li, Qinghao; Cao, Qiang; Hu, Shujun; Chen, Yanxue; Kang, Shishou; Mei, Liangmo

    2013-05-01

    Epitaxial (Zn1-xMgx)1-yMnyO thin films were grown on c-Al2O3 substrates by radio frequency oxygen plasma assisted molecular beam epitaxy. Single crystal structure of the (Zn1-xMgx)1-yMnyO films was revealed by reflection high energy electron diffraction and X-ray diffraction. The band gap of the films can be tuned dramatically with increasing the Mg concentration, while the onset energy of Mn-related mid-gap absorption band only shows a small blue shift. Photoconductivity measurements indicate the Mn-related mid-gap states in (Zn1-xMgx)1-yMnyO films can create free carriers and contribute to charge transfer transitions. The conduction band offset ΔEC = 0.13 eV and valence band offset ΔEV = 0.1 eV were obtained for ZnO/Zn0.8Mg0.2O heterostructures, which increase to ΔEC = 0.21 eV and ΔEV = 0.14 eV for ZnO/Zn0.7Mg0.3O heterostructures.

  17. Out-of-plane propagation of elastic waves in two-dimensional phononic band-gap materials.

    PubMed

    Wilm, M; Khelif, A; Ballandras, S; Laude, V; Djafari-Rouhani, B

    2003-06-01

    We have used a plane-wave-expansion model to study the out-of-plane propagation of elastic waves in a two-dimensional phononic band-gap material. The case of quartz rods embedded in an epoxy matrix has been computed. Band gaps for nonzero values of the wave-vector component parallel to the rods are shown to exist and are investigated. For wavelengths smaller than the period of the structure, modes are found that are localized in the epoxy intersites, and propagate perpendicularly to the plane of the structure.

  18. More insights into band gap graded a-SiGe:H solar cells by experimental and simulated data

    SciTech Connect

    Zimmer, J.; Stiebig, H.; Foelsch, J.; Finger, F.; Eickhoff, T.; Wagner, H.

    1997-07-01

    An experimental and numerical study of a-SiGe:H based solar cells with band gap graded i-layer in the shape of a V is presented. The variation of the location of the band gap minimum has strong influence on the solar cell performance. Comparisons of experimental and simulated data of the dark IV-behavior, IV-curves under illumination and the quantum efficiency allow insights into the transport and recombination behavior within the solar cell. The simulations reveal that the position as well as the charge state of the defects determine the device characteristics.

  19. Electronic structure of Pt based topological Heusler compounds with C1{sub b} structure and 'zero band gap'

    SciTech Connect

    Ouardi, Siham; Shekhar, Chandra; Fecher, Gerhard H.; Kozina, Xeniya; Stryganyuk, Gregory; Felser, Claudia; Ueda, Shigenori; Kobayashi, Keisuke

    2011-05-23

    Besides of their well-known wide range of properties it was recently shown that many of the heavy Heusler semiconductors with 1:1:1 composition and C1{sub b} structure exhibit a zero band gap behavior and are topological insulators induced by their inverted band structure. In the present study, the electronic structure of the Heusler compounds PtYSb and PtLaBi was investigated by bulk sensitive hard x-ray photoelectron spectroscopy. The measured valence band spectra are clearly resolved and in well agreement to the first-principles calculations of the electronic structure of the compounds. The experimental results give clear evidence for the zero band gap state.

  20. Wind tunnel tests of modified cross, hemisflo, and disk-gap-band parachutes with emphasis in the transonic range

    NASA Technical Reports Server (NTRS)

    Foughner, J. T., Jr.; Alexander, W. C.

    1974-01-01

    Transonic wind-tunnel studies were conducted with modified cross, hemisflo, and disk-gap-band parachute models in the wake of a cone-cylinder shape forebody. The basic cross design was modified with the addition of a circumferential constraining band at the lower edge of the canopy panels. The tests covered a Mach number range of 0.3 to 1.2 and a dynamic pressure range from 479 Newtons per square meter to 5746 Newtons per square meter. The parachute models were flexible textile-type structures and were tethered to a rigid forebody with a single flexible riser. Different size models of the modified cross and disk-gap-band canopies were tested to evaluate scale effects. Model reference diameters were 0.30, 0.61, and 1.07 meters (1.0, 2.0, and 3.5 ft) for the modified cross; and nominal diameters of 0.25 and 0.52 meter (0.83 and 1.7 ft) for the disk-gap-band; and 0.55 meter (1.8 ft) for the hemisflo. Reefing information is presented for the 0.61-meter-diameter cross and the 0.52-meter-diameter disk-gap-band. Results are presented in the form of the variation of steady-state average drag coefficient with Mach number. General stability characteristics of each parachute are discussed. Included are comments on canopy coning, spinning, and fluttering motions.