IMI long-range surface plasmon Bragg micro-cavity
NASA Astrophysics Data System (ADS)
Tong, Kai; Wang, Jun; Zhou, Chunliang; Wang, Meiting
2016-10-01
The defect layer is introduced to the insulator-metal-insulator (IMI) Bragg waveguide structure. The micro-cavity structure of long-range surface plasma is proposed based on the defect mode. The liquid crystal is the defect layer in the structure of Bragg. The energy band characteristics of the long-range surface plasmon Bragg micro-cavity structure are analyzed by using the finite difference time domain method. The influence of the period number and the length of the micro-cavity on the quality factor Q and the volume V of the Bragg grating are discussed. The results show that the photonic energy can be confined very well in the micro-cavity by the structure of the micro-cavity. By controlling the birefringence of liquid crystal, the resonance wavelength of the micro-cavity appears with redshift phenomenon. The tuning range is 42 nm. The tuning of the working window of the long-range surface plasmon filter is realized. The photonic energy is the strongest in the insulating layer and the metal interface. The increase of cycles number has certain limitation on the improvement of the quality factor Q of the cavity. The influence of the defect-cavity length on the resonant wavelength, the quality factor Q and the mode volume V is obvious. The performance of the micro-cavity can be improved by adjusting the number of the micro-cavity and the length of the defect-cavity, and the ratio of Q/V can reach 43,750 in the communication band. The nano micro-cavity provides a new design idea and basis for the fabrication of tunable long-range surface plasmon wave filter in this paper.
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.
Direct band gap silicon allotropes.
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.
The micro-cavity of the two dimensional plasmonic photonic crystal
NASA Astrophysics Data System (ADS)
Tong, Kai; Zhang, Zhenguo; Yang, Qing
2015-02-01
In this manuscript, we proposed a novel and effective two dimensional hybrid plasmonic photonic crystal micro-cavity structure to confine the surface plasmon to a sub-wavelength scale mode volume and obtain a relatively high quality factor. By introducing a single-cell defect at the two dimensional triangular lattice photonic crystal layer, the defect cavity has been established to provide sub-wavelength scale plasmonic mode localization within the hybrid plasmonic photonic crystal structure TM band gap. Comprehensive analysis methods of three-dimensional finite difference time domain method (3D-FDTD) have been used to analyze the characteristics of the micro-cavity of this hybrid structure, including the effects of the radius of the nearest neighbor air holes around the defect, the cavity length of the defect and the thickness of the gain medium on the features of the micro-cavity. By using a quantum dots (QDs)-polymer as a gain medium for the low index thin layer, a gain threshold as low as gth = 534 cm-1 can be achieved with such structures, and deep sub-wavelength mode volume of 0.00201 (λ/n)3 is also obtained.
Photonic band gap structure simulator
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.
Direct Band Gap Wurtzite Gallium Phosphide Nanowires
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
Array servo scanning micro EDM of 3D micro cavities
NASA Astrophysics Data System (ADS)
Tong, Hao; Li, Yong; Yi, Futing
2010-12-01
Micro electro discharge machining (Micro EDM) is a non-traditional processing technology with the special advantages of low set-up cost and few cutting force in machining any conductive materials regardless of their hardness. As well known, die-sinking EDM is unsuitable for machining the complex 3D micro cavity less than 1mm due to the high-priced fabrication of 3D microelectrode itself and its serous wear during EDM process. In our former study, a servo scanning 3D micro-EDM (3D SSMEDM) method was put forward, and our experiments showed it was available to fabricate complex 3D micro-cavities. In this study, in order to improve machining efficiency and consistency accuracy for array 3D micro-cavities, an array-servo-scanning 3D micro EDM (3D ASSMEDM) method is presented considering the complementary advantages of the 3D SSMEDM and the array micro electrodes with simple cross-section. During 3D ASSMEDM process, the array cavities designed by CAD / CAM system can be batch-manufactured by servo scanning layer by layer using array-rod-like micro tool electrodes, and the axial wear of the array electrodes is compensated in real time by keeping discharge gap. To verify the effectiveness of the 3D ASSMEDM, the array-triangle-micro cavities (side length 630 μm) are batch-manufactured on P-doped silicon by applying the array-micro-electrodes with square-cross-section fabricated by LIGA process. Our exploratory experiment shows that the 3D ASSMEDM provides a feasible approach for the batch-manufacture of 3D array-micro-cavities of conductive materials.
Array servo scanning micro EDM of 3D micro cavities
NASA Astrophysics Data System (ADS)
Tong, Hao; Li, Yong; Yi, Futing
2011-05-01
Micro electro discharge machining (Micro EDM) is a non-traditional processing technology with the special advantages of low set-up cost and few cutting force in machining any conductive materials regardless of their hardness. As well known, die-sinking EDM is unsuitable for machining the complex 3D micro cavity less than 1mm due to the high-priced fabrication of 3D microelectrode itself and its serous wear during EDM process. In our former study, a servo scanning 3D micro-EDM (3D SSMEDM) method was put forward, and our experiments showed it was available to fabricate complex 3D micro-cavities. In this study, in order to improve machining efficiency and consistency accuracy for array 3D micro-cavities, an array-servo-scanning 3D micro EDM (3D ASSMEDM) method is presented considering the complementary advantages of the 3D SSMEDM and the array micro electrodes with simple cross-section. During 3D ASSMEDM process, the array cavities designed by CAD / CAM system can be batch-manufactured by servo scanning layer by layer using array-rod-like micro tool electrodes, and the axial wear of the array electrodes is compensated in real time by keeping discharge gap. To verify the effectiveness of the 3D ASSMEDM, the array-triangle-micro cavities (side length 630 μm) are batch-manufactured on P-doped silicon by applying the array-micro-electrodes with square-cross-section fabricated by LIGA process. Our exploratory experiment shows that the 3D ASSMEDM provides a feasible approach for the batch-manufacture of 3D array-micro-cavities of conductive materials.
Acoustic Band Gap Formation in Metamaterials
NASA Astrophysics Data System (ADS)
Elford, D. P.; Chalmers, L.; Kusmartsev, F.; Swallowe, G. M.
We present several new classes of metamaterials and/or locally resonant sonic crystal that are comprised of complex resonators. The proposed systems consist of multiple resonating inclusion that correspond to different excitation frequencies. This causes the formation of multiple overlapped resonance band gaps. We demonstrate theoretically and experimentally that the individual band gaps achieved, span a far greater range (≈ 2kHz) than previously reported cases. The position and width of the band gap is independent of the crystal's lattice constant and forms in the low frequency regime significantly below the conventional Bragg band gap. The broad envelope of individual resonance band gaps is attractive for sound proofing applications and furthermore the devices can be tailored to attenuate lower or higher frequency ranges, i.e., from seismic to ultrasonic.
Acoustic Band Gap Formation in Metamaterials
NASA Astrophysics Data System (ADS)
Elford, D. P.; Chalmers, L.; Kusmartsev, F.; Swallowe, G. M.
2011-03-01
We present several new classes of metamaterials and/or locally resonant sonic crystal that are comprised of complex resonators. The proposed systems consist of multiple resonating inclusion that correspond to different excitation frequencies. This causes the formation of multiple overlapped resonance band gaps. We demonstrate theoretically and experimentally that the individual band gaps achieved, span a far greater range (≈ 2kHz) than previously reported cases. The position and width of the band gap is independent of the crystal's lattice constant and forms in the low frequency regime significantly below the conventional Bragg band gap. The broad envelope of individual resonance band gaps is attractive for sound proofing applications and furthermore the devices can be tailored to attenuate lower or higher frequency ranges, i.e., from seismic to ultrasonic.
Narrow band gap amorphous silicon semiconductors
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.
Optically tuneable blue phase photonic band gaps
Liu, H.-Y.; Wang, C.-T.; Hsu, C.-Y.; Lin, T.-H.; Liu, J.-H.
2010-03-22
This study investigates an optically switchable band gap of photonic crystal that is based on an azobenzene-doped liquid crystal blue phase. The trans-cis photoisomerization of azobenzene deforms the cubic unit cell of the blue phase and shifts the photonic band gap. The fast back-isomerization of azobenzene was induced by irradiation with different wavelengths light. The crystal structure is verified using Kossel diffraction diagram. An optically addressable blue phase display, based on Bragg reflection from the photonic band gap, is also demonstrated. The tunable ranges are around red, green, and blue wavelengths and exhibit a bright saturated color.
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.
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.
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.
Modification in band gap of zirconium complexes
Sharma, Mayank Singh, J.; Chouhan, S.; Mishra, A.; Shrivastava, B. D.
2016-05-06
The optical properties of zirconium complexes with amino acid based Schiff bases are reported here. The zirconium complexes show interesting stereo chemical features, which are applicable in organometallic and organic synthesis as well as in catalysis. The band gaps of both Schiff bases and zirconium complexes were obtained by UV-Visible spectroscopy. It was found that the band gap of zirconium complexes has been modified after adding zirconium compound to the Schiff bases.
Band gaps in bubble phononic crystals
NASA Astrophysics Data System (ADS)
Leroy, V.; Bretagne, A.; Lanoy, M.; Tourin, A.
2016-12-01
We investigate the interaction between Bragg and hybridization effects on the band gap properties of bubble phononic crystals. These latter consist of air cavities periodically arranged in an elastomer matrix and are fabricated using soft-lithography techniques. Their transmission properties are affected by Bragg effects due to the periodicity of the structure as well as hybridization between the propagating mode of the embedding medium and bubble resonance. The hybridization gap survives disorder while the Bragg gap requires a periodic distribution of bubbles. The distance between two bubble layers can be tuned to make the two gaps overlap or to create a transmission peak in the hybridization gap.
Bulk band gaps in divalent hexaborides
Denlinger, Jonathan; Clack, Jules A.; Allen, James W.; Gweon, Gey-Hong; Poirier, Derek M.; Olson, Cliff G.; Sarrao, John L.; Bianchi, Andrea D.; Fisk, Zachary
2002-08-01
Complementary angle-resolved photoemission and bulk-sensitive k-resolved resonant inelastic x-ray scattering of divalent hexaborides reveal a >1 eV X-point gap between the valence and conduction bands, in contradiction to the band overlap assumed in several models of their novel ferromagnetism. This semiconducting gap implies that carriers detected in transport measurements arise from defects, and the measured location of the bulk Fermi level at the bottom of the conduction band implicates boron vacancies as the origin of the excess electrons. The measured band structure and X-point gap in CaB6 additionally provide a stringent test case for proper inclusion of many-body effects in quasi-particle band calculations.
Sizable band gap in organometallic topological insulator
NASA Astrophysics Data System (ADS)
Derakhshan, V.; Ketabi, S. A.
2017-01-01
Based on first principle calculation when Ceperley-Alder and Perdew-Burke-Ernzerh type exchange-correlation energy functional were adopted to LSDA and GGA calculation, electronic properties of organometallic honeycomb lattice as a two-dimensional topological insulator was calculated. In the presence of spin-orbit interaction bulk band gap of organometallic lattice with heavy metals such as Au, Hg, Pt and Tl atoms were investigated. Our results show that the organometallic topological insulator which is made of Mercury atom shows the wide bulk band gap of about ∼120 meV. Moreover, by fitting the conduction and valence bands to the band-structure which are produced by Density Functional Theory, spin-orbit interaction parameters were extracted. Based on calculated parameters, gapless edge states within bulk insulating gap are indeed found for finite width strip of two-dimensional organometallic topological insulators.
Nonreciprocal microwave band-gap structures.
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.
Insulator band gap in graphane nanoribbons
Openov, L. A. Podlivaev, A. I.
2011-05-15
A theoretical treatment of the insulator band gap E{sub g} of graphane nanoribbons, i.e., graphene monolayer nanoribbons with both sides completely saturated with hydrogen, is presented. It is shown that E{sub g} increases with decreasing nanoribbon width and is practically independent of the specific (zigzag or armchair) atomic structure of the nanoribbon edges.
Plasmonic band gap cavities on biharmonic gratings
NASA Astrophysics Data System (ADS)
Kocabas, Askin; Seckin Senlik, S.; Aydinli, Atilla
2008-05-01
In this paper, we have experimentally demonstrated the formation of plasmonic band gap cavities in infrared and visible wavelength range. The cavity structure is based on a biharmonic metallic grating with selective high dielectric loading. A uniform metallic grating structure enables strong surface plasmon polariton (SPP) excitation and a superimposed second harmonic component forms a band gap for the propagating SPPs. We show that a high dielectric superstructure can dramatically perturb the optical properties of SPPs and enables the control of the plasmonic band gap structure. Selective patterning of the high index superstructure results in an index contrast in and outside the patterned region that forms a cavity. This allows us to excite the SPPs that localize inside the cavity at specific wavelengths, satisfying the cavity resonance condition. Experimentally, we observe the formation of a localized state in the band gap and measure the dispersion diagram. Quality factors as high as 37 have been observed in the infrared wavelength. The simplicity of the fabrication and the method of testing make this approach attractive for applications requiring localization of propagating SPPs.
Sculpting the band gap: a computational approach
NASA Astrophysics Data System (ADS)
Prasai, Kiran; Biswas, Parthapratim; Drabold, D. A.
2015-10-01
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.
Sculpting the band gap: a computational approach
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
Band gap opening in methane intercalated graphene.
Hargrove, Jasmine; Shashikala, H B Mihiri; Guerrido, Lauren; Ravi, Natarajan; Wang, Xiao-Qian
2012-08-07
Recent experimental work has demonstrated production of quasi-free-standing graphene by methane intercalation. The intercalation weakens the coupling of adjacent graphene layers and yields Dirac fermion behaviour of monolayer graphene. We have investigated the electronic characteristics of a methane intercepted graphene bilayer under a perpendicularly applied electric field. Evolution of the band structure of intercalated graphene as a function of the bias is studied by means of density-functional theory including interlayer van der Waals interactions. The implications of controllable band gap opening in methane-intercalated graphene for future device applications are discussed.
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.
Fabrication of photonic band gap materials
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.
Fabrication of Photonic band gap Materials
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.
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.
The band-gap enhanced photovoltaic structure
Tessler, Nir
2016-05-02
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.
Single phase 3D phononic band gap material.
Warmuth, Franziska; Wormser, Maximilian; Körner, Carolin
2017-06-19
Phononic band gap materials are capable of prohibiting the propagation of mechanical waves in certain frequency ranges. Band gaps are produced by combining different phases with different properties within one material. In this paper, we present a novel cellular material consisting of only one phase with a phononic band gap. Different phases are modelled by lattice structure design based on eigenmode analysis. Test samples are built from a titanium alloy using selective electron beam melting. For the first time, the predicted phononic band gaps via FEM simulation are experimentally verified. In addition, it is shown how the position and extension of the band gaps can be tuned by utilizing knowledge-based design.
Formation of Degenerate Band Gaps in Layered Systems
Ignatov, Anton I.; Merzlikin, Alexander M.; Levy, Miguel; Vinogradov, Alexey P.
2012-01-01
In the review, peculiarities of spectra of one-dimensional photonic crystals made of anisotropic and/or magnetooptic materials are considered. The attention is focused on band gaps of a special type—the so called degenerate band gaps which are degenerate with respect to polarization. Mechanisms of formation and properties of these band gaps are analyzed. Peculiarities of spectra of photonic crystals that arise due to the linkage between band gaps are discussed. Particularly, it is shown that formation of a frozen mode is caused by linkage between Brillouin and degenerate band gaps. Also, existence of the optical Borrmann effect at the boundaries of degenerate band gaps and optical Tamm states at the frequencies of degenerate band gaps are analyzed. PMID:28817024
Plasmonic band gap engineering of plasmon-exciton coupling.
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.
Bi-directional evolutionary optimization for photonic band gap structures
Meng, Fei; Huang, Xiaodong; Jia, Baohua
2015-12-01
Toward an efficient and easy-implement optimization for photonic band gap structures, this paper extends the bi-directional evolutionary structural optimization (BESO) method for maximizing photonic band gaps. Photonic crystals are assumed to be periodically composed of two dielectric materials with the different permittivity. Based on the finite element analysis and sensitivity analysis, BESO starts from a simple initial design without any band gap and gradually re-distributes dielectric materials within the unit cell so that the resulting photonic crystal possesses a maximum band gap between two specified adjacent bands. Numerical examples demonstrated the proposed optimization algorithm can successfully obtain the band gaps from the first to the tenth band for both transverse magnetic and electric polarizations. Some optimized photonic crystals exhibit novel patterns markedly different from traditional designs of photonic crystals.
Substrate-induced Band Gap Renormalization in Semiconducting Carbon Nanotubes
Lanzillo, Nicholas A.; Kharche, Neerav; Nayak, Saroj K.
2014-01-01
The quasiparticle band gaps of semiconducting carbon nanotubes (CNTs) supported on a weakly-interacting hexagonal boron nitride (h-BN) substrate are computed using density functional theory and the GW Approximation. We find that the direct band gaps of the (7,0), (8,0) and (10,0) carbon nanotubes are renormalized to smaller values in the presence of the dielectric h-BN substrate. The decrease in the band gap is the result of a polarization-induced screening effect, which alters the correlation energy of the frontier CNT orbitals and stabilizes valence band maximum and conduction band minimum. The value of the band gap renormalization is on the order of 0.25 to 0.5 eV in each case. Accounting for polarization-induced band gap changes is crucial in comparing computed values with experiment, since nanotubes are almost always grown on substrates. PMID:24402238
Effect of size of silica microspheres on photonic band gap
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.
Acoustic trapping in bubble-bounded micro-cavities
NASA Astrophysics Data System (ADS)
O'Mahoney, P.; McDougall, C.; Glynne-Jones, P.; MacDonald, M. P.
2016-12-01
We present a method for controllably producing longitudinal acoustic trapping sites inside microfluidic channels. Air bubbles are injected into a micro-capillary to create bubble-bounded `micro-cavities'. A cavity mode is formed that shows controlled longitudinal acoustic trapping between the two air/water interfaces along with the levitation to the centre of the channel that one would expect from a lower order lateral mode. 7 μm and 10 μm microspheres are trapped at the discrete acoustic trapping sites in these micro-cavities.We show this for several lengths of micro-cavity.
Tunable and sizable band gap in silicene by surface adsorption
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
Edge configurational effect on band gaps in graphene nanoribbons
NASA Astrophysics Data System (ADS)
Deepika, Kumar, T. J. Dhilip; Shukla, Alok; Kumar, Rakesh
2015-03-01
In this article, we put forward a resolution to the prolonged ambiguity in energy band gaps between theory and experiments of fabricated graphene nanoribbons (GNRs). Band structure calculations using density functional theory are performed on oxygen-passivated GNR supercells of customized edge configurations without disturbing the inherent s p2 hybridization of carbon atoms. Direct band gaps are observed for both zigzag and armchair GNRs, consistent with the experimental reports. In addition, we provide an explanation of the experimentally observed scattered band gap values of GNRs as a function of width in a crystallographic orientation on the basis of edge configurations. We conclude that edge configurations of GNRs significantly contribute to band gap formation in addition to its width for a given crystallographic orientation and will play a crucial role in band gap engineering of GNRs for future research on fabrication of nanoelectronic devices.
Directional emission micro-cavity lasers with different device structures
NASA Astrophysics Data System (ADS)
Yan, Chang-ling; Shi, Jian-wei; Feng, Yuan; Hao, Yong-qin; Li, Hui; Zhang, Jian-jia; Li, Peng; Wang, Jia-bin
2016-10-01
The micro-cavity lasers support the ultra-low threshold and ultrahigh Q-factor, but several disadvantages impede further development, such as isotropic far-field profile pattern and low optical power output. To overcome the intrinsic problems, several deformed structures were proposed and investigated. In this paper we present directional emission micro-cavity lasers with limason-shaped, triangle-shaped, and ellipse shaped cavity structures. In experiment, mid-infrared InGaAs/InAlAs quantum cascade material was employed to fabricate these micro-cavity lasers, due to its advantages of lack of surface recombination, and inherently in-plane with transverse magnetic (TM) mode emission. The micro-cavity lasers with different device structures were operated and compared at room temperature, and a higher output power was also achieved by increasing the device structure size.
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.
Tuning Ferritin's Band Gap through Mixed Metal Oxide Nanoparticle Formation.
Olsen, Cameron; Embley, Jacob; Hansen, Kameron; Henrichsen, Andrew; Peterson, J; Colton, John S; Watt, Richard
2017-03-23
This study uses the formation of a mixed metal oxide inside ferritin to tune the band gap energy of the ferritin mineral. The mixed metal oxide is composed of both Co and Mn, and is formed by reacting aqueous Co2+ with MnO4- in the presence of apoferritin. Altering the ratio between the two reactants allowed for controlled tuning of the band gap energies. All minerals formed were indirect band gap materials, with indirect band gap energies ranging from 0.52 to 1.30 eV. The direct transitions were also measured, with energy values ranging from 2.71 to 3.11 eV. Tuning the band gap energies of these samples changes the wavelengths absorbed by each mineral, increasing ferritin's potential in solar-energy harvesting. Additionally, the success of using MnO4- in ferritin mineral formation opens the possibility for new mixed metal oxide cores inside ferritin.
Pressure induced band gap opening of AlH3
NASA Astrophysics Data System (ADS)
Geshi, Masaaki; Fukazawa, Taro
2013-02-01
Pressure-induced band gap opening (PIBGO) of AlH3 with a Pm3barn structure is verified by using first-principles calculations. With increasing pressure, the semimetallic band structures change to the indirect band gap semiconducting band structure at about 300 GPa. The key points of this phenomenon are (1) the moderately large difference of electronegativity between aluminium and hydrogen and (2) the orthogonality between the 3s states and 2s states of Al. We have been confirmed that the structure is stable up to and including 500 GPa resulting from the structural relaxation and phonon calculations. The band gap is more accurately confirmed by GW calculations than done by DFT-GGA ones. The band gap may open at about 200 GPa. This phenomenon may be verified by means of a leading-edge experimental technique.
Artificial Oxide Heterostructures with Tunable Band Gap
2016-12-21
exchange interaction is crucially dependent on the hybridization between the magnetic cation and its surrounding oxygen cage. The above is an...distortion through the metal- oxygen bonding angles and lengths. By using the coupling between magnetic and the ferroelectric orderings, the band structure...magnetic cation and its surrounding oxygen cage. The above is an electronic band structure property including both the valence and conduction bands, as
Band gap scaling laws in group IV nanotubes
NASA Astrophysics Data System (ADS)
Wang, Chongze; Fu, Xiaonan; Guo, Yangyang; Guo, Zhengxiao; Xia, Congxin; Jia, Yu
2017-03-01
By using the first-principles calculations, the band gap properties of nanotubes formed by group IV elements have been investigated systemically. Our results reveal that for armchair nanotubes, the energy gaps at K points in the Brillouin zone decrease as 1/r scaling law with the radii (r) increasing, while they are scaled by ‑1/r 2 + C at Γ points, here, C is a constant. Further studies show that such scaling law of K points is independent of both the chiral vector and the type of elements. Therefore, the band gaps of nanotubes for a given radius can be determined by these scaling laws easily. Interestingly, we also predict the existence of indirect band gap for both germanium and tin nanotubes. Our new findings provide an efficient way to determine the band gaps of group IV element nanotubes by knowing the radii, as well as to facilitate the design of functional nanodevices.
Band gap scaling laws in group IV nanotubes.
Wang, Chongze; Fu, Xiaonan; Guo, Yangyang; Guo, Zhengxiao; Xia, Congxin; Jia, Yu
2017-03-17
By using the first-principles calculations, the band gap properties of nanotubes formed by group IV elements have been investigated systemically. Our results reveal that for armchair nanotubes, the energy gaps at K points in the Brillouin zone decrease as 1/r scaling law with the radii (r) increasing, while they are scaled by -1/r (2) + C at Γ points, here, C is a constant. Further studies show that such scaling law of K points is independent of both the chiral vector and the type of elements. Therefore, the band gaps of nanotubes for a given radius can be determined by these scaling laws easily. Interestingly, we also predict the existence of indirect band gap for both germanium and tin nanotubes. Our new findings provide an efficient way to determine the band gaps of group IV element nanotubes by knowing the radii, as well as to facilitate the design of functional nanodevices.
All-optical band engineering of gapped Dirac materials
NASA Astrophysics Data System (ADS)
Kibis, O. V.; Dini, K.; Iorsh, I. V.; Shelykh, I. A.
2017-03-01
We demonstrate theoretically that the interaction of electrons in gapped Dirac materials (gapped graphene and transition-metal dichalchogenide monolayers) with a strong off-resonant electromagnetic field (dressing field) substantially renormalizes the band gaps and the spin-orbit splitting. Moreover, the renormalized electronic parameters drastically depend on the field polarization. Namely, a linearly polarized dressing field always decreases the band gap (and, particularly, can turn the gap into zero), whereas a circularly polarized field breaks the equivalence of valleys in different points of the Brillouin zone and can both increase and decrease corresponding band gaps. As a consequence, the dressing field can serve as an effective tool to control spin and valley properties of the materials and be potentially exploited in optoelectronic applications.
Locally resonant periodic structures with low-frequency band gaps
NASA Astrophysics Data System (ADS)
Cheng, Zhibao; Shi, Zhifei; Mo, Y. L.; Xiang, Hongjun
2013-07-01
Presented in this paper are study results of dispersion relationships of periodic structures composited of concrete and rubber, from which the frequency band gap can be found. Two models with fixed or free boundary conditions are proposed to approximate the bound frequencies of the first band gap. Studies are conducted to investigate the low-frequency and directional frequency band gaps for their application to engineering. The study finds that civil engineering structures can be designed to block harmful waves, such as earthquake disturbance.
On the Band Gap Variation in SiC Polytypes
NASA Astrophysics Data System (ADS)
van Haeringen, W.; Bobbert, P. A.; Backes, W. H.
1997-07-01
Electronic band gaps of SiC polytypes are reproduced within an interface matching technique of electronic wave functions. Essential features resulting from this treatment are introduced in a one-dimensional model, leading to a transparent description of the electronic band gap variation among polytypes. It is discussed in what sense the polytypes of SiC are exceptional in showing a relatively strong band gap variation, contrary to e.g. polytypes of ZnS and hypothetical polytypes made up from Si, C or AlAs.
Band gap effects of hexagonal boron nitride using oxygen plasma
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.
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.
Insulator band gap in single-side-hydrogenated graphene nanoribbons
Openov, L. A. Podlivaev, A. I.
2012-02-15
The insulator band gap E{sub g} of graphene nanoribbons, one side of which is completely coated with hydrogen, is calculated numerically. It is shown that E{sub g} is {approx}1.5 eV narrower than the band gap in graphane nanoribbons with the same width w and steadily increases with decreasing w. As in graphane nanoribbons, the atomic structure of nanoribbon edges has virtually no effect on the value of E{sub g}.
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.
Molecular doping and band-gap opening of bilayer graphene.
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.
Band gap opening in graphene: a short theoretical study
NASA Astrophysics Data System (ADS)
Sahu, Sivabrata; Rout, G. C.
2017-03-01
Graphene, being a gapless semiconductor, cannot be used in pristine form for nano-electronic applications. Therefore, it is essential to generate a finite gap in the energy dispersion at Dirac point. We present here the tight-binding model Hamiltonian taking into account of various interactions for tuning band gap in graphene. The model Hamiltonian describes the hopping of the π-electrons up to third nearest-neighbours, substrate effects, Coulomb interaction at two sub-lattices, electron-phonon interaction in graphene-on-substrates and high phonon frequency vibrations, besides the bi-layer graphene. We have solved the Hamiltonian using Zubarev's double time single particle Green's function technique. The quasi-particle energies, electron band dispersions, the expression for effective band gap and the density of states (DOS) are calculated numerically. The results are discussed by varying different model parameters of the system. It is observed that the electron DOS and band dispersion exhibit linear energy dependence near Dirac point for nearest-neighbour hopping integral. However, the second and third nearest-neighbour hoppings provide asymmetry in DOS. The band dispersions exhibit wider band gaps with stronger substrate effect. The modified gap in graphene-on-substrate attains its maximum value for Coulomb interaction energy U_{{C}} = 1.7 t1. The critical Coulomb interaction is enhanced to U_{{C}} = 2.5 t1 to produce maximum band gap in the presence of electron-phonon interaction and phonon vibration. The bi-layer graphene exhibits Mexican hat type band gap near Dirac point for transverse gating potential. The other conclusions for the present work are described in the text.
Band gap opening in graphene: a short theoretical study
NASA Astrophysics Data System (ADS)
Sahu, Sivabrata; Rout, G. C.
2017-03-01
Graphene, being a gapless semiconductor, cannot be used in pristine form for nano-electronic applications. Therefore, it is essential to generate a finite gap in the energy dispersion at Dirac point. We present here the tight-binding model Hamiltonian taking into account of various interactions for tuning band gap in graphene. The model Hamiltonian describes the hopping of the π-electrons up to third nearest-neighbours, substrate effects, Coulomb interaction at two sub-lattices, electron-phonon interaction in graphene-on-substrates and high phonon frequency vibrations, besides the bi-layer graphene. We have solved the Hamiltonian using Zubarev's double time single particle Green's function technique. The quasi-particle energies, electron band dispersions, the expression for effective band gap and the density of states (DOS) are calculated numerically. The results are discussed by varying different model parameters of the system. It is observed that the electron DOS and band dispersion exhibit linear energy dependence near Dirac point for nearest-neighbour hopping integral. However, the second and third nearest-neighbour hoppings provide asymmetry in DOS. The band dispersions exhibit wider band gaps with stronger substrate effect. The modified gap in graphene-on-substrate attains its maximum value for Coulomb interaction energy U_{C} = 1.7 t1 . The critical Coulomb interaction is enhanced to U_{C} = 2.5 t1 to produce maximum band gap in the presence of electron-phonon interaction and phonon vibration. The bi-layer graphene exhibits Mexican hat type band gap near Dirac point for transverse gating potential. The other conclusions for the present work are described in the text.
Isolation Improvement with Electromagnetic Band Gap Surfaces
2012-01-01
method ( FEM ) are shown to enable the design and opti- mization of the periodic unit cell geometry for particular frequency bands. Measured results show...conductive vias are “through holes” drilled and then plated through with nickel. As stated previously, the EBG ability to block elec- tromagnetic...electromagnetic iSolation improvement with eBg SurfaceS figure 7. Finite-element analysis ( FEM ) of a single EBG unit cell is conducted over the top and
Light-induced gaps in semiconductor band-to-band transitions.
Vu, Q T; Haug, H; Mücke, O D; Tritschler, T; Wegener, M; Khitrova, G; Gibbs, H M
2004-05-28
We observe a triplet around the third harmonic of the semiconductor band gap when exciting 50-100 nm thin GaAs films with 5 fs pulses at 3 x 10(12) W/cm(2). The comparison with solutions of the semiconductor Bloch equations allows us to interpret the observed peak structure as being due to a two-band Mollow triplet. This triplet in the optical spectrum is a result of light-induced gaps in the band structure, which arise from coherent band mixing. The theory is formulated for full tight-binding bands and uses no rotating-wave approximation.
Band Gap Tuning of Armchair Graphene Nanoribbons by Using Antidotes
NASA Astrophysics Data System (ADS)
Zoghi, Milad; Goharrizi, Arash Yazdanpanah; Saremi, Mehdi
2017-01-01
The electronic properties of armchair graphene nanoribbons (AGNRs) can be changed by creating antidotes within the pristine ribbons and producing antidote super lattice AGNRs (ASL-AGNRs). In the present work, band gap tuning of ASL-AGNRs is investigated by varying the width of ribbons ( d W) and the distance between antidotes ( d L) for five different antidote topologies. Numerical tight-binding model is applied to obtain the band structure of the ribbons. Based on our results, it is found that the band gap of ASL-AGNRs can be increased or decreased in different cases. Furthermore, changing the width of ribbons generally results in more predictable␣band gap profiles compared to the variation of distance between antidotes. Consequently, by opting appropriate antidote topologies and dimensional parameters ( d W and d L), it is possible to gain a desired band gap size. This can be considered as an alternative solution in design of electronic and optoelectronic devices where tunable band gap values are needed.
Band Gap Engineering of Two-Dimensional Nitrogene
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
Band gap engineering strategy via polarization rotation in perovskite ferroelectrics
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.
Massive band gap variation in layered oxides through cation ordering
NASA Astrophysics Data System (ADS)
Balachandran, Prasanna V.; Rondinelli, James M.
2015-01-01
The electronic band gap is a fundamental material parameter requiring control for light harvesting, conversion and transport technologies, including photovoltaics, lasers and sensors. Although traditional methods to tune band gaps rely on chemical alloying, quantum size effects, lattice mismatch or superlattice formation, the spectral variation is often limited to <1 eV, unless marked changes to composition or structure occur. Here we report large band gap changes of up to 200% or ~2 eV without modifying chemical composition or use of epitaxial strain in the LaSrAlO4 Ruddlesden-Popper oxide. First-principles calculations show that ordering electrically charged [LaO]1+ and neutral [SrO]0 monoxide planes imposes internal electric fields in the layered oxides. These fields drive local atomic displacements and bond distortions that control the energy levels at the valence and conduction band edges, providing a path towards electronic structure engineering in complex oxides.
Quantum electrodynamics near a photonic band-gap
NASA Astrophysics Data System (ADS)
Liu, Yanbing; Houck, Andrew
Quantum electrodynamics predicts the localization of light around an atom in photonic band-gap (PBG) medium or photonic crystal. Here we report the first experimental realization of the strong coupling between a single artificial atom and an one dimensional PBG medium using superconducting circuits. In the photonic transport measurement, we observe an anomalous Lamb shift and a large band-edge avoided crossing when the artificial atom frequency is tuned across the band-edge. The persistent peak within the band-gap indicates the single photon bound state. Furthermore, we study the resonance fluorescence of this bound state, again demonstrating the breakdown of the Born-Markov approximation near the band-edge. This novel architecture can be directly generalized to study many-body quantum electrodynamics and to construct more complicated spin chain models.
Novel approaches for wide band gap solar cells
NASA Astrophysics Data System (ADS)
Montgomery, Kyle H.
Multijunction solar cells consisting of three, series-connected, p-n junctions represent the state-of-the-art in high efficiency solar cells, with record conversion efficiencies reaching >42% under concentrated sunlight. In the next step towards reaching ultra-high efficiencies of >50%, more junctions can be added. A model has been developed which shows optimized 4+ junction devices need a top subcell with a band gap of 2 to 2.2 eV. Due to several limiting factors, including lattice matching, compatibility with current-generation technologies, and doping limitations, few options are currently available for this wide band gap solar cell. In this work, novel approaches to deal with this problem were developed. First, while GaP has the potential for growth on low-cost Si substrates, it has typically been plagued by high surface recombination and low minority carrier lifetimes. A method was developed to improve the latter, by gettering in an Al-Ga melt at 975°C, resulting in a near doubling of the quantum efficiency across a range of wavelengths. Second, the heterovalent alloy ZnSe-GaAs was investigated both by LPE growth of the physical alloy and a superlattice-based "digital alloy.'' Given that ZnSe, a direct band gap material with a band gap of 2.67 eV, is lattice-matched to GaAs, with a band gap of 1.42 eV, a ZnSe-GaAs alloy has the potential to be engineered with the desired band gap and grown with minimal dislocations. Third, the metal-insulator-semiconductor (MIS) solar cell was revisited with particular focus on use with III-V materials. For this study, the application to Al/p-GaAs Schottky diodes was explored, resulting in a barrier height approaching 1 eV.
Band gap tuning of amorphous Al oxides by Zr alloying
Canulescu, S. Schou, J.; Jones, N. C.; Hoffmann, S. V.; Borca, C. N.; Piamonteze, C.; Rechendorff, K.; Nielsen, L. P.; Almtoft, K. P.; Gudla, V. C.; Bordo, K.; Ambat, R.
2016-08-29
The optical band gap and electronic structure of amorphous Al-Zr mixed oxides with Zr content ranging from 4.8 to 21.9% were determined using vacuum ultraviolet and X-ray absorption spectroscopy. The light scattering by the nano-porous structure of alumina at low wavelengths was estimated based on the Mie scattering theory. The dependence of the optical band gap of the Al-Zr mixed oxides on the Zr content deviates from linearity and decreases from 7.3 eV for pure anodized Al{sub 2}O{sub 3} to 6.45 eV for Al-Zr mixed oxides with a Zr content of 21.9%. With increasing Zr content, the conduction band minimum changes non-linearly as well. Fitting of the energy band gap values resulted in a bowing parameter of ∼2 eV. The band gap bowing of the mixed oxides is assigned to the presence of the Zr d-electron states localized below the conduction band minimum of anodized Al{sub 2}O{sub 3}.
Toward an Impurity Band PV: Dynamics of Carriers Generated via Sub-band gap Photons
NASA Astrophysics Data System (ADS)
Sullivan, Joseph; Simmons, Christie; Akey, Austin; Aziz, Michael; Buonassisi, Tonio
2013-03-01
Intermediate band solar cells are a pathway to cells that surpass the Shockley-Queisser limit by enabling the utilization of sub-band gap photons. A proposed method for fabricating an intermediate band material is to use impurities that introduce electronic levels within the band gap. At sufficiently high dopant concentrations, band formation may lead to a suppression of Shockley-Reed-Hall recombination, an idea known as ``lifetime recovery''. We investigate a proposed intermediate band material, silicon hyper-doped with sulfur. This material system exhibits strong sub-band gap optical absorption and metallic conductivity at sufficiently high sulfur concentrations, which makes it a strong candidate for an impurity-band material. We employ low-temperature photoconductivity using sub-band gap light to estimate the trapping rate of electrons in the conduction band. We vary the sulfur concentration near the critical value for the metal-insulator transition to test the idea of ``lifetime recovery'' in the S:Si system.
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.
Band gap formation in graphene by in-situ doping
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.
Energy band gaps in graphene nanoribbons with corners
NASA Astrophysics Data System (ADS)
Szczȩśniak, Dominik; Durajski, Artur P.; Khater, Antoine; Ghader, Doried
2016-05-01
In the present paper, we study the relation between the band gap size and the corner-corner length in representative chevron-shaped graphene nanoribbons (CGNRs) with 120° and 150° corner edges. The direct physical insight into the electronic properties of CGNRs is provided within the tight-binding model with phenomenological edge parameters, developed against recent first-principle results. We show that the analyzed CGNRs exhibit inverse relation between their band gaps and corner-corner lengths, and that they do not present a metal-insulator transition when the chemical edge modifications are introduced. Our results also suggest that the band gap width for the CGNRs is predominantly governed by the armchair edge effects, and is tunable through edge modifications with foreign atoms dressing.
Band gap modulation in polythiophene and polypyrrole-based systems
NASA Astrophysics Data System (ADS)
Kaloni, Thaneshwor P.; Schreckenbach, Georg; Freund, Michael S.
2016-11-01
In this paper, the structural and electronic properties of polythiophene and polyprrrole-based systems have been investigated using first-principles calculations both in periodic and oligomer forms. Of particular interest is the band gap modulation through substitutions and bilayer formation. Specifically, S has been substituted by Se and Te in polythiophene, leading to polyseleophene and polytellurophene, respectively, and N has been substituted by P and As in polypyrrole. The values obtained of the binding energy suggest that all the systems studied can be realized experimentally. Stacking (bilayer formation) of pure polythiophene, polypyrrole and their derivatives leads to linear suppression of the band gap or HOMO-LUMO gap as a function of the stacking. Mixed bilayers, including one formed from polythiophene on top of polypyrrole, have also been considered. Overall, a wide range of band gaps can be achieved through substitutions and stacking. Hybrid (B3LYP) calculations also suggest the same trend in the band gap as PBE calculations. Trends in the binding energy are similar for both periodic and molecular calculations. In addition, Γ-point phonon calculations were performed in order to check the stability of selected systems.
Band gap modulation in polythiophene and polypyrrole-based systems
Kaloni, Thaneshwor P.; Schreckenbach, Georg; Freund, Michael S.
2016-01-01
In this paper, the structural and electronic properties of polythiophene and polyprrrole-based systems have been investigated using first-principles calculations both in periodic and oligomer forms. Of particular interest is the band gap modulation through substitutions and bilayer formation. Specifically, S has been substituted by Se and Te in polythiophene, leading to polyseleophene and polytellurophene, respectively, and N has been substituted by P and As in polypyrrole. The values obtained of the binding energy suggest that all the systems studied can be realized experimentally. Stacking (bilayer formation) of pure polythiophene, polypyrrole and their derivatives leads to linear suppression of the band gap or HOMO-LUMO gap as a function of the stacking. Mixed bilayers, including one formed from polythiophene on top of polypyrrole, have also been considered. Overall, a wide range of band gaps can be achieved through substitutions and stacking. Hybrid (B3LYP) calculations also suggest the same trend in the band gap as PBE calculations. Trends in the binding energy are similar for both periodic and molecular calculations. In addition, Γ-point phonon calculations were performed in order to check the stability of selected systems. PMID:27827393
Small band gap oligothieno[3,4-b]pyrazines.
Karsten, Bram P; Janssen, René A J
2008-08-21
The synthesis and the optical and electrochemical properties of thiophene end capped oligo(2,3-alkylthieno[3,4- b]pyrazine)s are presented. The optical absorption rapidly shifts to lower energies with increasing chain length, caused in almost equal amounts by a rise of the HOMO and a lowering of the LUMO levels. The optical band gap of the polymer is estimated to be 1.13 +/- 0.07 eV. Extrapolated redox potentials indicate that the polymer is a small band gap p-type material.
Special purpose modes in photonic band gap fibers
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.
Wide band gap carbon allotropes: Inspired by zeolite-nets
NASA Astrophysics Data System (ADS)
Wei, Zhi-Jing; Zhao, Hui-Yan; Wang, Jing; Liu, Ying
2016-10-01
Based on the topologies proposed for zeolites, six metastable semiconductor carbon allotropes with band gaps of 2.72-3.89 eV are predicted using ab initio density functional calculations. The hardnesses of these allotropes are about 90%-94% that of diamond, indicating that they may be superhard materials. We also present simulated X-ray diffraction spectra of these new carbon allotropes to provide a basis for possible experimental observations and synthesis. These new carbon structures with a range of band gaps and with hardnesses comparable to diamond could be potential targets for the synthesis of hard and transparent materials.
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.
HAC: Band Gap, Photoluminescence, and Optical/Near-Infrared Absorption
NASA Technical Reports Server (NTRS)
Witt, Adolf N.; Ryutov, Dimitri; Furton, Douglas G.
1996-01-01
We report results of laboratory measurements which illustrate the wide range of physical properties found among hydrogenated amorphous carbon (HAC) solids. Within this range, HAC can match quantitatively the astronomical phenomena ascribed to carbonaceous coatings on interstellar grains. We find the optical band gap of HAC to be well correlated with other physical properties of HAC of astronomical interest, and conclude that interstellar HAC must be fairly hydrogen-rich with a band gap of E(sub g) is approx. greater than 2.0 eV.
Optimization of band gap in Ni-substituted magnetite nanoparticles
NASA Astrophysics Data System (ADS)
Rana, Geeta; Johri, Umesh C.
2013-06-01
The excellent biocompatibility and magnetic properties of magnetite nanoparticles have encouraged a tremendous amount of research in the last decade. Lots of work has been reported on their magnetic and electric properties but little work is done to study the optical properties (band gap). In the present work Ni is substituted with varying concentration in magnetite nanoparticles. XRD patterns confirm their spinel phase and particle size is estimated using TEM. The UV-visible reflectance and Kubelka-Munk function plot gives the optical band gap of NixFe1-xFe2O4 which is found to be decreasing with respect to the pure magnetite samples.
HAC: Band Gap, Photoluminescence, and Optical/Near-Infrared Absorption
NASA Technical Reports Server (NTRS)
Witt, Adolf N.; Ryutov, Dimitri; Furton, Douglas G.
1996-01-01
We report results of laboratory measurements which illustrate the wide range of physical properties found among hydrogenated amorphous carbon (HAC) solids. Within this range, HAC can match quantitatively the astronomical phenomena ascribed to carbonaceous coatings on interstellar grains. We find the optical band gap of HAC to be well correlated with other physical properties of HAC of astronomical interest, and conclude that interstellar HAC must be fairly hydrogen-rich with a band gap of E(sub g) is approx. greater than 2.0 eV.
New insights into the opening band gap of graphene oxides
NASA Astrophysics Data System (ADS)
Tran, Ngoc Thanh Thuy; Lin, Shih-Yang; Lin, Ming-Fa
Electronic properties of oxygen absorbed few-layer graphenes are investigated using first-principle calculations. They are very sensitive to the changes in the oxygen concentration, number of graphene layer, and stacking configuration. The feature-rich band structures exhibit the destruction or distortion of the Dirac cone, opening of band gap, anisotropic energy dispersions, O- and (C,O)-dominated energy dispersions, and extra critical points. The band decomposed charge distributions reveal the π-bonding dominated energy gap. The orbital-projected density of states (DOS) have many special structures mainly coming from a composite energy band, the parabolic and partially flat ones. The DOS and spatial charge distributions clearly indicate the critical orbital hybridizations in O-O, C-O and C-C bonds, being responsible for the diversified properties. All of the few-layer graphene oxides are semi-metals except for the semiconducting monolayer ones.
Phonovoltaic. II. Tuning band gap to optical phonon in graphite
NASA Astrophysics Data System (ADS)
Melnick, Corey; Kaviany, Massoud
2016-03-01
An efficient phonovoltaic (pV) material requires a highly energetic optical phonon (Ep ,O≫kBT ) with linewidth dominated by the electron-phonon (e-p) coupling and resonant with its electronic band gap (Δ Ee ,g ), as discussed in Paper I [C. Melnick and M. Kaviany, Phys. Rev. B 93, 094302 (2016), 10.1103/PhysRevB.93.094302]. No current material combines these properties. While graphite (graphene) has the former two, it lacks a band gap. Opening and tuning the band gap in graphite is challenging due to the stability of the Dirac point, e.g., under a uniaxial strain <0.25 . We tune its band gap through partial hydrogenation using extensive ab initio calculations and find a stable graphame structure with Δ Ee ,g≃Ep ,O≃200 meV, C128H1 ×24 . We calculate the e-p coupling in tuned C128H1 ×24 and graphene and show that the transition from π -π* (graphene) to σ -σ* (graphane) bands suppresses the electron-phonon coupling, such that optical phonons in C128H1 ×24 primarily downconvert, and it does not achieve a high figure of merit (ZpV<0.1 ). Ab initio phonon-phonon couplings are calculated for graphane and graphene to support this result. Overall, we develop a material with Ep ,O≃Δ Ee ,g≫kBT and a method for tuning and evaluating pV materials.
Electronic Band Structure and Sub-band-gap Absorption of Nitrogen Hyperdoped Silicon
Zhu, Zhen; Shao, Hezhu; Dong, Xiao; Li, Ning; Ning, Bo-Yuan; Ning, Xi-Jing; Zhao, Li; Zhuang, Jun
2015-01-01
We investigated the atomic geometry, electronic band structure, and optical absorption of nitrogen hyperdoped silicon based on first-principles calculations. The results show that all the paired nitrogen defects we studied do not introduce intermediate band, while most of single nitrogen defects can introduce intermediate band in the gap. Considering the stability of the single defects and the rapid resolidification following the laser melting process in our sample preparation method, we conclude that the substitutional nitrogen defect, whose fraction was tiny and could be neglected before, should have considerable fraction in the hyperdoped silicon and results in the visible sub-band-gap absorption as observed in the experiment. Furthermore, our calculations show that the substitutional nitrogen defect has good stability, which could be one of the reasons why the sub-band-gap absorptance remains almost unchanged after annealing. PMID:26012369
Electronic Band Structure and Sub-band-gap Absorption of Nitrogen Hyperdoped Silicon.
Zhu, Zhen; Shao, Hezhu; Dong, Xiao; Li, Ning; Ning, Bo-Yuan; Ning, Xi-Jing; Zhao, Li; Zhuang, Jun
2015-05-27
We investigated the atomic geometry, electronic band structure, and optical absorption of nitrogen hyperdoped silicon based on first-principles calculations. The results show that all the paired nitrogen defects we studied do not introduce intermediate band, while most of single nitrogen defects can introduce intermediate band in the gap. Considering the stability of the single defects and the rapid resolidification following the laser melting process in our sample preparation method, we conclude that the substitutional nitrogen defect, whose fraction was tiny and could be neglected before, should have considerable fraction in the hyperdoped silicon and results in the visible sub-band-gap absorption as observed in the experiment. Furthermore, our calculations show that the substitutional nitrogen defect has good stability, which could be one of the reasons why the sub-band-gap absorptance remains almost unchanged after annealing.
Tuning the electronic band gap of graphene by oxidation
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.
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.
2015-03-20
This is a spin polarized state. ii) The graphene system with two monovacancie gives rise to an effective in direct band gap (pseudo gap ) of ~ 1eV...graphene with single vacancy [Figs. 4a and 4b], we can observe the separation of the tips of the Dirac cones at the “K” point. The presence of topological
On understanding the chemical origin of band gaps.
Contreras-García, J; Cardenas, Carlos
2017-08-25
Conceptual DFT and quantum chemical topology provide two different approaches based on the electron density to grasp chemical concepts. We present a model merging both approaches, in order to obtain physical properties from chemically meaningful fragments (bonds, lone pairs) in the solid. One way to do so is to use an energetic model that includes chemical quantities explicitly, so that the properties provided by conceptual DFT are directly related to the inherent organization of electrons within the regions provided by topological analysis. An example of such energy model is the bond charge model (BCM) by Parr and collaborators. Bonds within an ELF-BCM coupled approach present very stable chemical features, with a bond length of ca. 1 Å and 2[Formula: see text]. Whereas the 2[Formula: see text] corroborate classical views of chemical bonding, the fact that bonds always expand along 1 Å introduces the concept of geometrical transferability and enables estimating crystalline cell parameters. Moreover, combining these results with conceptual DFT enables deriving a model for the band gap where the chemical hardness of a solid is given by the bond properties, charge, length, and a Madelung factor, where the latter plays the major role. In short, the fundamental gap of zinc-blende solids can be understood as given by a 2[Formula: see text] bond particle asymmetrically located on a 1 Å length box and electrostatically interacting with other bonds and with a core matrix. This description is able to provide semi-quantitative insight into the band gap of zinc-blende semiconductors and insulators on equal footing, as well as a relationship between band gap and compressibility. In other words, merging these different approaches to bonding enables to connect measurable macroscopic behavior with microscopic electronic structure properties and to obtain microscopic insight into the chemical origin of band gaps, whose prediction is still nowadays a difficult task. Graphical
Electroluminescence from indirect band gap semiconductor ReS2
NASA Astrophysics Data System (ADS)
Gutiérrez-Lezama, Ignacio; Aditya Reddy, Bojja; Ubrig, Nicolas; Morpurgo, Alberto F.
2016-12-01
It has been recently claimed that bulk crystals of transition metal dichalcogenide (TMD) ReS2 are direct band gap semiconductors, which would make this material an ideal candidate, among all TMDs, for the realization of efficient opto-electronic devices. The situation is however unclear, because even more recently an indirect transition in the PL spectra of this material has been detected, whose energy is smaller than the supposed direct gap. To address this issue we exploit the properties of ionic liquid gated field-effect transistors (FETs) to investigate the gap structure of bulk ReS2. Using these devices, whose high quality is demonstrated by a record high electron FET mobility of 1100 cm2 V-1 s-1 at 4 K, we can induce hole transport at the surface of the material and determine quantitatively the smallest band gap present in the material, irrespective of its direct or indirect nature. The value of the band gap is found to be 1.41 eV, smaller than the 1.5 eV direct optical transition but in good agreement with the energy of the indirect optical transition, providing an independent confirmation that bulk ReS2 is an indirect band gap semiconductor. Nevertheless, contrary to the case of more commonly studied semiconducting TMDs (e.g., MoS2, WS2, etc) in their bulk form, we also find that ReS2 FETs fabricated on bulk crystals do exhibit electroluminescence when driven in the ambipolar injection regime, likely because the difference between direct and indirect gap is only 100 meV. We conclude that ReS2 does deserve more in-depth investigations in relation to possible opto-electronic applications.
Spin-orbit band gaps and destruction of Dirac cones
NASA Astrophysics Data System (ADS)
Yakovkin, I. N.
2017-08-01
The relativistic band structures of the IV group honeycomb monolayers, from graphene to plumbene (C-Si-Ge-Sn-Pb), have been calculated within DFT in Local Density Approximation (LDA). Basing on the obtained results, we suggest that the spin-orbit coupling leads to opening of the band gaps and therefore will unavoidably cause the destruction of the perfect shape of Dirac cones which is responsible for the existence of the massless Fermions. The applicability of ordinary non-relativistic DFT calculations of bands for graphene-like layered structures is discussed in this regard.
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.
Topological Design of Cellular Phononic Band Gap Crystals
Li, Yang Fan; Huang, Xiaodong; Zhou, Shiwei
2016-01-01
This paper systematically investigated the topological design of cellular phononic crystals with a maximized gap size between two adjacent bands. Considering that the obtained structures may sustain a certain amount of static loadings, it is desirable to ensure the optimized designs to have a relatively high stiffness. To tackle this issue, we conducted a multiple objective optimization to maximize band gap size and bulk or shear modulus simultaneously with a prescribed volume fraction of solid material so that the resulting structures can be lightweight, as well. In particular, we first conducted the finite element analysis of the phononic band gap crystals and then adapted a very efficient optimization procedure to resolve this problem based on bi-directional evolutionary structure optimization (BESO) algorithm in conjunction with the homogenization method. A number of optimization results for maximizing band gaps with bulk and shear modulus constraints are presented for out-of-plane and in-plane modes. Numerical results showed that the optimized structures are similar to those obtained for composite case, except that additional slim connections are added in the cellular case to support the propagation of shear wave modes and meanwhile to satisfy the prescribed bulk or shear modulus constraints. PMID:28773313
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.
Dipole-allowed direct band gap silicon superlattices
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
Band-gap and band-edge engineering of multicomponent garnet scintillators from first principles
Yadav, Satyesh K.; Uberuaga, Blas P.; Nikl, Martin; ...
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
Ultrafast Electronic Band Gap Control in an Excitonic Insulator
NASA Astrophysics Data System (ADS)
Mor, Selene; Herzog, Marc; Golež, Denis; Werner, Philipp; Eckstein, Martin; Katayama, Naoyuki; Nohara, Minoru; Takagi, Hide; Mizokawa, Takashi; Monney, Claude; Stähler, Julia
2017-08-01
We report on the nonequilibrium dynamics of the electronic structure of the layered semiconductor Ta2NiSe5 investigated by time- and angle-resolved photoelectron spectroscopy. We show that below the critical excitation density of FC=0.2 mJ cm-2 , the band gap narrows transiently, while it is enhanced above FC . Hartree-Fock calculations reveal that this effect can be explained by the presence of the low-temperature excitonic insulator phase of Ta2 NiSe5 , whose order parameter is connected to the gap size. This work demonstrates the ability to manipulate the band gap of Ta2 NiSe5 with light on the femtosecond time scale.
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).
Acoustic band gaps in composites of solids and viscous liquids
NASA Astrophysics Data System (ADS)
Sprik, Rudolf; Wegdam, Gerard H.
1998-04-01
The propagation of sound in three dimensional periodic lattices of solid-solid and solid-liquid composites is determined by calculating the acoustic band structure. Inclusion of viscous damping in the liquid is essential in understanding the acoustical properties of the solid-liquid composite when the characteristic length scale of the system matches the viscous penetration depth in the liquid. By using complex sound velocities to model the visco-elastic properties of the liquid we show that the solid-viscous liquid composite displays acoustic band gaps. These results are consistent with the hydrodynamic analysis of viscoelastic modes in porous media, binary mixtures and with a stratified layer model. As a characteristic example the ultrasonic band structure of silica spheres in ice and of colloidal crystals of silica in glycerol/water mixture are presented. Both systems display gaps under experimentally obtainable conditions.
Band gap opening in bilayer silicene by alkali metal intercalation
NASA Astrophysics Data System (ADS)
Liu, Hongsheng; Han, Nannan; Zhao, Jijun
2014-11-01
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.
Continuously controlled optical band gap in oxide semiconductor thin films
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
Continuously controlled optical band gap in oxide semiconductor thin films
Herklotz, Andreas; Rus, Stefania Florina; Ward, Thomas Zac
2016-02-02
The optical band gap of the prototypical semiconducting oxide SnO_{2 }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, 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.
Band-gap engineering at a semiconductor - crystalline oxide interface
NASA Astrophysics Data System (ADS)
Ahmadi-Majlan, Kamyar; Jahangir-Moghadam, Mohammadreza; Shen, Xuan; Droubay, Timothy; Bowden, Mark; Chrysler, Matthew; Su, Dong; Chambers, Scott A.; Ngai, Joseph H.
2015-03-01
Abstract: 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 and electrical characterization of SrZrxTi1 -xO3-Ge heterojunctions for x = 0.2 to 0.75 and demonstrate the band offset can be tuned from type-II to type-I, with the latter being verified using photoemission measurements. The type-I band offset provides a platform to integrate the dielectric, ferroelectric and ferromagnetic functionalities of oxides with semiconducting devices.
Slow light and band gaps in metallodielectric cylinder arrays.
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.
Substrate-induced band gap opening in epitaxial graphene
Zhou, S.Y.; Gweon, G.-H.; Fedorov, A.V.; First, P.N.; de Heer,W.A.; Lee, D.-H.; Guinea, F.; Castro Neto, A.H.; Lanzara, A.
2007-09-08
Graphene has shown great application potential as the hostmaterial for next-generation electronic devices. However, despite itsintriguing properties, one of the biggest hurdles for graphene to beuseful as an electronic material is the lack of an energy gap in itselectronic spectra. This, for example, prevents the use of graphene inmaking transistors. Although several proposals have been made to open agap in graphene's electronic spectra, they all require complexengineering of the graphene layer. Here, we show that when graphene isepitaxially grown on SiC substrate, a gap of ~;0.26 eV is produced. Thisgap decreases as the sample thickness increases and eventually approacheszero when the number of layers exceeds four. We propose that the originof this gap is the breaking of sublattice symmetry owing to thegraphene-substrate interaction. We believe that our results highlight apromising direction for band gap engineering of graphene.
The calculation of band gap energy in zinc oxide films
NASA Astrophysics Data System (ADS)
Arif, Ali; Belahssen, Okba; Gareh, Salim; Benramache, Said
2015-01-01
We investigated the optical properties of undoped zinc oxide thin films as the n-type semiconductor; the thin films were deposited at different precursor molarities by ultrasonic spray and spray pyrolysis techniques. The thin films were deposited at different substrate temperatures ranging between 200 and 500 °C. In this paper, we present a new approach to control the optical gap energy of ZnO thin films by concentration of the ZnO solution and substrate temperatures from experimental data, which were published in international journals. The model proposed to calculate the band gap energy with the Urbach energy was investigated. The relation between the experimental data and theoretical calculation suggests that the band gap energies are predominantly estimated by the Urbach energies, film transparency, and concentration of the ZnO solution and substrate temperatures. The measurements by these proposal models are in qualitative agreements with the experimental data; the correlation coefficient values were varied in the range 0.96-0.99999, indicating high quality representation of data based on Equation (2), so that the relative errors of all calculation are smaller than 4%. Thus, one can suppose that the undoped ZnO thin films are chemically purer and have many fewer defects and less disorder owing to an almost complete chemical decomposition and contained higher optical band gap energy.
Anomalous Temperature Dependence of the Band Gap in Black Phosphorus.
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).
Hollow-Core Photonic Band Gap Fibers for Particle Acceleration
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.
Ultrafast band-gap oscillations in iron pyrite
Kolb, B; Kolpak, AM
2013-12-20
With its combination of favorable band gap, high absorption coefficient, material abundance, and low cost, iron pyrite, FeS2, has received a great deal of attention over the past decades as a promising material for photovoltaic applications such as solar cells and photoelectrochemical cells. Devices made from pyrite, however, exhibit open circuit voltages significantly lower than predicted, and despite a recent resurgence of interest in the material, there currently exists no widely accepted explanation for this disappointing behavior. In this paper, we show that phonons, which have been largely overlooked in previous efforts, may play a significant role. Using fully self-consistent GW calculations, we demonstrate that a phonon mode related to the oscillation of the sulfur-sulfur bond distance in the pyrite structure is strongly coupled to the energy of the conduction-band minimum, leading to an ultrafast (approximate to 100 fs) oscillation in the band gap. Depending on the coherency of the phonons, we predict that this effect can cause changes of up to +/- 0.3 eV relative to the accepted FeS2 band gap at room temperature. Harnessing this effect via temperature or irradiation with infrared light could open up numerous possibilities for novel devices such as ultrafast switches and adaptive solar absorbers.
Photovoltaic properties of low band gap ferroelectric perovskite oxides
NASA Astrophysics Data System (ADS)
Huang, Xin; Paudel, Tula; Dong, Shuai; Tsymbal, Evgeny
2015-03-01
Low band gap ferroelectric perovskite oxides are promising for photovoltaic applications due to their high absorption in the visible optical spectrum and a possibility of having large open circuit voltage. Additionally, an intrinsic electric field present in these materials provides a bias for electron-hole separation without requiring p-n junctions as in conventional solar cells. High quality thin films of these compounds can be grown with atomic layer precision allowing control over surface and defect properties. Initial screening based on the electronic band gap and the energy dependent absorption coefficient calculated within density functional theory shows that hexagonal rare-earth manganites and ferrites are promising as photovoltaic absorbers. As a model, we consider hexagonal TbMnO3. This compound has almost ideal band gap of about 1.4 eV, very high ferroelectric Curie temperature, and can be grown epitaxially. Additionally hexagonal TbMnO3 offers possibility of coherent structure with transparent conductor ZnO. We find that the absorption is sufficiently high and dominated by interband transitions between the Mn d-bands. We will present the theoretically calculated photovoltaic efficiency of hexagonal TbMnO3 and explore other ferroelectric perovskite oxides.
Ultrafast band-gap oscillations in iron pyrite
NASA Astrophysics Data System (ADS)
Kolb, Brian; Kolpak, Alexie M.
2013-12-01
With its combination of favorable band gap, high absorption coefficient, material abundance, and low cost, iron pyrite, FeS2, has received a great deal of attention over the past decades as a promising material for photovoltaic applications such as solar cells and photoelectrochemical cells. Devices made from pyrite, however, exhibit open circuit voltages significantly lower than predicted, and despite a recent resurgence of interest in the material, there currently exists no widely accepted explanation for this disappointing behavior. In this paper, we show that phonons, which have been largely overlooked in previous efforts, may play a significant role. Using fully self-consistent GW calculations, we demonstrate that a phonon mode related to the oscillation of the sulfur-sulfur bond distance in the pyrite structure is strongly coupled to the energy of the conduction-band minimum, leading to an ultrafast (≈100 fs) oscillation in the band gap. Depending on the coherency of the phonons, we predict that this effect can cause changes of up to ±0.3 eV relative to the accepted FeS2 band gap at room temperature. Harnessing this effect via temperature or irradiation with infrared light could open up numerous possibilities for novel devices such as ultrafast switches and adaptive solar absorbers.
Band gap engineering of MoS2 upon compression
NASA Astrophysics Data System (ADS)
López-Suárez, Miquel; Neri, Igor; Rurali, Riccardo
2016-04-01
Molybdenum disulfide (MoS2) is a promising candidate for 2D nanoelectronic devices, which shows a direct band-gap for monolayer structure. In this work we study the electronic structure of MoS2 upon both compressive and tensile strains with first-principles density-functional calculations for different number of layers. The results show that the band-gap can be engineered for experimentally attainable strains (i.e., ±0.15). However, compressive strain can result in bucking that can prevent the use of large compressive strain. We then studied the stability of the compression, calculating the critical strain that results in the on-set of buckling for free-standing nanoribbons of different lengths. The results demonstrate that short structures, or few-layer MoS2, show semi-conductor to metal transition upon compressive strain without bucking.
Acoustic band gaps in periodically and quasiperiodically modulated waveguides
NASA Astrophysics Data System (ADS)
King, P. D. C.; Cox, T. J.
2007-07-01
We report experimental observation of the formation of phononic band structure in one-dimensional periodically and quasiperiodically (based on the Fibonacci and Thue-Morse number sequences) area modulated waveguide structures. The experimental results are compared to model calculations considering the interference of multiply reflected waves using a transfer matrix method formulation. It was found that both the scattering due to the changes in area (causing an impedance discontinuity) and also the radiation impedance acting at each area discontinuity must be considered to accurately model the experimental results. For the quasiperiodic structures, complicated transmission spectra are seen to result, characterized by wide acoustic pseudo-band-gaps interrupted by narrow defect modes around the center of the gap.
Passive band-gap reconfiguration born from bifurcation asymmetry
NASA Astrophysics Data System (ADS)
Bernard, Brian P.; Mann, Brian P.
2013-11-01
Current periodic structures are constrained to have fixed energy transmission behavior unless active control or component replacement is used to alter their wave propagation characteristics. The introduction of nonlinearity to generate multiple stable equilibria is an alternative strategy for realizing distinct energy propagation behaviors. We investigate the creation of a reconfigurable band-gap system by implementing passive switching between multiple stable states of equilibrium, to alter the level of energy attenuation in response to environmental stimuli. The ability to avoid potentially catastrophic loads is demonstrated by tailoring the bandpass and band-gap regions to coalesce for two stable equilibria and varying an external load parameter to trigger a bifurcation. The proposed phenomenon could be utilized in remote or autonomous applications where component modifications and active control are impractical.
Connected hexagonal photonic crystals with largest full band gap.
Fu, H; Chen, Y; Chern, R; Chang, Chien
2005-10-03
A two-dimensional photonic crystal with a large full band gap has been designed, fabricated, and characterized. The photonic crystal design was based on a calculation using inverse iteration with multigrid acceleration. The fabrication of the photonic crystal on silicon was realized by the processes of electron-beam lithography and inductively coupled plasma reactive ion etching. It was found that the hexagonal array of circular columns and rods has an optimal full photonic band gap. In addition, we show that a larger extraction of light from our designed photonic crystal can be obtained when compared with the frequently used photonic crystals reported previously. Our designed PC structure therefore should be very useful for creating highly efficient optoelectronic devices.
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.
Charged domain walls under super-band-gap illumination
NASA Astrophysics Data System (ADS)
Sturman, B.; Podivilov, E.
2017-03-01
Charged domain walls (CDWs), which possess metallic-type conductivity and can be created and controlled in the bulk of wide-band-gap ferroelectrics, attract nowadays a strong research interest. The most advanced method for production of stable CDWs involves weak super-band-gap illumination. Here, we investigate theoretically the impact of this illumination on the major wall properties including the energy and the spatial profiles of the polarization, of the electrostatic potential, and of the compensating charge carriers. The key material parameters determining the effect of light are the zero-field polarization strength, the dielectric permittivity, and the trap concentration. The main predictions are substantial reduction of the wall energies and decrease of the electric wall potential under light. These features facilitate creation of dense CDWs patterns and accessibility of the metallic-type wall conductivity.
Engineering the hypersonic phononic band gap of hybrid Bragg stacks.
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.
Photonic Band Gap resonators for high energy accelerators
Schultz, S.; Smith, D.R.; Kroll, N. |
1993-12-31
We have proposed that a new type of microwave resonator, based on Photonic Band Gap (PBG) structures, may be particularly useful for high energy accelerators. We provide an explanation of the PBG concept and present data which illustrate some of the special properties associated with such structures. Further evaluation of the utility of PBG resonators requires laboratory testing of model structures at cryogenic temperatures, and at high fields. We provide a brief discussion of our test program, which is currently in progress.
Soft phononic crystals with deformation-independent band gaps
2017-01-01
Soft phononic crystals have the advantages over their stiff counterparts of being flexible and reconfigurable. Normally, the band gaps of soft phononic crystals will be modified after deformation due to both geometric and constitutive nonlinearity. Indeed these are important properties that can be exploited to tune the dynamic properties of the material. However, in some instances, it may be that one wishes to deform the medium while retaining the band gap structure. A special class of soft phononic crystals is described here with band gaps that are independent or almost-independent of the imposed mechanical deformation, which enables the design of phononic crystals with robust performance. This remarkable behaviour originates from transformation elasticity theory, which leaves the wave equation and the eigenfrequencies invariant after deformation. The necessary condition to achieve such a property is that the Lagrangian elasticity tensor of the hyperelastic material should be constant, i.e. independent of deformation. It is demonstrated that incompressible neo-Hookean materials exhibit such a unique property. Semilinear materials also possess this property under special loading conditions. Phononic crystals composed of these two materials are studied theoretically and the predictions of invariance, or the manner in which the response deviates from invariance, are confirmed via numerical simulation. PMID:28484331
Band gap transmission in periodic bistable mechanical systems
NASA Astrophysics Data System (ADS)
Frazier, Michael J.; Kochmann, Dennis M.
2017-02-01
We theoretically and numerically investigate the supratransmission phenomenon in discrete, nonlinear systems containing bistable elements. While linear waves cannot propagate within the band gaps of periodic structures, supratransmission allows large-amplitude waves to transmit energy through the band gap. For systems lacking bistability, the threshold amplitude for such energy transmission at a given frequency in the linear band gap is fixed. We show that the topological transitions due to bistability provide an avenue for switching the threshold amplitude between two well-separated values. Moreover, this versatility is achieved while leaving the linear dispersion properties of the system essentially unchanged. Interestingly, the behavior changes when an elastic chain is coupled to bistable resonators (in an extension of the well-studied linear locally resonant metamaterials). Here, we show that a fraction of the injected energy is confined near the boundary due to the resonators, providing a means of regulating the otherwise unrestrained energy flow due to supratransmission. Together, the results illustrate new means of controlling nonlinear wave propagation and energy transport in systems having multi-stable elements.
K-band Observations of Sub-Gap Cataclysmic Variables
NASA Astrophysics Data System (ADS)
Hamilton, Ryan T.; Harrison, T. E.; Tappert, C.; Howell, S. B.
2011-01-01
We present K-band spectroscopy of short period, ``sub-gap'' cataclysmic variable (CV) systems obtained using ISAAC on the VLT. We show the infrared spectra (IR) for nine systems below the 2-3 hour period gap: V2051 Oph, V436 Cen, EX Hya, VW Hyi, Z Cha, WX Hyi, V893 Sco, RZ Leo, and TY PsA. We are able to clearly detect the secondary star in all but WX Hyi, V893 Sco, and TY PsA. We present the first direct detection of the secondary stars of V2051 Oph, 436 Cen, and determine new spectral classifications for EX Hya, VW Hyi, Z Cha, and RZ Leo. We find that the CO band strengths of all but Z Cha appear normal for their spectral types, in contrast to their longer period cousins above the period gap. This brings the total number of CVs with moderate resolution (R ≥ 2000) IR spectroscopy to forty-eight systems: six pre-CVs, thirty-one non-magnetic systems, and eleven magnetic or partially magnetic systems. We discuss the trends seen in the IR abundance patterns thus far, and highlight a potential link between anomalous abundances seen in the IR with the C IV/N V anomaly seen in the ultraviolet. We present a compilation of all systems with sufficient resolution IR observations to assess the CO band strengths, and, by proxy, obtain an estimate on the C abundance on the secondary star.
Electronic materials with a wide band gap: recent developments
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
Perovskite-perovskite tandem photovoltaics with optimized band gaps
NASA Astrophysics Data System (ADS)
Eperon, Giles E.; Leijtens, Tomas; Bush, Kevin A.; Prasanna, Rohit; Green, Thomas; Wang, Jacob Tse-Wei; McMeekin, David P.; Volonakis, George; Milot, Rebecca L.; May, Richard; Palmstrom, Axel; Slotcavage, Daniel J.; Belisle, Rebecca A.; Patel, Jay B.; Parrott, Elizabeth S.; Sutton, Rebecca J.; Ma, Wen; Moghadam, Farhad; Conings, Bert; Babayigit, Aslihan; Boyen, Hans-Gerd; Bent, Stacey; Giustino, Feliciano; Herz, Laura M.; Johnston, Michael B.; McGehee, Michael D.; Snaith, Henry J.
2016-11-01
We demonstrate four- and two-terminal perovskite-perovskite tandem solar cells with ideally matched band gaps. We develop an infrared-absorbing 1.2-electron volt band-gap perovskite, FA0.75Cs0.25Sn0.5Pb0.5I3, that can deliver 14.8% efficiency. By combining this material with a wider-band gap FA0.83Cs0.17Pb(I0.5Br0.5)3 material, we achieve monolithic two-terminal tandem efficiencies of 17.0% with >1.65-volt open-circuit voltage. We also make mechanically stacked four-terminal tandem cells and obtain 20.3% efficiency. Notably, we find that our infrared-absorbing perovskite cells exhibit excellent thermal and atmospheric stability, not previously achieved for Sn-based perovskites. This device architecture and materials set will enable “all-perovskite” thin-film solar cells to reach the highest efficiencies in the long term at the lowest costs.
Band gaps in grid structure with periodic local resonator subsystems
NASA Astrophysics Data System (ADS)
Zhou, Xiaoqin; Wang, Jun; Wang, Rongqi; Lin, Jieqiong
2017-09-01
The grid structure is widely used in architectural and mechanical field for its high strength and saving material. This paper will present a study on an acoustic metamaterial beam (AMB) based on the normal square grid structure with local resonators owning both flexible band gaps and high static stiffness, which have high application potential in vibration control. Firstly, the AMB with variable cross-section frame is analytically modeled by the beam-spring-mass model that is provided by using the extended Hamilton’s principle and Bloch’s theorem. The above model is used for computing the dispersion relation of the designed AMB in terms of the design parameters, and the influences of relevant parameters on band gaps are discussed. Then a two-dimensional finite element model of the AMB is built and analyzed in COMSOL Multiphysics, both the dispersion properties of unit cell and the wave attenuation in a finite AMB have fine agreement with the derived model. The effects of design parameters of the two-dimensional model in band gaps are further examined, and the obtained results can well verify the analytical model. Finally, the wave attenuation performances in three-dimensional AMBs with equal and unequal thickness are presented and discussed.
Two novel silicon phases with direct band gaps.
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.
Origin of multiple band gap values in single width nanoribbons
Goyal, Deepika; Kumar, Shailesh; Shukla, Alok; Kumar, Rakesh
2016-01-01
Deterministic band gap in quasi-one-dimensional nanoribbons is prerequisite for their integrated functionalities in high performance molecular-electronics based devices. However, multiple band gaps commonly observed in graphene nanoribbons of the same width, fabricated in same slot of experiments, remain unresolved, and raise a critical concern over scalable production of pristine and/or hetero-structure nanoribbons with deterministic properties and functionalities for plethora of applications. Here, we show that a modification in the depth of potential wells in the periodic direction of a supercell on relative shifting of passivating atoms at the edges is the origin of multiple band gap values in nanoribbons of the same width in a crystallographic orientation, although they carry practically the same ground state energy. The results are similar when calculations are extended from planar graphene to buckled silicene nanoribbons. Thus, the findings facilitate tuning of the electronic properties of quasi-one-dimensional materials such as bio-molecular chains, organic and inorganic nanoribbons by performing edge engineering. PMID:27808172
Origin of multiple band gap values in single width nanoribbons
NASA Astrophysics Data System (ADS)
Goyal, Deepika; Kumar, Shailesh; Shukla, Alok; Kumar, Rakesh
2016-11-01
Deterministic band gap in quasi-one-dimensional nanoribbons is prerequisite for their integrated functionalities in high performance molecular-electronics based devices. However, multiple band gaps commonly observed in graphene nanoribbons of the same width, fabricated in same slot of experiments, remain unresolved, and raise a critical concern over scalable production of pristine and/or hetero-structure nanoribbons with deterministic properties and functionalities for plethora of applications. Here, we show that a modification in the depth of potential wells in the periodic direction of a supercell on relative shifting of passivating atoms at the edges is the origin of multiple band gap values in nanoribbons of the same width in a crystallographic orientation, although they carry practically the same ground state energy. The results are similar when calculations are extended from planar graphene to buckled silicene nanoribbons. Thus, the findings facilitate tuning of the electronic properties of quasi-one-dimensional materials such as bio-molecular chains, organic and inorganic nanoribbons by performing edge engineering.
Soft phononic crystals with deformation-independent band gaps
NASA Astrophysics Data System (ADS)
Zhang, Pu; Parnell, William J.
2017-04-01
Soft phononic crystals have the advantages over their stiff counterparts of being flexible and reconfigurable. Normally, the band gaps of soft phononic crystals will be modified after deformation due to both geometric and constitutive nonlinearity. Indeed these are important properties that can be exploited to tune the dynamic properties of the material. However, in some instances, it may be that one wishes to deform the medium while retaining the band gap structure. A special class of soft phononic crystals is described here with band gaps that are independent or almost-independent of the imposed mechanical deformation, which enables the design of phononic crystals with robust performance. This remarkable behaviour originates from transformation elasticity theory, which leaves the wave equation and the eigenfrequencies invariant after deformation. The necessary condition to achieve such a property is that the Lagrangian elasticity tensor of the hyperelastic material should be constant, i.e. independent of deformation. It is demonstrated that incompressible neo-Hookean materials exhibit such a unique property. Semilinear materials also possess this property under special loading conditions. Phononic crystals composed of these two materials are studied theoretically and the predictions of invariance, or the manner in which the response deviates from invariance, are confirmed via numerical simulation.
Implications of mercury interactions with band-gap semiconductor oxides
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.
Band gap engineering and optical properties of tungsten trioxide
NASA Astrophysics Data System (ADS)
Ping, Yuan; Li, Yan; Rocca, Dario; Gygi, Francois; Galli, Giulia
2012-02-01
Tungsten trioxide (WO3) is a good photoanode material for water oxidation but it is not an efficient absorber of sunlight because of its large band gap (2.6 eV). Recently, stable clathrates of WO3 with interstitial N2 molecules were synthesized [1], which are isostructural to monoclinic WO3 but have a substantially smaller bang gap, 1.8 eV. We have studied the structural, electronic, an vibrational properties of N2-WO3 clathrates using ab-initio calculations and analyzed the physical origin of their gap reduction. We also studied the effect of atomic dopants, in particular rare gases. Substantial band gap reduction has been observed, especially in the case of doping with Xe, due to both electronic and structural effects. Absorption spectra have been computed by solving the Bethe-Salpeter Equation [2] to gain a thourough insight into the optical properties of pure and doped tungsten trioxide. [1] Q. Mi, Y. Ping, Y. Li., B.S. Brunschwig, G. Galli, H B. Gray, N S. Lewis (preprint) [2]D. Rocca, D. Lu and G. Galli, J. Chem. Phys. 133, 164109 (2010)
Band-gap and band-edge engineering of multicomponent garnet scintillators from first principles
Yadav, Satyesh K.; Uberuaga, Blas P.; Nikl, Martin; Jiang, Chao; Stanek, Christopher R.
2015-11-24
Complex doping schemes in R_{3}Al_{5}O_{12} (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 Lu_{3}B_{5}O_{12} where B is Al, Ga, In, As, and Sb, and R_{3}Al_{5}O_{12}, 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.
Electron elevator: Excitations across the band gap via a dynamical gap state
Lim, Anthony; Foulkes, W. M. C.; Horsfield, A. P.; Mason, D. R.; Schleife, A.; Draeger, E. W.; Correa, A. A.
2016-01-27
We use time-dependent density functional theory to study self-irradiated Si. We calculate the electronic stopping power of Si in Si by evaluating the energy transferred to the electrons per unit path length by an ion of kinetic energy from 1 eV to 100 keV moving through the host. Electronic stopping is found to be significant below the threshold velocity normally identified with transitions across the band gap. A structured crossover at low velocity exists in place of a hard threshold. Lastly, an analysis of the time dependence of the transition rates using coupled linear rate equations enables one of the excitation mechanisms to be clearly identified: a defect state induced in the gap by the moving ion acts like an elevator and carries electrons across the band gap.
Electron elevator: Excitations across the band gap via a dynamical gap state
Lim, Anthony; Foulkes, W. M. C.; Horsfield, A. P.; ...
2016-01-27
We use time-dependent density functional theory to study self-irradiated Si. We calculate the electronic stopping power of Si in Si by evaluating the energy transferred to the electrons per unit path length by an ion of kinetic energy from 1 eV to 100 keV moving through the host. Electronic stopping is found to be significant below the threshold velocity normally identified with transitions across the band gap. A structured crossover at low velocity exists in place of a hard threshold. Lastly, an analysis of the time dependence of the transition rates using coupled linear rate equations enables one of themore » excitation mechanisms to be clearly identified: a defect state induced in the gap by the moving ion acts like an elevator and carries electrons across the band gap.« less
Band gap engineering via doping: A predictive approach
Andriotis, Antonis N.; Menon, Madhu
2015-03-28
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 GaN{sub 1−x}Sb{sub x}, GaP{sub 1−x}Sb{sub x}, AlSb{sub 1−x}P{sub x}, AlP{sub 1−x}Sb{sub x}, and InP{sub 1−x}Sb{sub x}.
Hydrogen production by tuning the photonic band gap with the electronic band gap of TiO₂.
Waterhouse, G I N; Wahab, A K; Al-Oufi, M; Jovic, V; Anjum, D H; Sun-Waterhouse, D; Llorca, J; Idriss, H
2013-10-10
Tuning the photonic band gap (PBG) to the electronic band gap (EBG) of Au/TiO2 catalysts resulted in considerable enhancement of the photocatalytic water splitting to hydrogen under direct sunlight. Au/TiO2 (PBG-357 nm) photocatalyst exhibited superior photocatalytic performance under both UV and sunlight compared to the Au/TiO2 (PBG-585 nm) photocatalyst and both are higher than Au/TiO2 without the 3 dimensionally ordered macro-porous structure materials. The very high photocatalytic activity is attributed to suppression of a fraction of electron-hole recombination route due to the co-incidence of the PBG with the EBG of TiO2 These materials that maintain their activity with very small amount of sacrificial agents (down to 0.5 vol.% of ethanol) are poised to find direct applications because of their high activity, low cost of the process, simplicity and stability.
Transport in bilayer and trilayer graphene: band gap engineering and band structure tuning
NASA Astrophysics Data System (ADS)
Zhu, Jun
2014-03-01
Controlling the stacking order of atomically thin 2D materials offers a powerful tool to control their properties. Linearly dispersed bands become hyperbolic in Bernal (AB) stacked bilayer graphene (BLG). Both Bernal (ABA) and rhombohedral (ABC) stacking occur in trilayer graphene (TLG), producing distinct band structures and electronic properties. A symmetry-breaking electric field perpendicular to the sample plane can further modify the band structures of BLG and TLG. In this talk, I will describe our experimental effort in these directions using dual-gated devices. Using thin HfO2 film deposited by ALD as gate dielectric, we are able to apply large displacement fields D > 6 V/nm and observe the opening and saturation of the field-induced band gap Eg in bilayer and ABC-stacked trilayer graphene, where the conduction in the mid gap changes by more than six decades. Its field and temperature dependence highlights the crucial role played by Coulomb disorder in facilitating hopping conduction and suppressing the effect of Eg in the tens of meV regime. In contrast, mid-gap conduction decreases with increasing D much more rapidly in clean h-BN dual-gated devices. Our studies also show the evolution of the band structure in ABA-stacked TLG, in particular the splitting of the Dirac-like bands in large D field and the signatures of two-band transport at high carrier densities. Comparison to theory reveals the need for more sophisticated treatment of electronic screening beyond self-consistent Hartree calculations to accurately predict the band structures of trilayer graphene and graphenic materials in general.
Tolmachev, V; Perova, T; Moore, R
2005-10-17
A method of photonic band gap extension using mixing of periodic structures with two or more consecutively placed photonic crystals with different lattice constants is proposed. For the design of the structures with maximal photonic band gap extension the gap map imposition method is utilised. Optimal structures have been established and the gap map of photonic band gaps has been calculated at normal incidence of light for both small and large optical contrast and at oblique incidence of light for small optical contrast.
Behaviour of hydrogen in wide band gap oxides
Li, H.; Robertson, J.
2014-05-28
The defect formation energies and atomic geometries of interstitial hydrogen in its different charge states in a number of wide band gap oxides are calculated by the Heyd, Scuseria, Ernzerhof hybrid functional. As in semiconductors, two behaviours are found, it acts either as an amphoteric defect or as a shallow donor. There are large scale lattice relaxations between the different charge states for the case of the amphoteric defect. Interestingly, we find that the +/− transition level does have a good alignment below the vacuum level, as was found previously for tetrahedral semiconductors.
Band gap tuning of nickelates for photovoltaic applications
NASA Astrophysics Data System (ADS)
Chang, Lei; Wang, Le; You, Lu; Zhou, Yang; Fang, Liang; Wang, Shiwei; Wang, Junling
2016-11-01
Hybrid perovskites have achieved tremendous success as a light absorber in solar cells during the past few years. However, the stability issue casts shadow on their practical applications. Perovskite oxides may offer an alternative. In this study, the metal-insulator transition in perovskite neodymium nickelates (NdNiO3) is systematically tuned by adjusting the oxygen partial pressure during film growth. Room temperature insulating films with different band gaps are obtained. Testing photovoltaic cells have been prepared by combining the nickelates with Nb-doped SrTiO3, and photovoltaic performance has been optimized. Our study offers a new route for designing novel photovoltaic materials.
Six wave mixing process in photonic band gap
NASA Astrophysics Data System (ADS)
Sun, Yanyong; Rasheed Mahesar, Abdul; Wang, Zhiguo; Chen, Haixia; Zhang, Yunzhe; Gong, Rui; Zhang, Yanpeng
2017-07-01
For the first time, we have experimentally and theoretically researched the double dressing effect on the six wave mixing photonic band gap signal (SWM BGS), probe transmission signal (PTS) and fluorescence signal (FLS) in an inverted Y-type four level atomic system. We investigate the characteristics of the SMW BGS, PTS and FLS, which can be controlled by beam, power and detuning. At the same time, the relative phase which is caused by the incident angle of dressing beams plays a vital role in modulating the intensity of the SWM BGS, PTS and FLS. Such a scheme has potential applications in optical diodes, amplifiers and quantum information processing.
Femtosecond laser ablation of wide band-gap materials
NASA Astrophysics Data System (ADS)
Takayama, Hidetoshi; Maruyama, Toshiro
2012-11-01
A plasma model proposed by Jiang and Tsai was applied to the experimental results for wide band-gap materials. The model fairly well predicted the laser-fluence dependences of the hole depth and diameter. The analytical threshold fluence represented the pulse-duration dependence very well. However, the model was insufficient to express the crater shape and to predict the threshold fluence. Deviations from the measurements suggest that the effect of ponderomotive force should be taken into account to improve the expression for the crater shape and that the surface energy needed to be additionally taken into account to predict the threshold fluence quantitatively.
Widely tunable band gaps of graphdiyne: an ab initio study.
Koo, Jahyun; Park, Minwoo; Hwang, Seunghyun; Huang, Bing; Jang, Byungryul; Kwon, Yongkyung; Lee, Hoonkyung
2014-05-21
Functionalization of graphdiyne, a two-dimensional atomic layer of sp-sp(2) hybrid carbon networks, was investigated through first-principles calculations. Hydrogen or halogen atoms preferentially adsorb on sp-bonded carbon atoms rather than on sp(2)-bonded carbon atoms, forming sp(2)- or sp(3)-hybridization. The energy band gap of graphdiyne is increased from ~0.5 eV to ~5.2 eV through the hydrogenation or halogenation. Unlike graphene, segregation of adsorbing atoms is energetically unfavourable. Our results show that hydrogenation or halogenation can be utilized for modifying the electronic properties of graphdiyne for applications to nano-electronics and -photonics.
Photonic band gap spectra in Octonacci metamaterial quasicrystals
NASA Astrophysics Data System (ADS)
Brandão, E. R.; Vasconcelos, M. S.; Albuquerque, E. L.; Fulco, U. L.
2017-02-01
In this work we study theoretically the photonic band gap spectra for a one-dimensional quasicrystal made up of SiO2 (layer A) and a metamaterial (layer B) organized following the Octonacci sequence, where its nth-stage Sn is given by the inflation rule Sn =Sn - 1Sn - 2Sn - 1 for n ≥ 3 , with initial conditions S1 = A and S2 = B . The metamaterial is characterized by a frequency dependent electric permittivity ε(ω) and magnetic permeability μ(ω) . The polariton dispersion relation is obtained analytically by employing a theoretical calculation based on a transfer-matrix approach. A quantitative analysis of the spectra is then discussed, stressing the distribution of the allowed photonic band widths for high generations of the Octonacci structure, which depict a self-similar scaling property behavior, with a power law depending on the common in-plane wavevector kx .
Photonic band gap enhancement in frequency-dependent dielectrics.
Toader, Ovidiu; John, Sajeev
2004-10-01
We illustrate a general technique for evaluating photonic band structures in periodic d -dimensional microstructures in which the dielectric constant epsilon (omega) exhibits rapid variations with frequency omega . This technique involves the evaluation of generalized electromagnetic dispersion surfaces omega ( k--> ,epsilon) in a (d+1) -dimensional space consisting of the physical d -dimensional space of wave vectors k--> and an additional dimension defined by the continuous, independent, variable epsilon . The physical band structure for the photonic crystal is obtained by evaluating the intersection of the generalized dispersion surfaces with the "cutting surface" defined by the function epsilon (omega) . We apply this method to evaluate the band structure of both two- and three-dimensional (3D) periodic microstructures. We consider metallic photonic crystals with free carriers described by a simple Drude conductivity and verify the occurrence of electromagnetic pass bands below the plasma frequency of the bulk metal. We also evaluate the shift of the photonic band structure caused by free carrier injection into semiconductor-based photonic crystals. We apply our method to two models in which epsilon (omega) describes a resonant radiation-matter interaction. In the first model, we consider the addition of independent, resonant oscillators to a photonic crystal with an otherwise frequency-independent dielectric constant. We demonstrate that for an inhomogeneously broadened distribution of resonators impregnated within an inverse opal structure, the full 3D photonic band gap (PBG) can be considerably enhanced. In the second model, we consider a coupled resonant oscillator mode in a photonic crystal. When this mode is an optical phonon, there can be a synergetic interplay between the polaritonic resonance and the geometrical scattering resonances of the structured dielectric, leading to PBG enhancement. A similar effect may arise when resonant atoms that are
3-D phononic crystals with ultra-wide band gaps
NASA Astrophysics Data System (ADS)
Lu, Yan; Yang, Yang; Guest, James K.; Srivastava, Ankit
2017-02-01
In this paper gradient based topology optimization (TO) is used to discover 3-D phononic structures that exhibit ultra-wide normalized all-angle all-mode band gaps. The challenging computational task of repeated 3-D phononic band-structure evaluations is accomplished by a combination of a fast mixed variational eigenvalue solver and distributed Graphic Processing Unit (GPU) parallel computations. The TO algorithm utilizes the material distribution-based approach and a gradient-based optimizer. The design sensitivity for the mixed variational eigenvalue problem is derived using the adjoint method and is implemented through highly efficient vectorization techniques. We present optimized results for two-material simple cubic (SC), body centered cubic (BCC), and face centered cubic (FCC) crystal structures and show that in each of these cases different initial designs converge to single inclusion network topologies within their corresponding primitive cells. The optimized results show that large phononic stop bands for bulk wave propagation can be achieved at lower than close packed spherical configurations leading to lighter unit cells. For tungsten carbide - epoxy crystals we identify all angle all mode normalized stop bands exceeding 100%, which is larger than what is possible with only spherical inclusions.
3-D phononic crystals with ultra-wide band gaps
Lu, Yan; Yang, Yang; Guest, James K.; Srivastava, Ankit
2017-01-01
In this paper gradient based topology optimization (TO) is used to discover 3-D phononic structures that exhibit ultra-wide normalized all-angle all-mode band gaps. The challenging computational task of repeated 3-D phononic band-structure evaluations is accomplished by a combination of a fast mixed variational eigenvalue solver and distributed Graphic Processing Unit (GPU) parallel computations. The TO algorithm utilizes the material distribution-based approach and a gradient-based optimizer. The design sensitivity for the mixed variational eigenvalue problem is derived using the adjoint method and is implemented through highly efficient vectorization techniques. We present optimized results for two-material simple cubic (SC), body centered cubic (BCC), and face centered cubic (FCC) crystal structures and show that in each of these cases different initial designs converge to single inclusion network topologies within their corresponding primitive cells. The optimized results show that large phononic stop bands for bulk wave propagation can be achieved at lower than close packed spherical configurations leading to lighter unit cells. For tungsten carbide - epoxy crystals we identify all angle all mode normalized stop bands exceeding 100%, which is larger than what is possible with only spherical inclusions. PMID:28233812
Wide band gap gallium arsenide nanoparticles fabricated using plasma method
Jain, D.; Mangla, O.; Roy, S.
2016-05-23
In this paper, we have reported the fabrication of gallium arsenide (GaAs) nanoparticles on quartz placed at distance of 4.0 cm, 5.0 cm and 6.0 cm, respectively from top of anode. The fabrication has been carried out by highly energetic and high fluence ions of GaAs produced by hot, dense and extremely non-equilibrium plasma in a modified dense plasma focus device. GaAs nanoparticles have mean size of about 23 nm, 16 nm and 14 nm for deposition at a distance of 4.0 cm, 5.0 cm and 6.0 cm, respectively. The nanoparticles are crystalline in nature as evident from X-ray diffraction patterns. The band gap of nanoparticles is found to increase from 1.425 eV to 5.37 eV at 4.0 cm distance, which further increases as distance increases. The wide band gap observed for fabricated GaAs nanoparticles suggest the possible applications of nanoparticles in laser systems.
Plasmon-pole models affect band gaps in GW calculations
NASA Astrophysics Data System (ADS)
Larson, Paul; Wu, Zhigang
2013-03-01
Density functional theory calculations have long been known to underestimate the band gaps in semiconductors. Significant improvements have been made by using GW calculations that uses the self energy, defined as the product of the Green function (G) and screened Coulomb exchange (W). However, many approximations are made in the GW method, specifically the plasmon-pole approximation. This approximation replaces the integration necessary to produce W with a simple approximation to the inverse dielectric function. Four different plasmon-pole approximations have been tested using the tight-binding program ABINIT: Godby-Needs, Hybertsen-Louie, von der Linden-Horsch, and Engel-Farid. For many materials, the differences in the GW band gaps for the different plasmon-pole models are negligible, but for systems with localized electrons, the difference can be larger than 1 eV. The plasmon-pole approximation is generally chosen to best agree with experimental data, but this is misleading in that this ignores all of the other approximations used in the GW method. Improvements in plasmon-pole models in GW can only come about by trying to reproduce the results of the numerical integration rather than trying to reproduce experimental results.
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.
Graded band gap GaInNAs solar cells
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.
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.
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
Computational investigation on tunable optical band gap in armchair polyacenes
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.
Observation of optically induced transparency in a micro-cavity
NASA Astrophysics Data System (ADS)
Zheng, Yuanlin; Cao, Jianjun; Wan, Wenjie
2016-03-01
We report on the observation of optically induced transparency (OIT) in a compact microresonator in an ambient environment by introducing a four-wave mixing gain to nonlinearly couple two separated resonances of the micro-cavity. Its optical-controlling capacity and non-reciprocity characteristics at the transparency windows are also demonstrated. Active-controlling of the OIT can be achieved by varying a strong pump beam, while a small frequency-detuning of the pump can lead to a Fano-like asymmetric resonance justifying the interference nature of OIT. Furthermore, OIT observed here is a non-reciprocal one, since FWM gain is a unidirectional one owing to the conservation law of momentum.
Nanoscale Studies of Energy Band Gaps and Band Offsets in Compound Semiconductor Heterostructures
NASA Astrophysics Data System (ADS)
Chang, Alexander S.
The identification of the precise band offsets at semiconductor interfaces is crucially important for the successful development of electronic and optoelectronic devices. However, issues at the interfaces, such as strain or defects, needs to be investigated for precise band tuning of semiconductor heterostructures. In this dissertation, the nanometer-scale structural and electronic properties of InGaAs(Sb)N/GaAs interfaces, InGaN/GaN QDs, and GaSb/GaAs QDs are investigated using a combination of XSTM and STS. The influence of Sb incorporation on the InGaAs(Sb)N/GaAs band alignment is investigated. At the InGaAsN/GaAs (InGaAsSbN/GaAs) interfaces, type II (type I) band offsets are observed, due to strain-induced splitting of the valence band and the incorporation of Sb. Band tuning of both conduction and valence band edges with the incorporation of Sb can be used to engineer the band structure with strong confinement of electrons and holes in the InGaAsSbN quantum well layer, which is promising for light emitting applications. The influence of the growth substrate on InGaN/GaN QD formation and properties is examined. The QD density, dimension, and band gaps are compared for different InGaN QDs on free-standing GaN or GaN/AlN/sapphire substrates. We present different sources using nucleation on different substrates, and discuss their influences on the electronic band structure. Our work suggests that a wide variety of InGaN QD dimension, density, and band structure can be achieved by using different starting substrate and number of layers of InGaN QD stacks. Furthermore, the influence of strain and dislocation on the GaSb/GaAs QD band alignment is investigated using both experimental and computational tools. A combination of cross-sectional transmission electron microscopy (XTEM), XSTM, and STS reveals the formation of misfit dislocations and both coherent and semi-coherent clustered QDs, independent of Sb- vs. As-termination of the GaAs surface. Furthermore, finite
Acoustic band gaps due to diffraction modes in two-dimensional phononic crystals
NASA Astrophysics Data System (ADS)
Kang, Hwi Suk; Lee, Kang Il; Yoon, Suk Wang
2017-06-01
In this study, we experimentally and theoretically investigated acoustic band gap control with diffraction modes in two-dimensional (2D) phononic crystals (PCs) consisting of periodic arrays of stainless steel (SS) rods immersed in water. We could classify the acoustic band gaps into two types with diffraction modes in the reflection region, and control the center frequencies of the band gaps by varying the vertical lattice constants. Pressure transmission coefficients and acoustic pressure fields were calculated using the finite element method (FEM), to classify and control the acoustic band gaps. As the vertical lattice constants were varied, the center frequencies of the band gaps, where only normal reflection occurred, were almost constant while those of the band gaps, where additional reflected waves with different propagation directions occurred, decreased with increasing the vertical lattice constants. This work can be used to manipulate acoustic band gap adding, splitting, and shifting.
Photonic band gaps structure properties of two-dimensional function photonic crystals
NASA Astrophysics Data System (ADS)
Ma, Ji; Wang, Zhi-Guo; Liu, Xiao-Jing; Zhang, Si-Qi; Liang, Yu; Wu, Xiang-Yao
2017-05-01
The tunable two-dimensional photonic crystals band gap, absolute photonic band gap and semi-Dirac point are beneficial to designing the novel optical devices. In this paper, tunable photonic band gaps structure was realized by a new type two-dimensional function photonic crystals, which dielectric constants of medium columns are functions of space coordinates. However for the two-dimensional conventional photonic crystals the dielectric constant does not change with space coordinates. As the parameter adjustment, we found that the photonic band gaps structures are dielectric constant function coefficient, medium columns radius, dielectric constant function form period number and pump light intensity dependent, namely, the photonic band gaps position and width can be tuned. we also obtained absolute photonic band gaps and semi-Dirac point in the photonic band gaps structures of two-dimensional function photonic crystals. These results provide an important theoretical foundation for design novel optical devices.
Inter-band optoelectronic properties in quantum dot structure of low band gap III-V semiconductors
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.
Unfolding the band structure of non-crystalline photonic band gap materials
NASA Astrophysics Data System (ADS)
Tsitrin, Samuel; Williamson, Eric Paul; Amoah, Timothy; Nahal, Geev; Chan, Ho Leung; Florescu, Marian; Man, Weining
2015-08-01
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.
Unfolding the band structure of non-crystalline photonic band gap materials.
Tsitrin, Samuel; Williamson, Eric Paul; Amoah, Timothy; Nahal, Geev; Chan, Ho Leung; Florescu, Marian; Man, Weining
2015-08-20
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.
Unfolding the band structure of non-crystalline photonic band gap materials
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
Hydrogen production by Tuning the Photonic Band Gap with the Electronic Band Gap of TiO2
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
Band Gap Engineering and Layer-by-Layer Band Gap Mapping of Selenium-doped Molybdenum Disulfide
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.
Single-junction solar cells with the optimum band gap for terrestrial concentrator applications
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.
The band gap variation of a two dimensional binary locally resonant structure in thermal environment
NASA Astrophysics Data System (ADS)
Li, Zhen; Wang, Xian; Li, Yue-ming
2017-01-01
In this study, the numerical investigation of thermal effect on band gap dynamical characteristic for a two-dimensional binary structure composed of aluminum plate periodically filled with nitrile rubber cylinder is presented. Initially, the band gap of the binary structure variation trend with increasing temperature is studied by taking the softening effect of thermal stress into account. A breakthrough is made which found the band gap being narrower and shifting to lower frequency in thermal environment. The complete band gap which in higher frequency is more sensitive to temperature that it disappears with temperature increasing. Then some new transformed models are created by changing the height of nitrile rubber cylinder from 1mm to 7mm. Simulations show that transformed model can produce a wider band gap (either flexure or complete band gap). A proper forbidden gap of elastic wave can be utilized in thermal environment although both flexure and complete band gaps become narrower with temperature. Besides that, there is a zero-frequency flat band appearing in the first flexure band, and it becomes broader with temperature increasing. The band gap width decreases trend in thermal environment, as well as the wider band gap induced by the transformed model with higher nitrile rubber cylinder is useful for the design and application of phononic crystal structures in thermal environment.
Half-oxidized phosphorene: band gap and elastic properties modulation.
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.
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.
Introducing Defects in Photonic Band-Gap (PBG) Crystals
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.
Radiation Bandwidth Improvement of Electromagnetic Band Gap Cavity Antenna
NASA Astrophysics Data System (ADS)
Chaabane, Abdelhalim; Djahli, Farid; Attia, Hussein; Denidni, Tayeb. A.
2017-09-01
In this paper, an electromagnetic band gap cavity antenna with improved radiation and impedance bandwidths is presented. The proposed antenna is constructed by placing a triple-layer heterogeneous printed-unprinted partially reflective surface (PRS) above a primary aperture-coupled patch antenna. The PRS unit-cell provides a positive gradient reflection phase behavior over the desired frequency range. A prototype antenna is fabricated and measured that highlighted its ability to achieve 3-dB gain bandwidth of about 35.9 %, from 7.93 GHz to 11.4 GHz, with a peak gain of 14.25 dBi at 8.5 GHz. In addition, the impedance bandwidth is 40.32 %, from 7.9 GHz to 11.89 GHz. Thus, the designed antenna outperforms many other competitors for improving the radiation bandwidth of planar antennas with the same presented concept.
Trapping of coherence and entanglement in photonic band-gaps
NASA Astrophysics Data System (ADS)
Feng, Ling-Juan; Zhang, Ying-Jie; Xing, Gui-Chao; Xia, Yun-Jie; Gong, Shang-Qing
2017-02-01
We investigate the coherence trapping of a two-level atom transversally interacting with a reservoir with a photonic band-gap structure function. We then focus on the multipartite entanglement dynamics via genuinely multipartite concurrence among N independent atoms each locally coupled with its own reservoir. By considering the Lorentzian width and the system size, we find that for the resonant and near-resonant conditions, the increase of Lorentzian width and the decrease of system size can lead to the occurrence of coherence trapping and entanglement trapping. By choosing the multipartite GHZ state as atomic initial state, we show that the multipartite entanglement may exhibit entanglement sudden death depending on the initial condition and the system size. In addition, we also analyze how the crossover behaviors of two dynamical regimes are influenced by the Lorentzian width and the weight ratio, in terms of the non-Markovianity.
Recent progress on photonic band gap accelerator cavities
Smith, D.R.; Li, D.; Vier, D.C.; Kroll, N. |; Schultz, S.; Wang, H.
1997-03-01
We report on the current status of our program to apply Photonic Band Gap (PBG) concepts to produce novel high-energy, high-intensity accelerator cavities. The PBG design on which we have concentrated our inital efforts consists of a square array of metal cylinders, terminated by conducting or superconducting sheets, and surrounded by microwave absorber on the periphery of the structure. A removed cylinder from the center of the array constitutes a site defect where a localized electromagnetic mode can occur. In previous work, we have proposed that this structure could be utilized as an accelerator cavity, with advantageous properties over conventional cavity designs. In the present work, we present further studies, including MAFIA-based numerical calculations and experimental measurements, demonstrating the feasibility of using the proposed structure in a real accelerator application. {copyright} {ital 1997 American Institute of Physics.}
Recent progress on photonic band gap accelerator cavities
Smith, D.R.; Li, D.; Vier, D.C.
1997-02-01
We report on the current status of our program to apply Photonic Band Gap (PBG) concepts to produce novel high-energy, high-intensity accelerator cavities. The PBG design on which we have concentrated our initial efforts consists of a square array of metal cylinders, terminated by conducting or superconducting sheets, and surrounded by microwave absorber on the periphery of the structure. A removed cylinder from the center of the array constitutes a site defect where a localized electromagnetic mode can occur. In previous work, we have proposed that this structure could be utilized as an accelerator cavity, with advantageous properties over conventional cavity designs. In the present work, we present further studies, including MAFIA-based numerical calculations and experimental measurements, demonstrating the feasibility of using the proposed structure in a real accelerator application.
Design and Analysis of Planar Photonic Band Gap Devices
NASA Astrophysics Data System (ADS)
Tabatadze, V.; Bijamov, A., Jr.; Kakulia, D.; Saparishvili, G.; Kakulia, D.; Zaridze, R.; Hafner, Ch.; Erni, D.
2008-12-01
The need for a highly efficient numerical simulation platform for designing photonic band gap (PBG) structures is outlined in the context of various functional device topologies. In this paper we therefore introduce the Method of Auxiliary Sources (MAS) as a semi-analytical, frequency-domain method for computational optics, which has already proven its accuracy and efficiency in various other fields of electrodynamics. The proposed software package provides an easy-to-handle approach to full-wave analysis of two-dimensional (2D) PBG circuits, PBG-based antennas as well as to dense-integrated optics components that contain optical waveguides, scatterers, resonators and other functional elements. Experimental verifications of the numerical results have been conducted along large-scale prototypes in the microwave frequency range for several device topologies.
Voltage-matched, monolithic, multi-band-gap devices
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.
Voltage-Matched, Monolithic, Multi-Band-Gap Devices
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.
Asymmetric band gaps in a Rashba film system
NASA Astrophysics Data System (ADS)
Carbone, C.; Moras, P.; Sheverdyaeva, P. M.; Pacilé, D.; Papagno, M.; Ferrari, L.; Topwal, D.; Vescovo, E.; Bihlmayer, G.; Freimuth, F.; Mokrousov, Y.; Blügel, S.
2016-03-01
The joint effect of exchange and Rashba spin-orbit interactions is examined on the surface and quantum well states of Ag2Bi -terminated Ag films grown on ferromagnetic Fe(110). The system displays a particular combination of time-reversal and translational symmetry breaking that strongly influences its electronic structure. Angle-resolved photoemission reveals asymmetric band-gap openings, due to spin-selective hybridization between Rashba-split surface states and exchange-split quantum well states. This results in an unequal number of states along positive and negative reciprocal space directions. We suggest that the peculiar asymmetry of the discovered electronic structure can have significant influence on spin-polarized transport properties.
Asymmetric band gaps in a Rashba film system
Carbone, C.; Moras, P.; Sheverdyaeva, P. M.; Pacilé, D.; Papagno, M.; Ferrari, L.; Topwal, D.; Vescovo, E.; Bihlmayer, G.; Freimuth, F.; Mokrousov, Y.; Blügel, S.
2016-03-01
The joint effect of exchange and Rashba spin-orbit interactions is examined on the surface and quantum well states of Ag _{2} Bi -terminated Ag films grown on ferromagnetic Fe(110). The system displays a particular combination of time-reversal and translational symmetry breaking that strongly influences its electronic structure. Angle-resolved photoemission reveals asymmetric band-gap openings, due to spin-selective hybridization between Rashba-split surface states and exchange-split quantum well states. This results in an unequal number of states along positive and negative reciprocal space directions. We suggest that the peculiar asymmetry of the discovered electronic structure can have significant influence on spin-polarized transport properties.
Phononic Band Gaps in 2D Quadratic and 3D Cubic Cellular Structures
Warmuth, Franziska; Körner, Carolin
2015-01-01
The static and dynamic mechanical behaviour of cellular materials can be designed by the architecture of the underlying unit cell. In this paper, the phononic band structure of 2D and 3D cellular structures is investigated. It is shown how the geometry of the unit cell influences the band structure and eventually leads to full band gaps. The mechanism leading to full band gaps is elucidated. Based on this knowledge, a 3D cellular structure with a broad full band gap is identified. Furthermore, the dependence of the width of the gap on the geometry parameters of the unit cell is presented. PMID:28793713
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.
Spin asymmetric band gap opening in graphene by Fe adsorption
NASA Astrophysics Data System (ADS)
del Castillo, E.; Cargnoni, F.; Achilli, S.; Tantardini, G. F.; Trioni, M. I.
2015-04-01
The adsorption of Fe atom on graphene is studied by first-principles Density Functional Theory. The structural, electronic, and magnetic properties are analyzed at different coverages, all preserving C6v symmetry for the Fe adatom. We observed that binding energies, magnetic moments, and adsorption distances rapidly converge as the size of the supercell increases. Among the considered supercells, those constituted by 3n graphene unit cells show a very peculiar behavior: the adsorption of a Fe atom induces the opening of a spin-dependent gap in the band structure. In particular, the gap amounts to tenths of eV in the majority spin component, while in the minority one it has a width of about 1 eV for the 3 × 3 supercell and remains significant even at very low coverages (0.25 eV for θ ≃ 2%). The charge redistribution upon Fe adsorption has also been analyzed according to state of the art formalisms indicating an appreciable charge transfer from Fe to the graphene layer.
Moiré band model and band gaps of graphene on hexagonal boron nitride
NASA Astrophysics Data System (ADS)
Jung, Jeil; Laksono, Evan; DaSilva, Ashley M.; MacDonald, Allan H.; Mucha-Kruczyński, Marcin; Adam, Shaffique
2017-08-01
Nearly aligned graphene on hexagonal boron nitride (G/BN) can be accurately modeled by a Dirac Hamiltonian perturbed by smoothly varying moiré pattern pseudospin fields. Here, we present the moiré-band model of G/BN for arbitrary small twist angles under a framework that combines symmetry considerations with input from ab initio calculations. Our analysis of the band gaps at the primary and secondary Dirac points highlights the role of inversion symmetry breaking contributions of the moiré patterns, leading to primary Dirac point gaps when the moiré strains give rise to a finite average mass, and to secondary gaps when the moiré pseudospin components are mixed appropriately. The pseudomagnetic strain fields, which can reach values of up to ˜40 T near symmetry points in the moiré cell stem almost entirely from virtual hopping and dominate over the contributions arising from bond length distortions due to the moiré strains.
Modeling of Photonic Band Gap Crystals and Applications
El-Kady, Ihab Fathy
2002-01-01
In this work, the authors have undertaken a theoretical approach to the complex problem of modeling the flow of electromagnetic waves in photonic crystals. The focus is to address the feasibility of using the exciting phenomena of photonic gaps (PBG) in actual applications. The authors start by providing analytical derivations of the computational electromagnetic methods used in their work. They also present a detailed explanation of the physics underlying each approach, as well as a comparative study of the strengths and weaknesses of each method. The Plane Wave expansion, Transfer Matrix, and Finite Difference time Domain Methods are addressed. They also introduce a new theoretical approach, the Modal Expansion Method. They then shift the attention to actual applications. They begin with a discussion of 2D photonic crystal wave guides. The structure addressed consists of a 2D hexagonal structure of air cylinders in a layered dielectric background. Comparison with the performance of a conventional guide is made, as well as suggestions for enhancing it. The studies provide an upper theoretical limit on the performance of such guides, as they assumed no crystal imperfections and non-absorbing media. Next, they study 3D metallic PBG materials at near infrared and optical wavelengths. The main objective is to study the importance of absorption in the metal and the suitability of observing photonic band gaps in such structures. They study simple cubic structures where the metallic scatters are either cubes or interconnected metallic rods. Several metals are studied (aluminum, gold, copper, and silver). The effect of topology is addressed and isolated metallic cubes are found to be less lossy than the connected rod structures. The results reveal that the best performance is obtained by choosing metals with a large negative real part of the dielectric function, together with a relatively small imaginary part. Finally, they point out a new direction in photonic crystal
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
Ultra-wide acoustic band gaps in pillar-based phononic crystal strips
NASA Astrophysics Data System (ADS)
Coffy, Etienne; Lavergne, Thomas; Addouche, Mahmoud; Euphrasie, Sébastien; Vairac, Pascal; Khelif, Abdelkrim
2015-12-01
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.
Ultra-wide acoustic band gaps in pillar-based phononic crystal strips
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.
2014-08-01
enhanced UWB monopole antenna 4. Electromagnetic Band Gap Surface (EBG) Design EBG surfaces act as perfect magnetic conductors (PMCs) at a resonance...Enhanced Ultra-Wideband ( UWB ) Circular Monopole Antenna with Electromagnetic Band Gap (EBG) Surface and Director by Amir I Zaghloul, Youn M...DATES COVERED (From - To) 4. TITLE AND SUBTITLE Enhanced Ultra-Wideband ( UWB ) Circular Monopole Antenna with Electromagnetic Band Gap (EBG
Simulation Analysis of a Strip Dipole Excited Electromagnetic Band-Gap (EBG) Structure
2015-07-01
ARL-TR-7337 ● JULY 2015 US Army Research Laboratory Simulation Analysis of a Strip Dipole Excited Electromagnetic Band-Gap (EBG...Simulation Analysis of a Strip Dipole Excited Electromagnetic Band-Gap (EBG) Structure by Seth A McCormick and William O Coburn Sensors and...4/2015 4. TITLE AND SUBTITLE Simulation Analysis of a Strip Dipole Excited Electromagnetic Band-Gap (EBG) Structure 5a. CONTRACT NUMBER 5b
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.
Tuning and switching of band gap of the periodically undulated beam by the snap through buckling
NASA Astrophysics Data System (ADS)
Li, Y.; Xu, Y. L.
2017-05-01
We propose highly tuning and switching band gaps of phononic crystals through the snap through buckling by investigating wave propagation in a designed tractable undulated beam with single material and periodically arched shape. A series of numerical analyses are conducted to offer a thorough understanding of the evolution of the band gaps as a function of the vertical applied load. We find out that the interesting snap through buckling induced by the vertical load can alter the width of the band gap of the undulated beam dramatically, even switch them on and off. Our researches show an effective strategy to tune the band gaps of phononic crystals through the snap through buckling behavior.
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.
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
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
Pattern reconfigurable antenna using electromagnetic band gap structure
NASA Astrophysics Data System (ADS)
Ismail, M. F.; Rahim, M. K. A.; Majid, H. A.; Hamid, M. R.; Yusoff, M. F. M.; Dewan, R.
2017-01-01
In this paper, a single rectangular patch antenna incorporated with an array of electromagnetic band gap (EBG) structures is proposed. The proposed antenna features radiation pattern agility by means of connecting the shorting pin vias to the EBG unit cells. The proposed design consists of 32 mm × 35.5 mm rectangular patch antenna and 10.4-mm-square mushroom-like EBG unit cells. The EBGs are placed at both sides of the antenna radiating patch and located on the thicker substrate of thickness, h. The copper tape which represents the PIN diode is used to control the connection between the EBG's via and the ground plane as reconfigurable mechanism of the antenna. The simulated result shows by switching the ON and OFF EBG structures in either sides or both, the directional radiation pattern can be tilted from 0 to +14°. The proposed antenna exhibits 7.2 dB realized gain at 2.42 GHz. The parametric study on EBG and antenna is also discussed.
Photonic-band-gap traveling-wave gyrotron amplifier.
Nanni, E A; Lewis, S M; Shapiro, M A; Griffin, R G; Temkin, R J
2013-12-06
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.
Laser micro-cutting of wide band gap materials
NASA Astrophysics Data System (ADS)
Savriama, Guillaume; Jarry, Vincent; Barreau, Laurent; Boulmer-Leborgne, Chantal; Semmar, Nadjib
2012-07-01
This paper investigates laser micro cutting of wide band gap materials for semiconductor industry purposes. Laser is an alternative to blade sawing for hard materials such as sapphire (α-Al2O3) and silicon carbide (SiC) which are useful for new functions. An ultraviolet (355 nm) diodepumped solid-state (DPSS) nanosecond laser is used in this investigation. The properties of the materials are analyzed by the means of ellipsometry and X-ray diffraction in order to understand laser/matter interaction physics. The effect of pulse energy and feed rate (scanning speed) is studied on the depth of the cutting street of α-Al2O3 and SiC. The depth of the grooves increases with laser energy (10 to 147.5 μJ/pulse with typical frequencies of 40 to 160 kHz) It decreases with the feed rate (10 to 150 mm/s) until saturation except for certain conditions for α-Al2O3. Indeed, results show periodic patterns produced by phase explosion that can influence on the achieved depth. The shape, size and periodicity of the recast material depend on the feed rate and the laser beam frequency. Photothermal ablation is the main removal mechanism for both materials although some evidences of photo-ionization for SiC can be observed.
Photonic-Band-Gap Traveling-Wave Gyrotron Amplifier
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
Deep-subwavelength plasmonic-photonic hybrid band gap opening by acoustic Lamb waves
NASA Astrophysics Data System (ADS)
Hsu, Jin-Chen; Shih, Jheng-Hong; Lin, Tzy-Rong
2017-07-01
In this letter, the efficient generation of tunable optical band gaps with the help of acousto-optic (AO) interactions in the deep subwavelength regime is proposed. The optical system consists of a thin dielectric slab and a metal surface separated by a nanoscale air gap. This structure allowed for the confinement of hybridized plasmonic-photonic gap modes, which are highly guided within the air gap. The enhanced AO interaction originated from the disturbance of the acoustic Lamb waves of the slab that can strongly boost the AO interface effect and scatter the optical fields. Therefore, wide optical band gaps and forbidden transmissions were observed in hybrid gap modes at telecommunication wavelengths.
Narrow Band Gap Lead Sulfide Hole Transport Layers for Quantum Dot Photovoltaics.
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.
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
Stacking orders induced direct band gap in bilayer MoSe2-WSe2 lateral heterostructures
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
Maximizing phononic band gaps in piezocomposite materials by means of topology optimization.
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.
NASA Astrophysics Data System (ADS)
Gorelik, V. S.; Voinov, Yu. P.; Shchavlev, V. V.; Bi, Dongxue; Shang, Guo Liang; Fei, Guang Tao
2016-12-01
Mesoporous one-dimensional photonic crystals based on aluminum oxide have been synthesized by electrochemical etching method. Reflection spectra of the obtained mesoporous samples in a wide spectral range that covers several band gaps are presented. Microscopic parameters of photonic crystals are calculated and corresponding reflection spectra for the first six band gaps are presented.
NASA Astrophysics Data System (ADS)
Alatas, Husin; Sumaryada, Tony I.; Ahmad, Faozan
2015-01-01
We have investigated the characteristics of local density of optical states (LDOS) at photonic band gap resonant wavelength of an asymmetric waveguide grating based on Green's function formulation. It is found that the LDOS of the considered structure exhibits different characteristics in its localization between the upper and lower resonant wavelengths of the corresponding photonic band gap edges.
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.
Simultaneous existence of phononic and photonic band gaps in periodic crystal slabs.
Pennec, Y; Djafari Rouhani, B; El Boudouti, E H; Li, C; El Hassouani, Y; Vasseur, J O; Papanikolaou, N; Benchabane, S; Laude, V; Martinez, A
2010-06-21
We discuss the simultaneous existence of phononic and photonic band gaps in a periodic array of holes drilled in a Si membrane. We investigate in detail both the centered square lattice and the boron nitride (BN) lattice with two atoms per unit cell which include the simple square, triangular and honeycomb lattices as particular cases. We show that complete phononic and photonic band gaps can be obtained from the honeycomb lattice as well as BN lattices close to honeycomb. Otherwise, all investigated structures present the possibility of a complete phononic gap together with a photonic band gap of a given symmetry, odd or even, depending on the geometrical parameters.
Simultaneous two-dimensional phononic and photonic band gaps in opto-mechanical crystal slabs.
Mohammadi, Saeed; Eftekhar, Ali A; Khelif, Abdelkrim; Adibi, Ali
2010-04-26
We demonstrate planar structures that can provide simultaneous two-dimensional phononic and photonic band gaps in opto-mechanical (or phoxonic) crystal slabs. Different phoxonic crystal (PxC) structures, composed of square, hexagonal (honeycomb), or triangular arrays of void cylindrical holes embedded in silicon (Si) slabs with a finite thickness, are investigated. Photonic band gap (PtBG) maps and the complete phononic band gap (PnBG) maps of PxC slabs with different radii of the holes and thicknesses of the slabs are calculated using a three-dimensional plane wave expansion code. Simultaneous phononic and photonic band gaps with band gap to midgap ratios of more than 10% are shown to be readily obtainable with practical geometries in both square and hexagonal lattices, but not for the triangular lattice.
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.
Band-gap modulation of graphane-like SiC nanoribbons under uniaxial elastic strain
NASA Astrophysics Data System (ADS)
Gao, Ben-Ling; Xu, Qing-Qiang; Ke, San-Huang; Xu, Ning; Hu, Guang; Wang, Yanzong; Liang, Feng; Tang, Yalu; Xiong, Shi-Jie
2014-01-01
The band-gap modulation of zigzag and armchair graphane-like SiC nanoribbons (GSiCNs) under uniaxial elastic strain is investigated using the density functional theory. The results show that band gap of both structures all decreases when being compressed or tensed. In compression, both zigzag and armchair GSiCNs are semiconductors with a direct band gap. However, in tension, the armchair GSiCNs undergo a direct-to-indirect band-gap transition but the zigzag GSiCNs still have a direct band gap. These results are also proved by HSE06 method. This implies a potential application of the graphane-like SiC nanoribbons in the future pressure sensor and optical electronics nanodevices.
Carrier plasmon induced nonlinear band gap renormalization in two-dimensional semiconductors.
Liang, Yufeng; Yang, Li
2015-02-13
In reduced-dimensional semiconductors, doping-induced carrier plasmons can strongly couple with quasiparticle excitations, leading to a significant band gap renormalization. However, the physical origin of this generic effect remains obscure. We develop a new plasmon-pole theory that efficiently and accurately captures this coupling. Using monolayer MoS(2) and MoSe(2) as prototype two-dimensional (2D) semiconductors, we reveal a striking band gap renormalization above 400 meV and an unusual nonlinear evolution of their band gaps with doping. This prediction significantly differs from the linear behavior that is observed in one-dimensional structures. Notably, our predicted band gap renormalization for MoSe(2) is in excellent agreement with recent experimental results. Our developed approach allows for a quantitative understanding of many-body interactions in general doped 2D semiconductors and paves the way for novel band gap engineering techniques.
Tuning Ferritin’s band gap through mixed metal oxide nanoparticle formation
NASA Astrophysics Data System (ADS)
Olsen, Cameron R.; Embley, Jacob S.; Hansen, Kameron R.; Henrichsen, Andrew M.; Peterson, J. Ryan; Colton, John S.; Watt, Richard K.
2017-05-01
This study uses the formation of a mixed metal oxide inside ferritin to tune the band gap energy of the ferritin mineral. The mixed metal oxide is composed of both Co and Mn, and is formed by reacting aqueous Co2+ with {{{{MnO}}}4}- in the presence of apoferritin. Altering the ratio between the two reactants allowed for controlled tuning of the band gap energies. All minerals formed were indirect band gap materials, with indirect band gap energies ranging from 0.52 to 1.30 eV. The direct transitions were also measured, with energy values ranging from 2.71 to 3.11 eV. Tuning the band gap energies of these samples changes the wavelengths absorbed by each mineral, increasing ferritin’s potential in solar-energy harvesting. Additionally, the success of using {{{{MnO}}}4}- in ferritin mineral formation opens the possibility for new mixed metal oxide cores inside ferritin.
Observation of variable hybridized-band gaps in Eu-intercalated graphene.
Sung, Sijin; Kim, Sooran; Lee, Paengro; Kim, Jingul; Ryu, Min-Tae; Park, Heemin; Kim, Kyoo; Min, Byung; Chung, Jinwook
2017-03-27
We report europium (Eu)-induced changes in the π-band of graphene (G) formed on 6H-SiC(0001) surface by a combined study of photoemission measurements and density functional theory (DFT) calculations. Our photoemission data reveal that Eu intercalates upon annealing at 120 °C into the region between graphene and buffer layer (BL) to form a G/Eu/BL system, where a band gap of 0.29 eV opens at room temperature. This band gap is found to increase further to 0.48 eV upon cooling down to 60 K. Our DFT calculations suggest that the increased band gap originates from the enhanced hybridization between graphene π-Eu 4f band due to the increased magnetic ordering upon cooling. These Eu atoms continue to intercalate further down below the BL to produce a bilayer graphene (G/BL/Eu) upon annealing at 300 °C. The π-band stemming from the BL then exhibits another band gap of 0.37 eV, which appears to be a gap due to the strong hybridization between the π-band of the BL and the Eu 4f band. The Eu-intercalated graphene thus illustrates an example of versatile band gaps formed under different thermal treatments, which may play a critical role for future applications in graphene-based electronics.
Compositional dependence of the band gap in Ga(NAsP) quantum well heterostructures
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.
Single-junction solar cells with the optimum band gap for terrestrial concentrator applications
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.
Lebens-Higgins, Z; Scanlon, D O; Paik, H; Sallis, S; Nie, Y; Uchida, M; Quackenbush, N F; Wahila, M J; Sterbinsky, G E; Arena, Dario A; Woicik, J C; Schlom, D G; Piper, L F J
2016-01-15
We have directly measured the band gap renormalization associated with the Moss-Burstein shift in the perovskite transparent conducting oxide (TCO), La-doped BaSnO_{3}, using hard x-ray photoelectron spectroscopy. We determine that the band gap renormalization is almost entirely associated with the evolution of the conduction band. Our experimental results are supported by hybrid density functional theory supercell calculations. We determine that unlike conventional TCOs where interactions with the dopant orbitals are important, the band gap renormalization in La-BaSnO_{3} is driven purely by electrostatic interactions.
Possible electric field induced indirect to direct band gap transition in MoSe2.
Kim, B S; Kyung, W S; Seo, J J; Kwon, J Y; Denlinger, J D; Kim, C; Park, S R
2017-07-12
Direct band-gap semiconductors play the central role in optoelectronics. In this regard, monolayer (ML) MX2 (M = Mo, W; X = S, Se) has drawn increasing attention due to its novel optoelectronic properties stemming from the direct band-gap and valley degeneracy. Unfortunately, the more practically usable bulk and multilayer MX2 have indirect-gaps. It is thus highly desired to turn bulk and multilayer MX2 into direct band-gap semiconductors by controlling external parameters. Here, we report angle-resolved photoemission spectroscopy (ARPES) results from Rb dosed MoSe2 that suggest possibility for electric field induced indirect to direct band-gap transition in bulk MoSe2. The Rb concentration dependent data show detailed evolution of the band-gap, approaching a direct band-gap state. As ionized Rb layer on the surface provides a strong electric field perpendicular to the surface within a few surface layers of MoSe2, our data suggest that direct band-gap in MoSe2 can be achieved if a strong electric field is applied, which is a step towards optoelectronic application of bulk materials.
Coherent Optical Control of Electronic Excitations in Wide-Band-Gap Semiconductor Structures
2015-05-01
ABSTRACT The main objective of this research is to study coherent quantum effects , such as Rabi oscillations in optical spectra of wide- band-gap...DRI) Research Objectives 1 2. Temperature Effects in the Kinetics of Photoexcited Carriers in Wide- Band-Gap Semiconductors 2 2.1 Theoretical...3 Fig. 2 Calculated polar optical scattering rate for the nonparabolic conduction band in GaN including the screening effect
Band Gap Narrowing and Widening of ZnO Nanostructures and Doped Materials.
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.
From the Kohn-Sham band gap to the fundamental gap in solids. An integer electron approach.
Baerends, E J
2017-06-21
It is often stated that the Kohn-Sham occupied-unoccupied gap in both molecules and solids is "wrong". We argue that this is not a correct statement. The KS theory does not allow to interpret the exact KS HOMO-LUMO gap as the fundamental gap (difference (I - A) of electron affinity (A) and ionization energy (I), twice the chemical hardness), from which it indeed differs, strongly in molecules and moderately in solids. The exact Kohn-Sham HOMO-LUMO gap in molecules is much below the fundamental gap and very close to the much smaller optical gap (first excitation energy), and LDA/GGA yield very similar gaps. In solids the situation is different: the excitation energy to delocalized excited states and the fundamental gap (I - A) are very similar, not so disparate as in molecules. Again the Kohn-Sham and LDA/GGA band gaps do not represent (I - A) but are significantly smaller. However, the special properties of an extended system like a solid make it very easy to calculate the fundamental gap from the ground state (neutral system) band structure calculations entirely within a density functional framework. The correction Δ from the KS gap to the fundamental gap originates from the response part v(resp) of the exchange-correlation potential and can be calculated very simply using an approximation to v(resp). This affords a calculation of the fundamental gap at the same level of accuracy as other properties of crystals at little extra cost beyond the ground state bandstructure calculation. The method is based on integer electron systems, fractional electron systems (an ensemble of N- and (N + 1)-electron systems) and the derivative discontinuity are not invoked.
Band gap and dispersion engineering of photonic crystal devices
NASA Astrophysics Data System (ADS)
Chen, Caihua
Photonic crystals (PhCs) have been of great interest in a variety of fields in the past decade due to their great capability for manipulating photons in a manner similar to how electrons are controlled in a semiconductor material. In particular, PhCs are expected to revolutionize such fields as optical signal processing and optical communication by allowing the development of novel optical devices for high-density photonic integrated circuits (PICs). The development of PhC devices will be greatly accelerated by systematic designs. In this dissertation, I developed several procedures to systematically engineer the dispersion properties of PhCs. Using these procedures, I presented a variety of novel applications intended for use in future high-density PICs. These were achieved through efficient implementations of the finite-difference time-domain (FDTD) method and the plane wave method (PWM). Specifically, by combining these efficient electromagnetic tools with the direct binary search (DBS) method or simulated annealing (SA), I developed very efficient synthesis processes and used them to optimize absolute photonic band gaps (PBGs) of PhC structures and a beam steering device based on a PhC with PBG(s). I also presented another novel PhC device working in PBG, namely a PhC ring drop filter. On the other hand, I utilized the FDTD method and the PWM to shape dispersion surfaces and/or contours of PhC structures for manipulating light propagation. In particular, I engineered PhCs with square- and circle-shaped equi-frequency contours (EFCs) and presented several applications using these two unique PhCs. These applications include optical beam routing, coupling and splitting a wide beam into multiple narrow self-guiding beams, a unidirectional emitter, and an in-plane lens coupler. I also explored negative refraction and left-handed behavior in PhCs and presented a flat lens using a PhC exhibiting negative refraction and left-handed behavior.
Comprehensive modeling of the band gap and absorption spectrum of BiVO4
NASA Astrophysics Data System (ADS)
Wiktor, Julia; Reshetnyak, Igor; Ambrosio, Francesco; Pasquarello, Alfredo
2017-07-01
We present first-principles calculations of the electronic structure of BiVO4 at various levels of theory. In the calculations, we take into account a series of effects that affect the band gap, i.e., spin-orbit coupling, electron-hole interaction, nuclear quantum motions, and thermal vibrations. All these effects lead to a significant renormalization of the band gap. After including the relevant corrections, the values achieved with the G W level of theory closely match the experiment. Additionally, by treating excitonic effects through the Bethe-Salpeter equation, we obtain an optical band gap and an absorption spectrum in good agreement with experimental data. Through the calculation of Tauc plots, we show that this technique gives the optical band gap within about 0.14 eV, but argue that it is unable to distinguish between direct and indirect bad gaps in the case of BiVO4.
Band gap bowing and electron localization of (GaxIn1-x)N
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.
Multi-large low-frequency band gaps in a periodic hybrid structure
NASA Astrophysics Data System (ADS)
Wang, T.; Sheng, M. P.; Guo, H. B.
2016-03-01
A hybrid structure composed of a local resonance mass and an external oscillator is proposed in this paper for restraining the elastic longitudinal wave propagation. Theoretical model has been established to investigate the dispersion relation and band gaps of the structure. The results show that the hybrid structure can produce multi-band gaps wider than the multi-resonator acoustic metamaterials. It is much easier for the hybrid structure to yield wide and low band gaps by adjusting the mass and stiffness of the external oscillator. Small series spring constant ratio results in low-frequency band gaps, in which the external oscillator acts as a resonator and replaces the original local resonator to hold the band gaps in low frequency range. Compared with the one-dimensional phononic crystal (PC) lattice, a new band gap emerges in lower frequency range in the hybrid structure because of the added local resonance, which will be a significant assistance in low-frequency vibration and noise reduction. Further, harmonic response analysis using finite element method (FEM) has been performed, and results show that elastic longitudinal waves are efficiently forbidden within the band gaps.
A novel theoretical model for the temperature dependence of band gap energy in semiconductors
NASA Astrophysics Data System (ADS)
Geng, Peiji; Li, Weiguo; Zhang, Xianhe; Zhang, Xuyao; Deng, Yong; Kou, Haibo
2017-10-01
We report a novel theoretical model without any fitting parameters for the temperature dependence of band gap energy in semiconductors. This model relates the band gap energy at the elevated temperature to that at the arbitrary reference temperature. As examples, the band gap energies of Si, Ge, AlN, GaN, InP, InAs, ZnO, ZnS, ZnSe and GaAs at temperatures below 400 K are calculated and are in good agreement with the experimental results. Meanwhile, the band gap energies at high temperatures (T > 400 K) are predicted, which are greater than the experimental results, and the reasonable analysis is carried out as well. Under low temperatures, the effect of lattice expansion on the band gap energy is very small, but it has much influence on the band gap energy at high temperatures. Therefore, it is necessary to consider the effect of lattice expansion at high temperatures, and the method considering the effect of lattice expansion has also been given. The model has distinct advantages compared with the widely quoted Varshni’s semi-empirical equation from the aspect of modeling, physical meaning and application. The study provides a convenient method to determine the band gap energy under different temperatures.
Electron phonon effects on the direct band gap in semiconductors: LCAO calculations
NASA Astrophysics Data System (ADS)
Olguín, D.; Cardona, M.; Cantarero, A.
2002-06-01
Using a perturbative treatment of the electron-phonon interaction, we have studied the effect of phonons on the direct band gap of conventional semiconductors. Our calculations are performed in the framework of the tight-binding linear combination of atomic orbitals (LCAO) approach. Within this scheme we have calculated the temperature and isotopic mass dependence of the lowest direct band gap of several semiconductors with diamond and zincblende structure. Our results reproduce the overall trend of available experimental data for the band gap as a function of temperature, as well as give correctly the mass dependence of the band gap on isotopic. A calculation of conduction band intervalley deformation potentials is also reported. Finally, calculated Debye-Waller factors are compared with X-ray and EXAFS experimental results.
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.
Strong Renormalization of the Electronic Band Gap due to Lattice Polarization in the GW Formalism
NASA Astrophysics Data System (ADS)
Botti, Silvana; Marques, Miguel A. L.
2013-05-01
The self-consistent GW band gaps are known to be significantly overestimated. We show that this overestimation is, to a large extent, due to the neglect of the contribution of the lattice polarization to the screening of the electron-electron interaction. To solve this problem, we derive within the GW formalism a generalized plasmon-pole model that accounts for lattice polarization. The resulting GW self-energy is used to calculate the band structures of a set of binary semiconductors and insulators. The lattice contribution always decreases the band gap. The shrinkage increases with the size of the longitudinal-transverse optical splitting and it can represent more than 15% of the band gap in highly polar compounds, reducing the band-gap percentage error by a factor of 3.
Mechanism of Gap Opening in a Triple-Band Peierls System: In Atomic Wires on Si
NASA Astrophysics Data System (ADS)
Ahn, J. R.; Byun, J. H.; Koh, H.; Rotenberg, E.; Kevan, S. D.; Yeom, H. W.
2004-08-01
One dimensional (1D) metals are unstable at low temperature undergoing a metal-insulator transition coupled with a periodic lattice distortion, a Peierls transition. Angle-resolved photoemission study for the 1D metallic chains of In on Si(111), featuring a metal-insulator transition and triple metallic bands, clarifies in detail how the multiple band gaps are formed at low temperature. In addition to the gap opening for a half-filled ideal 1D band with a proper Fermi surface nesting, two other quasi-1D metallic bands are found to merge into a single band, opening a unique but k-dependent energy gap through an interband charge transfer. This result introduces a novel gap-opening mechanism for a multiband Peierls system where the interband interaction is important.
Qi, Jingshan E-mail: feng@tamu.edu; Li, Xiao; Qian, Xiaofeng E-mail: feng@tamu.edu
2016-06-20
Electrically controlled band gap and topological electronic states are important for the next-generation topological quantum devices. In this letter, we study the electric field control of band gap and topological phase transitions in multilayer germanane. We find that although the monolayer and multilayer germananes are normal insulators, a vertical electric field can significantly reduce the band gap of multilayer germananes owing to the giant Stark effect. The decrease of band gap eventually leads to band inversion, transforming them into topological insulators with nontrivial Z{sub 2} invariant. The electrically controlled topological phase transition in multilayer germananes provides a potential route to manipulate topologically protected edge states and design topological quantum devices. This strategy should be generally applicable to a broad range of materials, including other two-dimensional materials and ultrathin films with controlled growth.
X-Band Photonic Band-Gap Accelerator Structure Breakdown Experiment
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.
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.
Compositional dependence of optical band gap and refractive index in lead and bismuth borate glasses
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.
An Automated Ab Initio Approach for Identifying Small Band Gap Ferroelectric
NASA Astrophysics Data System (ADS)
Smidt, Tess; Reyes-Lillo, Sebastian; Neaton, Jeffrey
Small band gap ferroelectrics are scarce and yet hold promise for optoelectronics applications. In this work, we leverage the electronic and symmetry requirements that give rise to ferroelectricity to search for new small band gap ferroelectrics using the Materials Project and Inorganic Crystal Structure Database. We create an automated workflow that combines database queries, symmetry tools and high-throughput DFT to identify candidate classes of ferroelectrics. Using density functional theory and beyond, we reveal accurate band gap trends for new and previously synthesized compounds. The effect of chemical doping on the polarization and energy barrier is discussed for select cases.
Strain-induced band gap shrinkage in Ge grown on Si substrate
NASA Astrophysics Data System (ADS)
Ishikawa, Yasuhiko; Wada, Kazumi; Cannon, Douglas D.; Liu, Jifeng; Luan, Hsin-Chiao; Kimerling, Lionel C.
2003-03-01
Band gap shrinkage induced by tensile strain is shown for Ge directly grown on Si substrate. In Ge-on-Si pin diodes, photons having energy lower than the direct band gap of bulk Ge were efficiently detected. According to photoreflectance measurement, this property is due to band gap shrinkage. The origin of the shrinkage is not the Franz-Keldysh effect but rather tensile strain. It is discussed that the generation of such a tensile strain can be ascribed to the difference of thermal expansion between Ge and Si. Advantages of this tensile Ge for application to photodiode are also discussed.
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.
Superlattice for photonic band gap opening in monolayers of dielectric spheres.
Vynck, Kevin; Cassagne, David; Centeno, Emmanuel
2006-07-24
Dielectric spheres synthesized for the fabrication of self-organized photonic crystals such as opals offer large opportunities for the design of novel nanophotonic devices. In this paper, we show that a hexagonal superlattice monolayer of dielectric spheres exhibits an even photonic band gap below the light cone for refractive indices higher than 1.93. The use of spheres with refractive index 2.9 and diameter 0.33 mum tunes the photonic band gap to the telecommunications range (lambda=1.55 mum). As a practical example for the use of such a photonic band gap, we demonstrate the possibility of waveguiding light linearly through the monolayer.
Volume dependence of AlH3 band gap at high pressures
NASA Astrophysics Data System (ADS)
Shakhray, D. V.; Golyshev, A. A.; Kim, V. V.; Molodets, A. M.; Fortov, V. E.
2011-06-01
The volume dependence of the band gap for aluminum hydride (alane) is compared at high static and dynamic pressures. Room temperature high pressure isotherm data and multiple-shock conductivity data were used for the reconstruction of the volume dependence of the alane band gap in the pressure range 50-75 GPa. The traditional exponential relationship for the temperature dependence of semiconductor conductivity with the power law volume dependence of the aluminum hydride band gap is suggested in the regions of volumes 11.5-12.5 cm3/mol, pressures 50-75 GPa and temperatures 1270-1370 K.
NASA Astrophysics Data System (ADS)
Alejo-Molina, Adalberto; Romero-Antequera, David L.; Sánchez-Mondragón, José J.
2014-02-01
In this work, we demonstrate the existence of structural metallic band gaps in a ternary material, dielectric-dielectric-metal, and we show analytical equations for their computation. We show the existence of metallic band gaps not only in the lowest band but also for high frequencies. These gaps are structural ones but different and additional to the dielectric ones in the dielectric photonic crystal substrate. Therefore, as the desire properties of both, the dielectric and metallic photonic crystals, are present the applications for this particular structure are straightforward.
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.
Band-Gap Engineering at a Semiconductor-Crystalline Oxide Interface
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 SrZr_{x}Ti_{1-x}O₃ and Ge, in which the band gap of the former is enhanced with Zr content x. We present structural and electrical characterization of SrZr_{x}Ti_{1-x}O₃-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.
Band-Gap Engineering at a Semiconductor-Crystalline Oxide Interface
Jahangir-Moghadam, Mohammadreza; Ahmadi-Majlan, Kamyar; Shen, Xuan; ...
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
Application of ring down measurement approach to micro-cavities for bio-sensing applications
NASA Astrophysics Data System (ADS)
Cheema, M. I.; Kirk, Andrew G.
2011-03-01
Optical biosensors can detect biomarkers in the blood serum caused by either infections or exposure to toxins. Until now, most work on the micro-cavity biosensors has been based on measurement of the resonant frequency shift induced by binding of biomarkers to a cavity. However, frequency domain measurements are not precise for such high Q micro-cavities. We hypothesize that more accurate measurements and better noise tolerance can be achieved by the application of the ring down measurement approach to the micro-cavity in a biosensor. To test our hypothesis, we have developed a full vectorial finite element model of a silica toroidal micro-cavity immersed in water. Our modeling results show that a toroidal cavity with a major diameter of 70μm and a minor diameter of 6μm can achieve a sensitivity of 28.6μs/RIU refractive index units (RIU) at 580nm. Therefore, our sensor would achieve the resolution of 5 x 10-8 RIU by employing a detector with picosecond resolution. Hence we propose a micro-cavity ring down biosensor with high sensitivity which will find wide applications in real time and label free bio-sensing.
Enlarged band gap and electron switch in graphene-based step-barrier structure
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.
Vibrational renormalisation of the electronic band gap in hexagonal and cubic ice
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.
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.
Energy band gap and optical transition of metal ion modified double crossover DNA lattices.
Dugasani, Sreekantha Reddy; Ha, Taewoo; Gnapareddy, Bramaramba; Choi, Kyujin; Lee, Junwye; Kim, Byeonghoon; Kim, Jae Hoon; Park, Sung Ha
2014-10-22
We report on the energy band gap and optical transition of a series of divalent metal ion (Cu(2+), Ni(2+), Zn(2+), and Co(2+)) modified DNA (M-DNA) double crossover (DX) lattices fabricated on fused silica by the substrate-assisted growth (SAG) method. We demonstrate how the degree of coverage of the DX lattices is influenced by the DX monomer concentration and also analyze the band gaps of the M-DNA lattices. The energy band gap of the M-DNA, between the lowest unoccupied molecular orbital (LUMO) and the highest occupied molecular orbital (HOMO), ranges from 4.67 to 4.98 eV as judged by optical transitions. Relative to the band gap of a pristine DNA molecule (4.69 eV), the band gap of the M-DNA lattices increases with metal ion doping up to a critical concentration and then decreases with further doping. Interestingly, except for the case of Ni(2+), the onset of the second absorption band shifts to a lower energy until a critical concentration and then shifts to a higher energy with further increasing the metal ion concentration, which is consistent with the evolution of electrical transport characteristics. Our results show that controllable metal ion doping is an effective method to tune the band gap energy of DNA-based nanostructures.
Systematic analysis of the unique band gap modulation of mixed halide perovskites.
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.
Residual stress dependant anisotropic band gap of various (hkl) oriented BaI2 films
NASA Astrophysics Data System (ADS)
Kumar, Pradeep; Gulia, Vikash; Vedeshwar, Agnikumar G.
2013-11-01
The thermally evaporated layer structured BaI2 grows in various completely preferred (hkl) film orientations with different growth parameters like film thickness, deposition rate, substrate temperature, etc. which were characterized by structural, morphological, and optical absorption measurements. Structural analysis reveals the strain in the films and the optical absorption shows a direct type band gap. The varying band gaps of these films were found to scale linearly with their strain. The elastic moduli and other constants were also calculated using Density Functional Theory (DFT) formalism implemented in WIEN2K code for converting the strain into residual stress. Films of different six (hkl) orientations show stress free anisotropic band gaps (2.48-3.43 eV) and both positive and negative pressure coefficients. The negative and positive pressure coefficients of band gap are attributed to the strain in I-I (or Ba-Ba or both) and Ba-I distances along [hkl], respectively. The calculated band gaps are also compared with those experimentally determined. The average pressure coefficient of band gap of all six orientations (-0.071 eV/GPa) found to be significantly higher than that calculated (-0.047 eV/GPa) by volumetric pressure dependence. Various these issues have been discussed with consistent arguments. The electron effective mass me*=0.66m0 and the hole effective mass mh*=0.53m0 have been determined from the calculated band structure.
Effect of interfacial lattice mismatch on bulk carrier concentration and band gap of InN
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.
Hypersonic modulation of light in three-dimensional photonic and phononic band-gap materials.
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.
NASA Astrophysics Data System (ADS)
Liu, S. Y.; Zeng, Y. C.; Lei, X. L.
2016-12-01
Considering the interband correlation, we present a generalized multiple-scattering approach of Green's function to investigate the effects of electron-impurity scattering on the density of states in silicene at zero temperature. The reduction of energy gaps in the case of relatively high chemical potential and the transformation of split-off impurity bands into band tails for low chemical potential are found. The dependency of optical conductivity on the impurity concentration is also discussed for frequency within the terahertz regime.
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.
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.
Self-modulated band gap in boron nitride nanoribbons and hydrogenated sheets.
Zhang, Zhuhua; Guo, Wanlin; Yakobson, Boris I
2013-07-21
Using hybrid density functional theory calculations with van der Waals correction, we show that polar boron nitride (BN) nanoribbons can be favorably aligned via substantial hydrogen bonding at the interfaces, which induces significant interface polarizations and sharply reduces the band gap of insulating ribbons well below the silicon range. The interface polarization can strongly couple with carrier doping or applied electric fields, yielding not only enhanced stability but also widely tunable band gap for the aligned ribbons. Furthermore, similar layer-by-layer alignment also effectively reduces the band gap of a 2D hydrogenated BN sheet and even turns it into metal. This novel strategy for band gap control appears to be general in semiconducting composite nanostructures with polar nonbonding interfaces and thus offers unique opportunities for developing nanoscale electronic and optical devices.
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.
Wormser, Maximilian; Wein, Fabian; Stingl, Michael; Körner, Carolin
2017-09-22
We present a novel approach for gradient based maximization of phononic band gaps. The approach is a geometry projection method combining parametric shape optimization with density based topology optimization. By this approach, we obtain, in a two dimension setting, cellular structures exhibiting relative and normalized band gaps of more than 8 and 1.6, respectively. The controlling parameter is the minimal strut size, which also corresponds with the obtained stiffness of the structure. The resulting design principle is manually interpreted into a three dimensional structure from which cellular metal samples are fabricated by selective electron beam melting. Frequency response diagrams experimentally verify the numerically determined phononic band gaps of the structures. The resulting structures have band gaps down to the audible frequency range, qualifying the structures for an application in noise isolation.
Manipulating full photonic band gaps in two dimensional birefringent photonic crystals.
Proietti Zaccaria, Remo; Verma, Prabhat; Kawaguchi, Satoshi; Shoji, Satoru; Kawata, Satoshi
2008-09-15
The probability to realize a full photonic band gap in two-dimensional birefringent photonic crystals can be readily manipulated by introducing symmetry reduction or air holes in the crystal elements. The results lie in either creation of new band gaps or enlargement of existing band gaps. In particular, a combination of the two processes produces an effect much stronger than a simple summation of their individual contributions. Materials with both relatively low refractive index (rutile) and high refractive index (tellurium) were considered. The combined effect of introduction of symmetry reduction and air holes resulted in a maximum enlargement of the band gaps by 8.4% and 20.2%, respectively, for the two materials.
A printable color filter based on the micro-cavity incorporating a nano-grating
NASA Astrophysics Data System (ADS)
Ye, Yan; Xu, Fengchuan; Wu, Shangliang; Wan, Wenqiang; Huang, Wenbin; Liu, Yanhua; Pu, Donglin; Wei, Guojun; Zhou, Yun; Wang, Yanyan; Qiao, Wen; Xu, Yishen; Chen, Linsen
2016-10-01
A printable color filter based on the photonic micro-cavity incorporating a nanostructure is proposed, which consists of a nano-metallic grating, a dielectric layer and aluminum (Al) film. According to the resonance induced by different dielectric depths of the micro-cavity, two dielectric heights for the same resonant wavelength are chosen to form the grating heights relative to the Al film. With the contribution of the cavity resonance and the surface plasmon resonance, the proposed structure performs enhanced broadband filtering characteristics with good angular tolerance up to 48° compared to the one of the micro-cavity as well as the one of the metallic grating. Therefore, reflective filters for RGB colors are designed incorporating the proposed structure. Furthermore, for the proposed structure shows great polarization dependence even at normal incidence, it can also be utilized as an anticounterfeiting certificate.
NASA Astrophysics Data System (ADS)
Xiao, Yong; Wen, Jihong; Yu, Dianlong; Wen, Xisen
2013-02-01
This paper is concerned with flexural wave propagation and vibration transmission in beams with periodically attached vibration absorbers. Such periodic systems feature unique wave filtering characteristics that can find applications in the control of wave propagation in flexural beam structures. The study is performed by using an exact analytical approach based on a combination of the spectral element method and periodic structure theory. Both infinite and finite periodic structures are considered. An explicit expression is provided for the calculation of propagation constants and thus the complex band structures, and it is further developed to examine the effects of various system parameters on the band-gap behavior, including the position, width and wave attenuation performance of all the band gaps. The band formation mechanisms of such periodic systems are explained via both derivations and physical models, yielding explicit equations to enable the prediction of all the band edge frequencies in an exact manner without the need to calculate propagation constants. Based on these equations, explicit formulas are further derived to determine the conditions for the transition and near-coupling between local resonance and Bragg scattering, each being a unique band-gap opening mechanism.
NASA Astrophysics Data System (ADS)
Ansari, Sajid Ali; Khan, Mohammad Mansoob; Kalathil, Shafeer; Nisar, Ambreen; Lee, Jintae; Cho, Moo Hwan
2013-09-01
Band gap narrowing is important and advantageous for potential visible light photocatalytic applications involving metal oxide nanostructures. This paper reports a simple biogenic approach for the promotion of oxygen vacancies in pure zinc oxide (p-ZnO) nanostructures using an electrochemically active biofilm (EAB), which is different from traditional techniques for narrowing the band gap of nanomaterials. The novel protocol improved the visible photocatalytic activity of modified ZnO (m-ZnO) nanostructures through the promotion of oxygen vacancies, which resulted in band gap narrowing of the ZnO nanostructure (Eg = 3.05 eV) without dopants. X-ray diffraction, UV-visible diffuse reflectance spectroscopy, X-ray photoelectron spectroscopy, electron paramagnetic resonance spectroscopy, Raman spectroscopy, photoluminescence spectroscopy and high resolution transmission electron microscopy confirmed the oxygen vacancy and band gap narrowing of m-ZnO. m-ZnO enhanced the visible light catalytic activity for the degradation of different classes of dyes and 4-nitrophenol compared to p-ZnO, which confirmed the band gap narrowing because of oxygen defects. This study shed light on the modification of metal oxide nanostructures by EAB with a controlled band structure.Band gap narrowing is important and advantageous for potential visible light photocatalytic applications involving metal oxide nanostructures. This paper reports a simple biogenic approach for the promotion of oxygen vacancies in pure zinc oxide (p-ZnO) nanostructures using an electrochemically active biofilm (EAB), which is different from traditional techniques for narrowing the band gap of nanomaterials. The novel protocol improved the visible photocatalytic activity of modified ZnO (m-ZnO) nanostructures through the promotion of oxygen vacancies, which resulted in band gap narrowing of the ZnO nanostructure (Eg = 3.05 eV) without dopants. X-ray diffraction, UV-visible diffuse reflectance spectroscopy, X
Study on band gap structure of Fibonacci quantum superlattices by using the transfer matrix method
NASA Astrophysics Data System (ADS)
Ferrando, V.; Castro-Palacio, J. C.; Marí, B.; Monsoriu, J. A.
2014-02-01
The scattering properties of particles in a one-dimensional Fibonacci sequence based potential have been analyzed by means of the Transfer Matrix Method. The electronic band gaps are examined comparatively with those obtained using the corresponding periodic potentials. The reflection coefficient shows self-similar properties for the Fibonacci superlattices. Moreover, by using the generalized Bragg's condition, the band gaps positions are derived from the golden mean involved in the design of the superlattice structure.
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.
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.
One-dimensional electromagnetic band gap structures formed by discharge plasmas in a waveguide
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.
Tuning the band gap in hybrid tin iodide perovskite semiconductors using structural templating.
Knutson, Jeremy L; Martin, James D; Mitzi, David B
2005-06-27
Structural distortions within the extensive family of organic/inorganic hybrid tin iodide perovskite semiconductors are correlated with their experimental exciton energies and calculated band gaps. The extent of the in- and out-of-plane angular distortion of the SnI4(2-) perovskite sheets is largely determined by the relative charge density and steric requirements of the organic cations. Variation of the in-plane Sn-I-Sn bond angle was demonstrated to have the greatest impact on the tuning of the band gap, and the equatorial Sn-I bond distances have a significant secondary influence. Extended Hückel tight-binding band calculations are employed to decipher the crystal orbital origins of the structural effects that fine-tune the band structure. The calculations suggest that it may be possible to tune the band gap by as much as 1 eV using the templating influence of the organic cation.
Robust room temperature ferromagnetism and band gap tuning in nonmagnetic Mg doped ZnO films
NASA Astrophysics Data System (ADS)
Quan, Zhiyong; Liu, Xia; Qi, Yan; Song, Zhilin; Qi, Shifei; Zhou, Guowei; Xu, Xiaohong
2017-03-01
Mg doped ZnO films with hexagonal wurtzite structure were deposited on c-cut sapphire Al2O3 substrates by pulsed laser deposition. Both room temperature ferromagnetism and band gap of the films simultaneously tuned by the concentration of oxygen vacancies were performed. Our results further reveal that the singly occupied oxygen vacancies should be responsible for the room temperature ferromagnetism and band gap narrowing. Singly occupied oxygen vacancies having the localized magnetic moments form bound magnetic polarons, which results in a long-range ferromagnetic ordering due to Mg doping. Moreover, band gap narrowing of the films is probably due to the formation of impurity band in the vicinity of valence band, originating from singly occupied oxygen vacancies. These results may build a bridge to understand the relationship between the magnetic and optical properties in oxide semiconductor, and are promising to integrate multiple functions in one system.
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.
The Miscibility of PCBM in Low Band-Gap Conjugated Polymers in Organic Photovoltaics
NASA Astrophysics Data System (ADS)
Chen, Huipeng; You, Wei; Peet, Jeff; Azoulay, Jason; Bazan, Guillermo; Dadmun, Mark
2012-02-01
Understanding the morphology of the photoactive layer in organic photovoltaics (OPVs) is essential to optimizing conjugated polymer-based solar cells to meet the targeted efficiency of 10%. The miscibility and interdiffusion of components are among the key elements that impact the development of morphology and structure in OPV active layers. This study uses neutron reflectivity to correlate the structure of low band gap polymers to their miscibility with PCBM. Several low band gap polymers that exhibit power conversion efficiencies exceeding 7%, including PBnDT-DTffBT were examined. The intermixing of low band-gap polymer and PCBM bilayers was monitored by neutron reflectivity before and after thermal annealing, providing quantification of the miscibility and interdiffusion of PCBM within the low band gap polymer layer. These results indicate that the miscibility of PCBM ranges from 3% to 26% with the low band-gap polymers studied. The correlation between low band gap polymer structure and miscibility of PCBM will also be discussed.
Feedback mechanism for the stability of the band gap of CuInSe2
NASA Astrophysics Data System (ADS)
Gütay, Levent; Regesch, David; Larsen, Jes K.; Aida, Yasuhiro; Depredurand, Valérie; Redinger, Alex; Caneva, Sabina; Schorr, Susan; Stephan, Christiane; Vidal, Julien; Botti, Silvana; Siebentritt, Susanne
2012-07-01
We report on experimental results on band gap and lattice distortion in CuInSe2 for various degrees of Cu deficiency. The band gap is measured by optical methods, and the Cu vacancy density and anion displacement parameter are determined by neutron scattering. Our data show that the band gap decreases for Cu-poor compositions, and the anion displacement is weakly dependent on the concentration of Cu vacancies. This is in apparent contradiction with ab initio calculations that always predict a larger band gap in presence of Cu vacancies. To shed light on this issue, we studied the overall dependence of the band gap on the anion displacement and on the concentration of Cu vacancies using a self-consistent GW approach and hybrid functionals, including a feedback mechanism that was recently proposed. Our calculations illustrate consistently the remarkable stability of the band gap of chalcopyrite semiconductors and explain the experimental observations by a coupled effect of Cu vacancies and lattice distortions within the feedback model.
Origins of electronic band gap reduction in Cr/N codoped TiO2.
Parks Cheney, C; Vilmercati, P; Martin, E W; Chiodi, M; Gavioli, L; Regmi, M; Eres, G; Callcott, T A; Weitering, H H; Mannella, N
2014-01-24
Recent studies indicated that noncompensated cation-anion codoping of wide-band-gap oxide semiconductors such as anatase TiO2 significantly reduces the optical band gap and thus strongly enhances the absorption of visible light [W. Zhu et al., Phys. Rev. Lett. 103, 226401 (2009)]. We used soft x-ray spectroscopy to fully determine the location and nature of the impurity levels responsible for the extraordinarily large (∼1 eV) band gap reduction of noncompensated codoped rutile TiO2. It is shown that Cr/N codoping strongly enhances the substitutional N content, compared to single element doping. The band gap reduction is due to the formation of Cr 3d3 levels in the lower half of the gap while the conduction band minimum is comprised of localized Cr 3d and delocalized N 2p states. Band gap reduction and carrier delocalization are critical elements for efficient light-to-current conversion in oxide semiconductors. These findings thus raise the prospect of using codoped oxide semiconductors with specifically engineered electronic properties in a variety of photovoltaic and photocatalytic applications.
Band gaps by design: Tailoring ZnO based semiconductor alloy films
NASA Astrophysics Data System (ADS)
Che, Hui
This dissertation presents the research on the synthesis of ZnO based ternary semiconductor alloy films with tailored band gaps and the studies in their structural and optical properties. MgxZn1-xO alloys expanded the band gaps from 3.20 eV to deeper UV region of 5.67 eV. While ZnSxO1-x reduced the band gaps into the visible region of 2.9 eV. The alloy films were grown via reactive sputtering deposition, which is a cost effective and environment-friendly technique. An analytical method was developed for accurately determining the band gaps of alloys via transmission spectroscopy. The structural inhomogeneity issues in the Mg xZn1-xO alloys were studied via Selective Resonant Raman Scattering. Urbach energy analysis and Raman spectral line width analysis indicated that structural defects and alloy composition fluctuations in the MgxZn1-xO alloy films are the dominant origins of the localized electronic tail states and the Raman line broadening. While the Raman line broadening due to the anharmonicity of the alloys is not significant. The achievement of ZnSxO1-x alloy films with reduced band gaps paved the way for further research on band gap engineering of ZnO in the visible region.
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.
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.
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.
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.
Band gap engineering for single-layer graphene by using slow Li(+) ions.
Ryu, Mintae; Lee, Paengro; Kim, Jingul; Park, Heemin; Chung, Jinwook
2016-08-05
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.
Indirect band gap in alpha-ZrO2
Kwok, C.K.; Aita, C.R.
1990-08-01
Measurements of the absorption coefficient on the fundamental optical absorption edge of alpha ZrO2 show that an indirect interband transition at 4.70 eV precedes two previously reported direct transitions. This result is in agreement with recent theoretical calculations of the alpha ZrO2 band structure. (JS)
Origin of band gaps in graphene on hexagonal boron nitride
Jung, Jeil; DaSilva, Ashley M.; MacDonald, Allan H.; Adam, Shaffique
2015-01-01
Recent progress in preparing well-controlled two-dimensional van der Waals heterojunctions has opened up a new frontier in materials physics. Here we address the intriguing energy gaps that are sometimes observed when a graphene sheet is placed on a hexagonal boron nitride substrate, demonstrating that they are produced by an interesting interplay between structural and electronic properties, including electronic many-body exchange interactions. Our theory is able to explain the observed gap behaviour by accounting first for the structural relaxation of graphene’s carbon atoms when placed on a boron nitride substrate, and then for the influence of the substrate on low-energy π-electrons located at relaxed carbon atom sites. The methods we employ can be applied to many other van der Waals heterojunctions. PMID:25695638
Prasanna, Rohit; Gold-Parker, Aryeh; Leijtens, Tomas; ...
2017-07-13
Tin and lead iodide perovskite semiconductors of the composition AMX3, where M is a metal and X is a halide, are leading candidates for high efficiency low cost tandem photovoltaics, in part because they have band gaps that can be tuned over a wide range by compositional substitution. We experimentally identify two competing mechanisms through which the A-site cation influences the band gap of 3D metal halide perovskites. Using a smaller A-site cation can distort the perovskite lattice in two distinct ways: by tilting the MX6 octahedra or by simply contracting the lattice isotropically. The former effect tends to raisemore » the band gap, while the latter tends to decrease it. Lead iodide perovskites show an increase in band gap upon partial substitution of the larger formamidinium with the smaller cesium, due to octahedral tilting. Perovskites based on tin, which is slightly smaller than lead, show the opposite trend: they show no octahedral tilting upon Cs-substitution but only a contraction of the lattice, leading to progressive reduction of the band gap. We outline a strategy to systematically tune the band gap and valence and conduction band positions of metal halide perovskites through control of the cation composition. Using this strategy, we demonstrate solar cells that harvest light in the infrared up to 1040 nm, reaching a stabilized power conversion efficiency of 17.8%, showing promise for improvements of the bottom cell of all-perovskite tandem solar cells. In conclusion, the mechanisms of cation-based band gap tuning we describe are broadly applicable to 3D metal halide perovskites and will be useful in further development of perovskite semiconductors for optoelectronic applications.« less
Prasanna, Rohit; Gold-Parker, Aryeh; Leijtens, Tomas; Conings, Bert; Babayigit, Aslihan; Boyen, Hans-Gerd; Toney, Michael F; McGehee, Michael D
2017-08-16
Tin and lead iodide perovskite semiconductors of the composition AMX3, where M is a metal and X is a halide, are leading candidates for high efficiency low cost tandem photovoltaics, in part because they have band gaps that can be tuned over a wide range by compositional substitution. We experimentally identify two competing mechanisms through which the A-site cation influences the band gap of 3D metal halide perovskites. Using a smaller A-site cation can distort the perovskite lattice in two distinct ways: by tilting the MX6 octahedra or by simply contracting the lattice isotropically. The former effect tends to raise the band gap, while the latter tends to decrease it. Lead iodide perovskites show an increase in band gap upon partial substitution of the larger formamidinium with the smaller cesium, due to octahedral tilting. Perovskites based on tin, which is slightly smaller than lead, show the opposite trend: they show no octahedral tilting upon Cs-substitution but only a contraction of the lattice, leading to progressive reduction of the band gap. We outline a strategy to systematically tune the band gap and valence and conduction band positions of metal halide perovskites through control of the cation composition. Using this strategy, we demonstrate solar cells that harvest light in the infrared up to 1040 nm, reaching a stabilized power conversion efficiency of 17.8%, showing promise for improvements of the bottom cell of all-perovskite tandem solar cells. The mechanisms of cation-based band gap tuning we describe are broadly applicable to 3D metal halide perovskites and will be useful in further development of perovskite semiconductors for optoelectronic applications.
Gap state analysis in electric-field-induced band gap for bilayer graphene
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
Epitaxial strain tuning of polarization and band gap in perovksite SnTiO3
NASA Astrophysics Data System (ADS)
Parker, William; Nakhmanson, Serge; Rondinelli, James
2012-02-01
Lead toxicity has motivated theoretical studies of a tin-based perovskite ferroelectric material. Density-functional calculations predict a polar perovksite ground state for SnTiO3. Simulated epitaxial strain up to ±2% tunes both the magnitude of the polar distortion, its direction, and the electronic band gap --- compressive bi-axial strain creates the largest polar distortions, which occur entirely in the growth direction, while tensile strain reorients the polar displacements, enlarging the band gap. Projected densities of states indicate that the broken four-fold symmetry of the non-growth-oriented distortion allows Ti dxy bands to mix with O px bands, further separating the valence band maximum and conduction band minimum. Comparing Sn and Pb in the perovskite titanate phases shows similar trends and suggests that SnTiO3 ferroelectrics may be viable thin-film alternatives to Pb-based oxides.
Band-Gap Design of Quaternary (In,Ga) (As,Sb) Semiconductors via the Inverse-Band-Structure Approach
Piquini, P.; Graf, P. A.; Zunger. A.
2008-01-01
Quaternary systems illustrated by (Ga,In)(As,Sb) manifest a huge configurational space, offering in principle the possibility of designing structures that are lattice matched to a given substrate and have given electronic properties (e.g., band gap) at more than one composition. Such specific configurations were however, hitherto, unidentified. We show here that using a genetic-algorithm search with a pseudopotential Inverse-band-structure (IBS) approach it is possible to identify those configurations that are naturally lattice matching (to GaSb) and have a specific band gap (310 meV) at more than one composition. This is done by deviating from randomness, allowing the IBS to find a partial atomic ordering. This illustrates multitarget design of the electronic structure of multinary systems.
Small band gap superlattices as intrinsic long wavelength infrared detector materials
NASA Technical Reports Server (NTRS)
Smith, Darryl L.; Mailhiot, C.
1990-01-01
Intrinsic long wavelength (lambda greater than or equal to 10 microns) infrared (IR) detectors are currently made from the alloy (Hg, Cd)Te. There is one parameter, the alloy composition, which can be varied to control the properties of this material. The parameter is chosen to set the band gap (cut-off wavelength). The (Hg, Cd)Te alloy has the zincblend crystal structure. Consequently, the electron and light-hole effective masses are essentially inversely proportional to the band gap. As a result, the electron and light-hole effective masses are very small (M sub(exp asterisk)/M sub o approx. M sub Ih/M sub o approx. less than 0.01) whereas the heavy-hole effective mass is ordinary size (M sub hh(exp asterisk)/M sub o approx. 0.4) for the alloy compositions required for intrinsic long wavelength IR detection. This combination of effective masses leads to rather easy tunneling and relatively large Auger transition rates. These are undesirable characteristics, which must be designed around, of an IR detector material. They follow directly from the fact that (Hg, Cd)Te has the zincblend crystal structure and a small band gap. In small band gap superlattices, such as HgTe/CdTe, In(As, Sb)/InSb and InAs/(Ga,In)Sb, the band gap is determined by the superlattice layer thicknesses as well as by the alloy composition (for superlattices containing an alloy). The effective masses are not directly related to the band gap and can be separately varied. In addition, both strain and quantum confinement can be used to split the light-hole band away from the valence band maximum. These band structure engineering options can be used to reduce tunneling probabilities and Auger transition rates compared with a small band gap zincblend structure material. Researchers discuss the different band structure engineering options for the various classes of small band gap superlattices.
Self-modulated band gap in boron nitride nanoribbons and hydrogenated sheets
NASA Astrophysics Data System (ADS)
Zhang, Zhuhua; Guo, Wanlin; Yakobson, Boris I.
2013-06-01
Using hybrid density functional theory calculations with van der Waals correction, we show that polar boron nitride (BN) nanoribbons can be favorably aligned via substantial hydrogen bonding at the interfaces, which induces significant interface polarizations and sharply reduces the band gap of insulating ribbons well below the silicon range. The interface polarization can strongly couple with carrier doping or applied electric fields, yielding not only enhanced stability but also widely tunable band gap for the aligned ribbons. Furthermore, similar layer-by-layer alignment also effectively reduces the band gap of a 2D hydrogenated BN sheet and even turns it into metal. This novel strategy for band gap control appears to be general in semiconducting composite nanostructures with polar nonbonding interfaces and thus offers unique opportunities for developing nanoscale electronic and optical devices.Using hybrid density functional theory calculations with van der Waals correction, we show that polar boron nitride (BN) nanoribbons can be favorably aligned via substantial hydrogen bonding at the interfaces, which induces significant interface polarizations and sharply reduces the band gap of insulating ribbons well below the silicon range. The interface polarization can strongly couple with carrier doping or applied electric fields, yielding not only enhanced stability but also widely tunable band gap for the aligned ribbons. Furthermore, similar layer-by-layer alignment also effectively reduces the band gap of a 2D hydrogenated BN sheet and even turns it into metal. This novel strategy for band gap control appears to be general in semiconducting composite nanostructures with polar nonbonding interfaces and thus offers unique opportunities for developing nanoscale electronic and optical devices. Electronic supplementary information (ESI) available: Energetics and band structures of the supernanoribbons with different interface structures and separations, HSE06 band
Colton, J S; Erickson, S D; Smith, T J; Watt, R K
2014-04-04
Ferritin is a protein nano-cage that encapsulates minerals inside an 8 nm cavity. Previous band gap measurements on the native mineral, ferrihydrite, have reported gaps as low as 1.0 eV and as high as 2.5-3.5 eV. To resolve this discrepancy we have used optical absorption spectroscopy, a well-established technique for measuring both direct and indirect band gaps. Our studies included controls on the protein nano-cage, ferritin with the native ferrihydrite mineral, and ferritin with reconstituted ferrihydrite cores of different sizes. We report measurements of an indirect band gap for native ferritin of 2.140 ± 0.015 eV (579.7 nm), with a direct transition appearing at 3.053 ± 0.005 eV (406.1 nm). We also see evidence of a defect-related state having a binding energy of 0.220 ± 0.010 eV . Reconstituted ferrihydrite minerals of different sizes were also studied and showed band gap energies which increased with decreasing size due to quantum confinement effects. Molecules that interact with the surface of the mineral core also demonstrated a small influence following trends in ligand field theory, altering the native mineral's band gap up to 0.035 eV.
Band gap engineering of chemical vapor deposited graphene by in situ BN doping.
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.
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.
Microscopic mechanism of the tunable band gap in potassium-doped few-layer black phosphorus
NASA Astrophysics Data System (ADS)
Kim, Sun-Woo; Jung, Hyun; Kim, Hyun-Jung; Choi, Jin-Ho; Wei, Su-Huai; Cho, Jun-Hyung
2017-08-01
Tuning band gaps in two-dimensional (2D) materials is of great interest for the fundamental and practical aspects of contemporary material sciences. Recently, black phosphorus (BP) consisting of stacked layers of phosphorene was experimentally observed to show a widely tunable band gap by means of the deposition of potassium (K) atoms on the surface, thereby allowing great flexibility in the design and optimization of electronic and optoelectronic devices. Here, based on density-functional theory calculations, we demonstrates that the donated electrons from K dopants are mostly localized in the topmost BP layer and this surface charging efficiently screens the K ion potential. It is found that, as the K doping increases, the extreme surface charging and its screening of K atoms shift the conduction bands down in energy, i.e., towards a higher binding energy, because they have more charge near the surface, while it has little influence on the valence bands having more charge in the deeper layers. This result provides a different explanation for the observed tunable band gap compared to the previously proposed giant Stark effect where a vertical electric field from the positively ionized K overlayer to the negatively charged BP layers shifts the conduction band minimum Γ1 c (valence band minimum Γ8 v) downwards (upwards). The present prediction of Γ1 c and Γ8 v as a function of the K doping reproduces well the widely tunable band gap, anisotropic Dirac semimetal state, and band-inverted semimetal state, as observed in an angle-resolved photoemission spectroscopy experiment. Our findings shed new light on a route for tunable band gap engineering of 2D materials through the surface doping of alkali metals.
NASA Astrophysics Data System (ADS)
Son, Jangyup; Lee, Soogil; Kim, Sang Jin; Park, Byung Cheol; Lee, Han-Koo; Kim, Sanghoon; Kim, Jae Hoon; Hong, Byung Hee; Hong, Jongill
2016-11-01
Graphene is currently at the forefront of cutting-edge science and technology due to exceptional electronic, optical, mechanical, and thermal properties. However, the absence of a sizeable band gap in graphene has been a major obstacle for application. To open and control a band gap in functionalized graphene, several gapping strategies have been developed. In particular, hydrogen plasma treatment has triggered a great scientific interest, because it has been known to be an efficient way to modify the surface of single-layered graphene and to apply for standard wafer-scale fabrication. Here we show a monolayer chemical-vapour-deposited graphene hydrogenated by indirect hydrogen plasma without structural defect and we demonstrate that a band gap can be tuned as wide as 3.9 eV by varying hydrogen coverage. We also show a hydrogenated graphene field-effect transistor, showing that on/off ratio changes over three orders of magnitude at room temperature.
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.
Improving band gap prediction in density functional theory from molecules to solids.
Zheng, Xiao; Cohen, Aron J; Mori-Sánchez, Paula; Hu, Xiangqian; Yang, Weitao
2011-07-08
A novel nonempirical scaling correction method is developed to tackle the challenge of band gap prediction in density functional theory. For finite systems the scaling correction largely restores the straight-line behavior of electronic energy at fractional electron numbers. The scaling correction can be generally applied to a variety of mainstream density functional approximations, leading to significant improvement in the band gap prediction. In particular, the scaled version of a modified local density approximation predicts band gaps with an accuracy consistent for systems of all sizes, ranging from atoms and molecules to solids. The scaled modified local density approximation thus provides a useful tool to quantitatively characterize the size-dependent effect on the energy gaps of nanostructures.
Son, Jangyup; Lee, Soogil; Kim, Sang Jin; Park, Byung Cheol; Lee, Han-Koo; Kim, Sanghoon; Kim, Jae Hoon; Hong, Byung Hee; Hong, Jongill
2016-01-01
Graphene is currently at the forefront of cutting-edge science and technology due to exceptional electronic, optical, mechanical, and thermal properties. However, the absence of a sizeable band gap in graphene has been a major obstacle for application. To open and control a band gap in functionalized graphene, several gapping strategies have been developed. In particular, hydrogen plasma treatment has triggered a great scientific interest, because it has been known to be an efficient way to modify the surface of single-layered graphene and to apply for standard wafer-scale fabrication. Here we show a monolayer chemical-vapour-deposited graphene hydrogenated by indirect hydrogen plasma without structural defect and we demonstrate that a band gap can be tuned as wide as 3.9 eV by varying hydrogen coverage. We also show a hydrogenated graphene field-effect transistor, showing that on/off ratio changes over three orders of magnitude at room temperature. PMID:27830748
Terahertz band gaps induced by metal grooves inside parallel-plate waveguides.
Lee, Eui Su; So, Jin-Kyu; Park, Gun-Sik; Kim, Daisik; Kee, Chul-Sik; Jeon, Tae-In
2012-03-12
We report experimental and finite-difference time-domain simulation studies on terahertz (THz) characteristics of band gaps by using metal grooves which are located inside the flare parallel-plate waveguide. The vertically localized standing-wave cavity mode (SWCM) between the upper waveguide surface and groove bottom, and the horizontally localized SWCM between two groove side walls (groove cavity) are observed. The E field intensity of the horizontally localized SWCM in grooves is very strongly enchanced which is three order higher than that of the input THz. The 4 band gaps except the Bragg band gap are caused by the π radian delay (out of phase) between the reflected THz field by grooves and the propagated THz field through the air gap. The measurement and simulation results agree well.
Modifying the band gap and optical properties of Germanium nanowires by surface termination
NASA Astrophysics Data System (ADS)
Legesse, Merid; Fagas, Giorgos; Nolan, Michael
2017-02-01
Semiconductor nanowires, based on silicon (Si) or germanium (Ge) are leading candidates for many ICT applications, including next generation transistors, optoelectronics, gas and biosensing and photovoltaics. Key to these applications is the possibility to tune the band gap by changing the diameter of the nanowire. Ge nanowires of different diameter have been studied with H termination, but, using ideas from chemistry, changing the surface terminating group can be used to modulate the band gap. In this paper we apply the generalised gradient approximation of density functional theory (GGA-DFT) and hybrid DFT to study the effect of diameter and surface termination using -H, -NH2 and -OH groups on the band gap of (001), (110) and (111) oriented germanium nanowires. We show that the surface terminating group allows both the magnitude and the nature of the band gap to be changed. We further show that the absorption edge shifts to longer wavelength with the -NH2 and -OH terminations compared to the -H termination and we trace the origin of this effect to valence band modifications upon modifying the nanowire with -NH2 or -OH. These results show that it is possible to tune the band gap of small diameter Ge nanowires over a range of ca. 1.1 eV by simple surface chemistry.
Band gap engineering for graphene by using Na{sup +} ions
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.
Dolgonos, Alex; Mason, Thomas O.; Poeppelmeier, Kenneth R.
2016-08-15
The direct optical band gap of semiconductors is traditionally measured by extrapolating the linear region of the square of the absorption curve to the x-axis, and a variation of this method, developed by Tauc, has also been widely used. The application of the Tauc method to crystalline materials is rooted in misconception–and traditional linear extrapolation methods are inappropriate for use on degenerate semiconductors, where the occupation of conduction band energy states cannot be ignored. A new method is proposed for extracting a direct optical band gap from absorption spectra of degenerately-doped bulk semiconductors. This method was applied to pseudo-absorption spectra of Sn-doped In{sub 2}O{sub 3} (ITO)—converted from diffuse-reflectance measurements on bulk specimens. The results of this analysis were corroborated by room-temperature photoluminescence excitation measurements, which yielded values of optical band gap and Burstein–Moss shift that are consistent with previous studies on In{sub 2}O{sub 3} single crystals and thin films. - Highlights: • The Tauc method of band gap measurement is re-evaluated for crystalline materials. • Graphical method proposed for extracting optical band gaps from absorption spectra. • The proposed method incorporates an energy broadening term for energy transitions. • Values for ITO were self-consistent between two different measurement methods.
Hybrid functional calculations on the band gap bowing parameters of In x Ga1-x N
NASA Astrophysics Data System (ADS)
Mei, Lin; Yixu, Xu; Jianhua, Zhang; Shunqing, Wu; Zizhong, Zhu
2016-04-01
The electronic band structures and band gap bowing parameters of In x Ga1-x N are studied by the first-principles method based on the density functional theory. Calculations by employing both the Heyd-Scuseria-Ernzerh of hybrid functional (HSE06) and the Perdew-Burke-Ernzerhof (PBE) one are performed. We found that the theoretical band gap bowing parameter is dependent significantly on the calculation method, especially on the exchange-correlation functional employed in the DFT calculations. The band gap of In x Ga1-x N alloy decreases considerably when the In constituent x increases. It is the interactions of s-s and p-p orbitals between anions and cations that play significant roles in formatting the band gaps bowing. In general, the HSE06 hybrid functional could provide a good alternative to the PBE functional in calculating the band gap bowing parameters. Project supported by the National Natural Science Foundation of China (Nos. 11204257, 21233004) and the China Postdoctoral Science Foundation (No. 2012M511447).
Lamb wave band gaps in one-dimensional radial phononic crystal slabs
NASA Astrophysics Data System (ADS)
Li, Yinggang; Chen, Tianning; Wang, Xiaopeng
2015-10-01
In this paper, we theoretically investigate the band structures of Lamb wave in one-dimensional radial phononic crystal (PC) slabs composed of a series of alternating strips of epoxy and aluminum. The dispersion relations, the power transmission spectra and the displacement fields of the eigenmodes are calculated by using the finite element method based on two-dimensional axial symmetry models in cylindrical coordinates. The axial symmetry model is validated by three-dimensional finite element model in Cartesian coordinates. Numerical results show that the proposed radial PC slabs can yield several complete band gaps with a variable bandwidth exist for elastic waves. Furthermore, the effects of the filling fraction and the slab thickness on the band gaps are further explored numerically. It is worth observing that, with the increase of the filling fraction, both the lower and upper edges of the band gaps are simultaneously shifted to higher frequency, which results from the enhancement interaction between the rigid resonance of the scatterer and the matrix. The slab thickness is the key parameter for the existence and the width of complete band gaps in the radial PC slabs. These properties of Lamb waves in the radial PC plates can potentially be applied to optimize band gaps, generate filters and design acoustic devices in the rotary machines and structures.
Calculation of Energy Diagram of Asymmetric Graded-Band-Gap Semiconductor Superlattices.
Monastyrskii, Liubomyr S; Sokolovskii, Bogdan S; Alekseichyk, Mariya P
2017-12-01
The paper theoretically investigates the peculiarities of energy diagram of asymmetric graded-band-gap superlattices with linear coordinate dependences of band gap and electron affinity. For calculating the energy diagram of asymmetric graded-band-gap superlattices, linearized Poisson's equation has been solved for the two layers forming a period of the superlattice. The obtained coordinate dependences of edges of the conduction and valence bands demonstrate substantial transformation of the shape of the energy diagram at changing the period of the lattice and the ratio of width of the adjacent layers. The most marked changes in the energy diagram take place when the period of lattice is comparable with the Debye screening length. In the case when the lattice period is much smaller that the Debye screening length, the energy diagram has the shape of a sawtooth-like pattern.
Calculation of Energy Diagram of Asymmetric Graded-Band-Gap Semiconductor Superlattices
NASA Astrophysics Data System (ADS)
Monastyrskii, Liubomyr S.; Sokolovskii, Bogdan S.; Alekseichyk, Mariya P.
2017-03-01
The paper theoretically investigates the peculiarities of energy diagram of asymmetric graded-band-gap superlattices with linear coordinate dependences of band gap and electron affinity. For calculating the energy diagram of asymmetric graded-band-gap superlattices, linearized Poisson's equation has been solved for the two layers forming a period of the superlattice. The obtained coordinate dependences of edges of the conduction and valence bands demonstrate substantial transformation of the shape of the energy diagram at changing the period of the lattice and the ratio of width of the adjacent layers. The most marked changes in the energy diagram take place when the period of lattice is comparable with the Debye screening length. In the case when the lattice period is much smaller that the Debye screening length, the energy diagram has the shape of a sawtooth-like pattern.
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.
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.
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
2016-01-01
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
Two-Dimensional Phononic-Photonic Band Gap Optomechanical Crystal Cavity
NASA Astrophysics Data System (ADS)
Safavi-Naeini, Amir H.; Hill, Jeff T.; Meenehan, Seán; Chan, Jasper; Gröblacher, Simon; Painter, Oskar
2014-04-01
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.
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
2016-07-21
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.
Lamb wave band gaps in a double-sided phononic plate
NASA Astrophysics Data System (ADS)
Wang, Peng; Chen, Tian-Ning; Yu, Kun-Peng; Wang, Xiao-Peng
2013-02-01
In this paper, we report on the theoretical investigation of the propagation characteristics of Lamb wave in a phononic crystal structure constituted by a square array of cylindrical stubs deposited on both sides of a thin homogeneous plate. The dispersion relations, the power transmission spectra, and the displacement fields of the eigenmodes are studied by using the finite-element method. We investigate the evolution of band gaps in the double-sided phononic plate with stub height on both sides arranged from an asymmetrical distribution to a symmetrical distribution gradually. Numerical results show that as the double stubs in a unit cell arranged more symmetrically on both sides, band width shifts, new band gaps appear, and the bands become flat due to localized resonant modes which couple with plate modes. Specially, more band gaps and flat bands can be found in the symmetrical system as a result of local resonances of the stubs which interact in a stronger way with the plate modes. Moreover, the symmetrical double-sided plate exhibits lower and smaller band gap than that of the asymmetrical plate. These propagation properties of elastic or acoustic waves in the double-sided plate can potentially be utilized to generate filters, slow the group velocity, low-frequency sound insulation, and design acoustic sensors.
Tunable Band Gap and Conductivity Type of ZnSe/Si Core-Shell Nanowire Heterostructures.
Zeng, Yijie; Xing, Huaizhong; Fang, Yanbian; Huang, Yan; Lu, Aijiang; Chen, Xiaoshuang
2014-10-31
The electronic properties of zincblende ZnSe/Si core-shell nanowires (NWs) with a diameter of 1.1-2.8 nm are calculated by means of the first principle calculation. Band gaps of both ZnSe-core/Si-shell and Si-core/ZnSe-shell NWs are much smaller than those of pure ZnSe or Si NWs. Band alignment analysis reveals that the small band gaps of ZnSe/Si core-shell NWs are caused by the interface state. Fixing the ZnSe core size and enlarging the Si shell would turn the NWs from intrinsic to p-type, then to metallic. However, Fixing the Si core and enlarging the ZnSe shell would not change the band gap significantly. The partial charge distribution diagram shows that the conduction band maximum (CBM) is confined in Si, while the valence band maximum (VBM) is mainly distributed around the interface. Our findings also show that the band gap and conductivity type of ZnSe/Si core-shell NWs can be tuned by the concentration and diameter of the core-shell material, respectively.
Tunable Band Gap and Conductivity Type of ZnSe/Si Core-Shell Nanowire Heterostructures
Zeng, Yijie; Xing, Huaizhong; Fang, Yanbian; Huang, Yan; Lu, Aijiang; Chen, Xiaoshuang
2014-01-01
The electronic properties of zincblende ZnSe/Si core-shell nanowires (NWs) with a diameter of 1.1–2.8 nm are calculated by means of the first principle calculation. Band gaps of both ZnSe-core/Si-shell and Si-core/ZnSe-shell NWs are much smaller than those of pure ZnSe or Si NWs. Band alignment analysis reveals that the small band gaps of ZnSe/Si core-shell NWs are caused by the interface state. Fixing the ZnSe core size and enlarging the Si shell would turn the NWs from intrinsic to p-type, then to metallic. However, Fixing the Si core and enlarging the ZnSe shell would not change the band gap significantly. The partial charge distribution diagram shows that the conduction band maximum (CBM) is confined in Si, while the valence band maximum (VBM) is mainly distributed around the interface. Our findings also show that the band gap and conductivity type of ZnSe/Si core-shell NWs can be tuned by the concentration and diameter of the core-shell material, respectively. PMID:28788245
Pressure dependence of the band-gap energy in BiTeI
NASA Astrophysics Data System (ADS)
Güler-Kılıç, Sümeyra; Kılıç, ćetin
2016-10-01
The evolution of the electronic structure of BiTeI, a layered semiconductor with a van der Waals gap, under compression is studied by employing semilocal and dispersion-corrected density-functional calculations. Comparative analysis of the results of these calculations shows that the band-gap energy of BiTeI decreases till it attains a minimum value of zero at a critical pressure, after which it increases again. The critical pressure corresponding to the closure of the band gap is calculated, at which BiTeI becomes a topological insulator. Comparison of the critical pressure to the pressure at which BiTeI undergoes a structural phase transition indicates that the closure of the band gap would not be hindered by a structural transformation. Moreover, the band-gap pressure coefficients of BiTeI are computed, and an expression of the critical pressure is devised in terms of these coefficients. Our findings indicate that the semilocal and dispersion-corrected approaches are in conflict about the compressibility of BiTeI, which result in overestimation and underestimation, respectively. Nevertheless, the effect of pressure on the atomic structure of BiTeI is found to be manifested primarily as the reduction of the width of the van der Waals gap according to both approaches, which also yield consistent predictions concerning the interlayer metallic bonding in BiTeI under compression. It is consequently shown that the calculated band-gap energies follow qualitatively and quantitatively the same trend within the two approximations employed here, and the transition to the zero-gap state occurs at the same critical width of the van der Waals gap.
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.
Nonlinear band gap transmission in optical waveguide arrays.
Khomeriki, Ramaz
2004-02-13
The effect of nonlinear transmission in coupled optical waveguide arrays is theoretically investigated and a realistic experimental setup is suggested. The beam is injected in a single boundary waveguide, linear refractive index of which (n(0)) is larger than refractive indexes (n) of other identical waveguides in the array. Particularly, the effect holds if omega(n(0)-n)/c>2Q, where Q is a linear coupling constant between array waveguides, omega is a carrier wave frequency, and c is a light velocity. Numerical experiments show that the energy transfers from the boundary waveguide to the waveguide array above a certain threshold intensity of the injected beam. This effect is due to the creation and the propagation of gap solitons in full analogy with a similar phenomenon in sine-Gordon lattice [Phys. Rev. Lett. 89, 134102 (2002)
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.
Single Material Band Gap Engineering in GaAs Nanowires
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.
Color-center-induced band-gap shift in yttria-stabilized zirconia
PaiVerneker, V.R.; Petelin, A.N.; Crowne, F.J.; Nagle, D.C. )
1989-10-15
An increase of the room-temperature band gap from 4.23 to 4.96 eV is observed in crystals of the superionic material yttria-stabilized cubic zirconia (YSZ) when the crystals are reduced either electrolytically or in a hydrogen atmosphere. The original absorption edge of 4.23 eV in unreduced YSZ can be accounted for by the excitation of an {ital F}{sub {ital A}} complex consisting of an Y{sup 3+} ion and an {ital F}{sup +} oxygen vacancy. We assume the ground state of this complex lies in the valence band, whereas its first excited state {ital F}{sub {ital A}}{sup *} formed by adding an additional electron lies in the gap 0.73 eV below the conduction band; the observed absorption is then due to optical excitation of this state from the valence band. Reduction of YSZ leads to the formation of doubly occupied oxygen vacancies, i.e., {ital F} centers, giving rise to a band of states in the gap. Arguments are put forth to show that as the {ital F}-center concentration increases, the mean energy of this band is raised by {ital F}-{ital F} interactions or by changes in the lattice relaxation; eventually, part of the band will lie above the {ital F}{sub {ital A}}{sup *} state, at which point the corresponding {ital F} centers will decay by losing an electron to one of the {ital F}{sub {ital A}}{sup *} states. This results in a shift of the optical absorption edge to the true band-gap energy, i.e., 4.96 eV, which is a true band-to-band transition.
Hexagonal AlN: Dimensional-crossover-driven band-gap transition
NASA Astrophysics Data System (ADS)
Bacaksiz, C.; Sahin, H.; Ozaydin, H. D.; Horzum, S.; Senger, R. T.; Peeters, F. M.
2015-02-01
Motivated by a recent experiment that reported the successful synthesis of hexagonal (h ) AlN [Tsipas et al., Appl. Phys. Lett. 103, 251605 (2013), 10.1063/1.4851239], we investigate structural, electronic, and vibrational properties of bulk, bilayer, and monolayer structures of h -AlN by using first-principles calculations. We show that the hexagonal phase of the bulk h -AlN is a stable direct-band-gap semiconductor. The calculated phonon spectrum displays a rigid-layer shear mode at 274 cm-1 and an Eg mode at 703 cm-1, which are observable by Raman measurements. In addition, single-layer h -AlN is an indirect-band-gap semiconductor with a nonmagnetic ground state. For the bilayer structure, A A' -type stacking is found to be the most favorable one, and interlayer interaction is strong. While N -layered h -AlN is an indirect-band-gap semiconductor for N =1 -9 , we predict that thicker structures (N ≥10 ) have a direct band gap at the Γ point. The number-of-layer-dependent band-gap transitions in h -AlN is interesting in that it is significantly different from the indirect-to-direct crossover obtained in the transition-metal dichalcogenides.
Band-gap measurements of direct and indirect semiconductors using monochromated electrons
Gu Lin; Srot, Vesna; Sigle, Wilfried; Koch, Christoph; Aken, Peter van; Ruehle, Manfred; Scholz, Ferdinand; Thapa, Sarad B.; Kirchner, Christoph; Jetter, Michael
2007-05-15
With the development of monochromators for transmission electron microscopes, valence electron-energy-loss spectroscopy (VEELS) has become a powerful technique to study the band structure of materials with high spatial resolution. However, artifacts such as Cerenkov radiation pose a limit for interpretation of the low-loss spectra. In order to reveal the exact band-gap onset using the VEELS method, semiconductors with direct and indirect band-gap transitions have to be treated differently. For direct semiconductors, spectra acquired at thin regions can efficiently minimize the Cerenkov effects. Examples of hexagonal GaN (h-GaN) spectra acquired at different thickness showed that a correct band-gap onset value can be obtained for sample thicknesses up to 0.5 t/{lambda}. In addition, {omega}-q maps acquired at different specimen thicknesses confirm the thickness dependency of Cerenkov losses. For indirect semiconductors, the correct band-gap onset can be obtained in the dark-field mode when the required momentum transfer for indirect transition is satisfied. Dark-field VEEL spectroscopy using a star-shaped entrance aperture provides a way of removing Cerenkov effects in diffraction mode. Examples of Si spectra acquired by displacing the objective aperture revealed the exact indirect transition gap E{sub g} of 1.1 eV.
NASA Astrophysics Data System (ADS)
Sangiorgi, Nicola; Aversa, Lucrezia; Tatti, Roberta; Verucchi, Roberto; Sanson, Alessandra
2017-02-01
The optical band gap energy and the electronic processes involved are important parameters of a semiconductor material and it is therefore important to determine their correct values. Among the possible methods, the spectrophotometric is one of the most common. Several methods can be applied to determine the optical band gap energy and still now a defined consensus on the most suitable one has not been established. A highly diffused and accurate optical method is based on Tauc relationship, however to apply this equation is necessary to know the nature of the electronic transitions involved commonly related to the coefficient n. For this purpose, a spectrophotometric technique was used and we developed a graphical method for electronic transitions and band gap energy determination for samples in powder form. In particular, the n coefficient of Tauc equation was determined thorough mathematical elaboration of experimental results on TiO2 (anatase), ZnO, and SnO2. The results were used to calculate the band gap energy values and then compared with the information obtained by Ultraviolet Photoelectron Spectroscopy (UPS). This approach provides a quick and accurate method for band gap determination through n coefficient calculation. Moreover, this simple but reliable method can be used to evaluate the nature of electronic transition that occurs in a semiconductor material in powder form.
Predicting the band gap of ternary oxides containing 3d10 and 3d0 metals
NASA Astrophysics Data System (ADS)
McLeod, J. A.; Moewes, A.; Zatsepin, D. A.; Kurmaev, E. Z.; Wypych, A.; Bobowska, I.; Opasinska, A.; Cholakh, S. O.
2012-11-01
We present soft x-ray spectroscopy measurements and electronic structure calculations of ZnTiO3, a ternary oxide that is related to wurtzite ZnO and rutile TiO2. The electronic structure of ZnTiO3 was calculated using a variety of exchange-correlation functionals, and we compare the predicted band gaps of this material obtained from each functional with estimates from our experimental data and optical gaps quoted from the literature. We find that the main hybridizations in the electronic structure of ZnTiO3 can be predicted from the electronic structures of the two binary oxides. We further find that ZnTiO3 has weaker O 2p-Zn 3d repulsion than in ZnO, resulting in a relatively lower valence band maximum and consequently a larger band gap. Although we find a significant core hole shift in the measured O K XAS of ZnTiO3, we provide a simple empirical scheme for estimating the band gap that may prove to be applicable for any d10-d0 ternary oxide, and could be useful in finding a ternary oxide with a band gap tailored to a specific energy.
Strain-induced optical band gap variation of SnO2 films
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
Multi-cavity locally resonant structure with the low frequency and broad band-gaps
NASA Astrophysics Data System (ADS)
Jiang, Jiulong; Yao, Hong; Du, Jun; Zhao, Jinbo
2016-11-01
A multi-cavity periodic structure with the characteristic of local resonance was proposed in the paper. The low frequency band-gap structure was comparatively analyzed by the finite element method (FEM) and electric circuit analogy (ECA). Low frequency band-gap can be opened through the dual influence of the coupling's resonance in the cavity and the interaction among the couplings between structures. Finally, the influence of the structural factors on the band-gap was analyzed. The results show that the structure, which is divided into three parts equally, has a broader effective band-gap below the frequency of 200 Hz. It is also proved that reducing the interval between unit structures can increase the intensity of the couplings among the structures. And in this way, the width of band-gap would be expanded significantly. Through the parameters adjustment, the structure enjoys a satisfied sound insulation effect below the frequency of 500Hz. In the area of low frequency noise reduction, the structure has a lot of potential applications.
Crystal and defect chemistry influences on band gap trends in alkaline earth perovskites
Lee, Soonil; Woodford, William H.; Randall, Clive A.
2008-05-19
A number of perovskites with A-site alkaline earth chemistries being Ca, Sr, and Ba, and tetravalent cations including Ce, Zr, and Ti are measured for optical band gap and found to vary systematically with tolerance factor and lattice volume within limits defined by the chemistry of the octahedral site. This paper also focuses on the BaTiO{sub 3} system, considering equilibrated nonstoichiometries, and determines the changes in band gap with respect to Ba/Ti ratios. It was found that the optical band gap changes in the solid solution regime and is invariant in the second phase regions, as would be expected. In the cases of Ba/Ti<1.0, the variation in band gap scales with lattice volume, but in the Ba/Ti>1.0 stoichiometries, there is a distinct Urbach tail and the trend with lattice volume no longer holds. It is inferred that the V{sub Ti}{sup q}prime-2V{sub O} partial Schottky complex controls the band gap trend with Ba-rich nonstoichiometries.
Direct Band Gap Gallium Antimony Phosphide (GaSbxP1−x) Alloys
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
Strain-induced optical band gap variation of SnO_{2} films
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 SnO_{2} 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 SnO_{2} 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 of 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 SnO_{2} films and suggests that strain engineering is an appealing route to tailor the optical properties of oxide semiconductors.
Strain-induced optical band gap variation of SnO_{2} films
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 SnO_{2} 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 SnO_{2} 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 of 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 SnO_{2} films and suggests that strain engineering is an appealing route to tailor the optical properties of oxide semiconductors.
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).
Understanding band gaps of solids in generalized Kohn-Sham theory.
Perdew, John P; Yang, Weitao; Burke, Kieron; Yang, Zenghui; Gross, Eberhard K U; Scheffler, Matthias; Scuseria, Gustavo E; Henderson, Thomas M; Zhang, Igor Ying; Ruzsinszky, Adrienn; Peng, Haowei; Sun, Jianwei; Trushin, Egor; Görling, Andreas
2017-03-14
The fundamental energy gap of a periodic solid distinguishes insulators from metals and characterizes low-energy single-electron excitations. However, the gap in the band structure of the exact multiplicative Kohn-Sham (KS) potential substantially underestimates the fundamental gap, a major limitation of KS density-functional theory. Here, we give a simple proof of a theorem: In generalized KS theory (GKS), the band gap of an extended system equals the fundamental gap for the approximate functional if the GKS potential operator is continuous and the density change is delocalized when an electron or hole is added. Our theorem explains how GKS band gaps from metageneralized gradient approximations (meta-GGAs) and hybrid functionals can be more realistic than those from GGAs or even from the exact KS potential. The theorem also follows from earlier work. The band edges in the GKS one-electron spectrum are also related to measurable energies. A linear chain of hydrogen molecules, solid aluminum arsenide, and solid argon provide numerical illustrations.
Understanding band gaps of solids in generalized Kohn–Sham theory
Perdew, John P.; Yang, Weitao; Burke, Kieron; Yang, Zenghui; Gross, Eberhard K. U.; Scheffler, Matthias; Scuseria, Gustavo E.; Henderson, Thomas M.; Zhang, Igor Ying; Ruzsinszky, Adrienn; Peng, Haowei; Sun, Jianwei; Trushin, Egor; Görling, Andreas
2017-01-01
The fundamental energy gap of a periodic solid distinguishes insulators from metals and characterizes low-energy single-electron excitations. However, the gap in the band structure of the exact multiplicative Kohn–Sham (KS) potential substantially underestimates the fundamental gap, a major limitation of KS density-functional theory. Here, we give a simple proof of a theorem: In generalized KS theory (GKS), the band gap of an extended system equals the fundamental gap for the approximate functional if the GKS potential operator is continuous and the density change is delocalized when an electron or hole is added. Our theorem explains how GKS band gaps from metageneralized gradient approximations (meta-GGAs) and hybrid functionals can be more realistic than those from GGAs or even from the exact KS potential. The theorem also follows from earlier work. The band edges in the GKS one-electron spectrum are also related to measurable energies. A linear chain of hydrogen molecules, solid aluminum arsenide, and solid argon provide numerical illustrations. PMID:28265085
Residual stress dependant anisotropic band gap of various (hkl) oriented BaI{sub 2} films
Kumar, Pradeep; Gulia, Vikash; Vedeshwar, Agnikumar G. E-mail: agvedeshwar@gmail.com
2013-11-21
The thermally evaporated layer structured BaI{sub 2} grows in various completely preferred (hkl) film orientations with different growth parameters like film thickness, deposition rate, substrate temperature, etc. which were characterized by structural, morphological, and optical absorption measurements. Structural analysis reveals the strain in the films and the optical absorption shows a direct type band gap. The varying band gaps of these films were found to scale linearly with their strain. The elastic moduli and other constants were also calculated using Density Functional Theory (DFT) formalism implemented in WIEN2K code for converting the strain into residual stress. Films of different six (hkl) orientations show stress free anisotropic band gaps (2.48–3.43 eV) and both positive and negative pressure coefficients. The negative and positive pressure coefficients of band gap are attributed to the strain in I-I (or Ba-Ba or both) and Ba-I distances along [hkl], respectively. The calculated band gaps are also compared with those experimentally determined. The average pressure coefficient of band gap of all six orientations (−0.071 eV/GPa) found to be significantly higher than that calculated (−0.047 eV/GPa) by volumetric pressure dependence. Various these issues have been discussed with consistent arguments. The electron effective mass m{sub e}{sup *}=0.66m{sub 0} and the hole effective mass m{sub h}{sup *}=0.53m{sub 0} have been determined from the calculated band structure.
A note on anomalous band-gap variations in semiconductors with temperature
NASA Astrophysics Data System (ADS)
Chakraborty, P. K.; Mondal, B. N.
2017-09-01
An attempt is made to theoretically study the band-gap variations (ΔEg) in semiconductors with temperature following the works, did by Fan and O'Donnell et al. based on thermodynamic functions. The semiconductor band-gap reflects the bonding energy. An increase in temperature changes the chemical bondings, and electrons are promoted from valence band to conduction band. In their analyses, they made several approximations with respect to temperature and other fitting parameters leading to real values of band-gap variations with linear temperature dependences. In the present communication, we have tried to re-analyse the works, specially did by Fan, and derived an analytical model for ΔEg(T). Because, it was based on the second-order perturbation technique of thermodynamic functions. Our analyses are made without any approximations with respect to temperatures and other fitting parameters mentioned in the text, leading to a complex functions followed by an oscillating nature of the variations of ΔEg. In support of the existence of the oscillating energy band-gap variations with temperature in a semiconductor, possible physical explanations are provided to justify the experimental observation for various materials.
Low band gap frequencies and multiplexing properties in 1D and 2D mass spring structures
NASA Astrophysics Data System (ADS)
Aly, Arafa H.; Mehaney, Ahmed
2016-11-01
This study reports on the propagation of elastic waves in 1D and 2D mass spring structures. An analytical and computation model is presented for the 1D and 2D mass spring systems with different examples. An enhancement in the band gap values was obtained by modeling the structures to obtain low frequency band gaps at small dimensions. Additionally, the evolution of the band gap as a function of mass value is discussed. Special attention is devoted to the local resonance property in frequency ranges within the gaps in the band structure for the corresponding infinite periodic lattice in the 1D and 2D mass spring system. A linear defect formed of a row of specific masses produces an elastic waveguide that transmits at the narrow pass band frequency. The frequency of the waveguides can be selected by adjusting the mass and stiffness coefficients of the materials constituting the waveguide. Moreover, we pay more attention to analyze the wave multiplexer and DE-multiplexer in the 2D mass spring system. We show that two of these tunable waveguides with alternating materials can be employed to filter and separate specific frequencies from a broad band input signal. The presented simulation data is validated through comparison with the published research, and can be extended in the development of resonators and MEMS verification.
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.
Zero-coupling-gap degenerate band edge resonators in silicon photonics.
Burr, Justin R; Reano, Ronald M
2015-11-30
Resonances near regular photonic band edges are limited by quality factors that scale only to the third power of the number of periods. In contrast, resonances near degenerate photonic band edges can scale to the fifth power of the number periods, yielding a route to significant device miniaturization. For applications in silicon integrated photonics, we present the design and analysis of zero-coupling-gap degenerate band edge resonators. Complex band diagrams are computed for the unit cell with periodic boundary conditions that convey characteristics of propagating and evanescent modes. Dispersion features of the band diagram are used to describe changes in resonance scaling in finite length resonators. Resonators with non-zero and zero coupling gap are compared. Analysis of quality factor and resonance frequency indicates significant reduction in the number of periods required to observe fifth power scaling when degenerate band edge resonators are realized with zero-coupling-gap. High transmission is achieved by optimizing the waveguide feed to the resonator. Compact band edge cavities with large optical field distribution are envisioned for light emitters, switches, and sensors.
Sreekumar, R.; Jayakrishnan, R.; Sudha Kartha, C.; Vijayakumar, K. P.; Khan, S. A.; Avasthi, D. K.
2008-01-15
{gamma}-In{sub 2}Se{sub 3} thin films prepared at different annealing temperatures ranging from 100 to 400 deg. C were irradiated using 90 MeV Si ions with a fluence of 2x10{sup 13} ions/cm{sup 2}. X-ray diffraction analysis proved that there is no considerable variation in structural properties of the films due to the swift heavy ion irradiation. However, photosensitivity and sheet resistance of the samples increased due to irradiation. It was observed that the sample, which had negative photoconductivity, exhibited positive photoconductivity, after irradiation. The negative photoconductivity was due to the combined effect of trapping of photoexcited electrons, at traps 1.42 and 1.26 eV, above the valence band along with destruction of the minority carriers, created during illumination, through recombination. Photoluminescence study revealed that the emission was due to the transition to a recombination center, which was 180 meV above the valence band. Optical absorption study proved that the defects present at 1.42 and 1.26 eV were annealed out by the ion beam irradiation. This allowed photoexcited carriers to reach conduction band, which resulted in positive photoconductivity. Optical absorption study also revealed that the band gap of the material could be increased by ion beam irradiation. The sample prepared at 400 deg. C had a band gap of 2 eV and this increased to 2.8 eV, after irradiation. The increase in optical band gap was attributed to the annihilation of localized defect bands, near the conduction and valence band edges, on irradiation. Thus, by ion beam irradiation, one could enhance photosensitivity as well as the optical band gap of {gamma}-In{sub 2}Se{sub 3}, making the material suitable for applications such as window layer in solar cells.
Synthesis of copper quantum dots by chemical reduction method and tailoring of its band gap
Prabhash, P. G.; Nair, Swapna S.
2016-05-15
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.
A new silicon phase with direct band gap and novel optoelectronic properties
Guo, Yaguang; Wang, Qian; Kawazoe, Yoshiyuki; ...
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
A new silicon phase with direct band gap and novel optoelectronic properties
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 (~10^{4} cm/V · s) at room temperature and a low mass density (1.71 g/cm^{3}), making it a promising material for optoelectronic applications.
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.
Quantum speedup of an atom coupled to a photonic-band-gap reservoir
NASA Astrophysics Data System (ADS)
Wu, Yu-Nan; Wang, Jing; Zhang, Han-Zhuang
2017-01-01
For a model of an atom embedded in a photonic-band-gap reservoir, it was found that the speedup of quantum evolution is subject to the atomic frequency changes. In this work, we propose different points of view on speeding up the evolution. We show that the atomic embedded position, the width of the band gap and the defect mode also play an important role in accelerating the evolution. By changing the embedded position of the atom and the coupling strength with the defect mode, the speedup region lies even outside the band-gap region, where the non-Markovian effect is weak. The mechanism for the speedup is due to the interplay of atomic excited population and the non-Markovianity. The feasible experimental system composed of quantum dots in the photonic crystal is discussed. These results provide new degree of freedoms to depress the quantum speed limit time in photonic crystals.
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.
Polarization-induced hole doping in wide-band-gap uniaxial semiconductor heterostructures.
Simon, John; Protasenko, Vladimir; Lian, Chuanxin; Xing, Huili; Jena, Debdeep
2010-01-01
Impurity-based p-type doping in wide-band-gap semiconductors is inefficient at room temperature for applications such as lasers because the positive-charge carriers (holes) have a large thermal activation energy. We demonstrate high-efficiency p-type doping by ionizing acceptor dopants using the built-in electronic polarization in bulk uniaxial semiconductor crystals. Because the mobile hole gases are field-ionized, they are robust to thermal freezeout effects and lead to major improvements in p-type electrical conductivity. The new doping technique results in improved optical emission efficiency in prototype ultraviolet light-emitting-diode structures. Polarization-induced doping provides an attractive solution to both p- and n-type doping problems in wide-band-gap semiconductors and offers an unconventional path for the development of solid-state deep-ultraviolet optoelectronic devices and wide-band-gap bipolar electronic devices of the future.
Temperature dependence of band gap in MoSe2 grown by molecular beam epitaxy
NASA Astrophysics Data System (ADS)
Choi, Byoung Ki; Kim, Minu; Jung, Kwang-Hwan; Kim, Jwasoon; Yu, Kyu-Sang; Chang, Young Jun
2017-08-01
We report on a temperature-dependent band gap property of epitaxial MoSe2 ultrathin films. We prepare uniform MoSe2 films epitaxially grown on graphenized SiC substrates with controlled thicknesses by molecular beam epitaxy. Spectroscopic ellipsometry measurements upon heating sample in ultra-high vacuum showed temperature-dependent optical spectra between room temperature to 850 °C. We observed a gradual energy shift of optical band gap depending on the measurement temperature for different film thicknesses. Fitting with the vibronic model of Huang and Rhys indicates that the constant thermal expansion accounts for the steady decrease of band gap. We also directly probe both optical and stoichiometric changes across the decomposition temperature, which should be useful for developing high-temperature electronic devices and fabrication process with the similar metal chalcogenide films.
On the energetic dependence of charge separation in low-band-gap polymer/fullerene blends.
Dimitrov, Stoichko D; Bakulin, Artem A; Nielsen, Christian B; Schroeder, Bob C; Du, Junping; Bronstein, Hugo; McCulloch, Iain; Friend, Richard H; Durrant, James R
2012-11-07
The energetic driving force required to drive charge separation across donor/acceptor heterojunctions is a key consideration for organic optoelectronic devices. Herein we report a series of transient absorption and photocurrent experiments as a function of excitation wavelength and temperature for two low-band-gap polymer/fullerene blends to study the mechanism of charge separation at the donor/acceptor interface. For the blend that exhibits the smallest donor/acceptor LUMO energy level offset, the photocurrent quantum yield falls as the photon excitation energy is reduced toward the band gap, but the yield of bound, interfacial charge transfer states rises. This interplay between bound and free charge generation as a function of initial exciton energy provides key evidence for the role of excess energy in driving charge separation of direct relevance to the development of low-band-gap polymers for enhanced solar light harvesting.
Numerical study of a highly efficient solar cell with graded band gap design
NASA Astrophysics Data System (ADS)
Tan, Ming-Hsuan; Tseng, Hung-Ruei; Kuo, Chien-Ting; Hsu, Shun-Chieh; Lo, Yen-Hua; Tsai, Che-Pin; Cheng, Yuh-Jen; Lin, Chien-Chung
2015-05-01
A linearly graded band gap design in the intrinsic layer of a p-i-n solar cell is studied numerically. An ideal model using Matlab® is built and the device performance is calculated using continuity equations and an effective band gap model under various band gap combinations. The power conversion efficiency (PCE) can be as high as 30.21%, while the abrupt junction reference device only exhibits 29.25% under the same parameters. This design is also evaluated using the commercial TCAD software APSYS®, and the calculations show optimal efficiency enhancements of about 1.14-fold that of the abrupt junction device in an AlAs/GaAs system and 2.05-fold that in an InGaN/GaN system.
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.
A New Silicon Phase with Direct Band Gap and Novel Optoelectronic Properties
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
Two-dimensional SiP: an unexplored direct band-gap semiconductor
NASA Astrophysics Data System (ADS)
Zhang, Shengli; Guo, Shiying; Huang, Yaxin; Zhu, Zhen; Cai, Bo; Xie, Meiqiu; Zhou, Wenhan; Zeng, Haibo
2017-03-01
Inspired by successful synthesis of layered SiP single crystals in experiments, we explore their structures, electronic properties, and stability using first-principles calculations. The interlayer interaction in layered SiP crystal is weak, thus mechanical exfoliation is viable. We find that SiP undergoes a transition from an indirect band gap to a direct band gap of 2.59 eV when thinned from bulk to a monolayer. Our calculations also show that SiP monolayers are both dynamically and thermodynamically stable even at elevated temperatures. Monolayer SiP, with simultaneously high stability and a large direct band gap, is a promising candidate for two-dimensional blue light emitting diodes.
Experimental Work With Photonic Band Gap Fiber: Building A Laser Electron Accelerator
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.
General band gap condition in one-dimensional resonator-based acoustic metamaterial
NASA Astrophysics Data System (ADS)
Liu, Yafei; Hou, Zhilin; Fu, Xiujun
2016-03-01
A one-dimensional model for resonator-based acoustic metamaterials is introduced. The condition for band gap in such kind of structure is obtained. According to this condition, the dispersion relation is in general a result of the scattering phase and propagating phase. The phenomenon that the band gap is less dependent on lattice structure appears only in the special system in which the coupling between the resonators and the host medium is weak enough. For strong coupled systems, the dispersion of wave can be significantly adjusted by the propagating phase. Based on the understanding, a general guide for band gap optimization is given and the mechanism for structures with the defect states at subwavelength scale is revealed.
2017-01-01
Recently, exchange-correlation potentials in density functional theory were developed with the goal of providing improved band gaps in solids. Among them, the semilocal potentials are particularly interesting for large systems since they lead to calculations that are much faster than with hybrid functionals or methods like GW. We present an exhaustive comparison of semilocal exchange-correlation potentials for band gap calculations on a large test set of solids, and particular attention is paid to the potential HLE16 proposed by Verma and Truhlar. It is shown that the most accurate potential is the modified Becke–Johnson potential, which, most noticeably, is much more accurate than all other semilocal potentials for strongly correlated systems. This can be attributed to its additional dependence on the kinetic energy density. It is also shown that the modified Becke–Johnson potential is at least as accurate as the hybrid functionals and more reliable for solids with large band gaps. PMID:28402113
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.
Band gap engineering in nano structured graphane by applying elastic strain
NASA Astrophysics Data System (ADS)
Kumar, Naveen; Sharma, Jyoti Dhar; Kumar, Ashok; Ahluwalia, P. K.
2013-02-01
The first principle calculations have been performed to investigate the influence of elastic strain namely: uniaxial compression (-a), symmetrical biaxial compression (-a-b) and asymmetric biaxial (-a+b) stain, on the electronic structure of graphane in chair conformation. It is found that the band gap can be tuned by elastic strain and depends on the type of applied strain. The nature of the graphane has been found to change from wide band gap semiconductor to metal at three types of strain i. e. 19% uniaxial compression, 16% biaxial compression and 16.5% asymmetric biaxial strain. Tunable band gap of graphane with elastic strain can make it suitable for the applications of electromechanical devices and for the fabrication of strain sensors.
Band gap engineering of Zn based II-VI semiconductors through uniaxial strain
NASA Astrophysics Data System (ADS)
Yadav, Satyesh; Ramprasad, Rampi
2012-02-01
The electronic structure of bulk wurtzitic ZnX (X=O, S, Se, and Te) under uniaxial strain along the [0001] direction is investigated using hybrid density functional theory calculations and many-body perturbation theory. It is found that uniaxial tensile and large compressive strains decrease the band gap, similar to what has been predicted by semilocal density functional theory (DFT) calculations [Yadav et. al, Phys. Rev. B, 81, 144120 (2010)]. Moreover, the change in the band gap under uniaxial strains predicted by semilocal DFT is in good quantitative agreement with the present results at all strains considered, thereby bringing a measure of redemption to conventional (semi)local DFT descriptions of the electronic structure of at least this class of insulators. The present results have important implications for band gap engineering through strain, especially for complex systems containing a large number of atoms (e.g., nanowires) for which higher-level calculations may be too computationally intensive.
Tran, Fabien; Blaha, Peter
2017-05-04
Recently, exchange-correlation potentials in density functional theory were developed with the goal of providing improved band gaps in solids. Among them, the semilocal potentials are particularly interesting for large systems since they lead to calculations that are much faster than with hybrid functionals or methods like GW. We present an exhaustive comparison of semilocal exchange-correlation potentials for band gap calculations on a large test set of solids, and particular attention is paid to the potential HLE16 proposed by Verma and Truhlar. It is shown that the most accurate potential is the modified Becke-Johnson potential, which, most noticeably, is much more accurate than all other semilocal potentials for strongly correlated systems. This can be attributed to its additional dependence on the kinetic energy density. It is also shown that the modified Becke-Johnson potential is at least as accurate as the hybrid functionals and more reliable for solids with large band gaps.
Donor-acceptor type low band gap polymers: polysquaraines and related systems.
Ajayaghosh, Ayyappanpillai
2003-07-01
In recent years, considerable effort has been directed towards the synthesis of conjugated polymers with low optical band gaps (Eg), since they show intrinsic electrical conductivity. One of the approaches towards the designing of such polymers is the use of strong donor and acceptor monomers at regular arrangements in the repeating units, which has limited success in many cases. An alternate strategy is the use of organic dyes, having inherently low HUMO-LUMO separation, as building blocks. Extension of conjugation in organic dyes is therefore expected to result in oligomers and polymers with near infrared absorption, which is a signature of low band gaps. Squaraine dyes are ideal candidates for this purpose due to their unique optical properties. This review highlights the recent developments in the area of donor-acceptor type low band gap polymers with special emphasis on polysquaraines.
Kharche, Neerav; Meunier, Vincent
2016-04-21
The excitation energy levels of two-dimensional (2D) materials and their one-dimensional (1D) nanostructures, such as graphene nanoribbons (GNRs), are strongly affected by the presence of a substrate due to the long-range screening effects. We develop a first-principles approach combining density functional theory (DFT), the GW approximation, and a semiclassical image-charge model to compute the electronic band gaps in planar 1D systems in weak interaction with the surrounding environment. Application of our method to the specific case of GNRs yields good agreement with the range of available experimental data and shows that the band gap of substrate-supported GNRs are reduced by several tenths of an electronvolt compared to their isolated counterparts, with a width and orientation-dependent renormalization. Our results indicate that the band gaps in GNRs can be tuned by controlling screening at the interface by changing the surrounding dielectric materials.
Band gap engineering in polymers through chemical doping and applied mechanical strain.
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.
Photonic band gaps of increasingly isotropic crystals at high dielectric contrasts
NASA Astrophysics Data System (ADS)
Pollard, M. E.; Parker, G. J.; Charlton, M. D. B.
2012-03-01
Photonic band gaps (PBGs) are highly sensitive to lattice geometry and dielectric contrast. Here, we report theoretical and experimental confirmation of PBGs in photonic crystals (PhCs) with increasing levels of structural isotropy. These structures are: a standard 6-fold hexagonal lattice, a locally 12-fold Archimedean-like crystal, a true quasicrystal generated by non-random Stampfli inflation, and a biomimetic crystal based on Fibonacci phyllotaxis. Experimental transmission spectra were obtained at microwave frequencies using high-index alumina (ɛ = 9.61) rods. The results were compared to FDTD-calculated transmission spectra and PWE-calculated band diagrams. Wide and deep (> 60dB) primary TM gaps present in all high-index samples are related to reciprocal space vectors with the strongest Fourier coefficients. Their mid-gap frequencies are largely independent of the lattice geometry for comparable fill factors, whereas the gap ratios shrink monotonically as structural isotropy increases.
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.
Sarkar, Abhishek; Loho, Christoph; Velasco, Leonardo; Thomas, Tiju; Bhattacharya, Subramshu S; Hahn, Horst; Djenadic, Ruzica
2017-09-04
New multicomponent equiatomic rare earth oxides (ME-REOs) containing 3-7 rare earth elements (Ce, Gd, La, Nd, Pr, Sm and Y) in equiatomic proportions are synthesized using nebulized spray pyrolysis. All the systems crystallized as a phase pure fluorite type (Fm3[combining macron]m) structure in spite of the high chemical complexity. A nominal increase in the lattice parameter compared to CeO2 is observed in all ME-REOs. X-ray photoelectron spectroscopy performed on the ME-REOs confirmed that all the constituent rare earth elements are present in the 3+ oxidation state, except for Ce and Pr which are present in 4+ and in a mixed (3+/4+) oxidation state, respectively. The presence of Ce(4+) contributes substantially to the observed stability of the single phase structure. These new oxide systems have narrow direct band gaps in the range of 1.95-2.14 eV and indirect band gaps in the range of 1.40-1.64 eV, enabling light absorption over the entire visible spectral range. Furthermore, the oxygen vacancy concentration rapidly increases and then saturates with the number of rare earth elements that are incorporated into the ME-REOs. The lowering of the band gap is found to be closely related to the presence of multivalent Pr. Interestingly, the band gap values are relatively invariant with respect to the composition or thermal treatments. Considering the high level of oxygen vacancies present and the observed low band gap values, these new material systems can be of importance where the presence of oxygen vacancies is essential or in applications where a narrow band gap is desirable.
Lattice reconfiguration and phononic band-gap adaptation via origami folding
NASA Astrophysics Data System (ADS)
Thota, M.; Li, S.; Wang, K. W.
2017-02-01
We introduce a framework of utilizing origami folding to redistribute the inclusions of a phononic structure to achieve significant phononic band-gap adaptation. Cylindrical inclusions are attached to the vertices of a Miura-Ori sheet, whose 1 degree-of-freedom rigid folding can enable fundamental reconfigurations in the underlying periodic architecture via switching between different Bravais lattice types. Such a reconfiguration can drastically change the wave propagation behavior in terms of band gap and provide a scalable and practical means for broadband wave tailoring.
Tuning the band-gap of zinc oxide by first principle studies
NASA Astrophysics Data System (ADS)
Raghavender, Anupati Telugu; Varma, Mudunuri Chaitanya; Deb, Subimal; Hong, Nguyen Hoa
2017-05-01
Electronic and optical properties of wurtzite ZnO structure have been studied using first-principle density functional theory calculations by ELK package. We performed DFT+U calculations by selecting different Hubbard potentials U and J for Zn-3d and O-2p in order to tune the band gap to the desired value as of 3.3 eV that is comparable to experiments. The band gap value for ZnO has shown to be sensitive to the chosen Hubbard U and J potentials. In our DFT+U calculations, the original structure of w-ZnO was remained to be unaffected.
Complete Band-Gap in Two-Dimensional Quasiperiod Photonic Crystals with Hollow Cylinders
NASA Astrophysics Data System (ADS)
Feng, Zhi-Fang; Feng, Shuai; Ren, Kun; Li, Zhi-Yuan; Cheng, Bing-Ying; Zhang, Dao-Zhong
2005-08-01
The transmission properties of quasiperiodic photonic crystals (QPCs) based on the random square-triangle tiling system are investigated by the multiple scattering method. The hollow cylinders are introduced in our calculation. It is found that QPCs with hollow cylinders also possess a complete band gap common to s- and p-polarized waves when the inner radius of hollow cylinders is larger than a certain value. The QPCs possessing the complete band gap can be applied to the fields of light emitting, wave-guides, optical filters, high-Q resonators and antennas.
Band gaps and dielectric constants of amorphous hafnium silicates: A first-principles investigation
NASA Astrophysics Data System (ADS)
Broqvist, Peter; Pasquarello, Alfredo
2007-02-01
Electronic band gaps and dielectric constants are obtained for amorphous hafnium silicates using first-principles methods. Models of amorphous (HfO2)x(SiO2)1-x for varying x are generated by ab initio molecular dynamics. The calculations show that the presence of Hf gives rise to low-lying conduction states which explain the experimentally observed nonlinear dependence of the band gap on hafnium content. Static dielectric constants are found to depend linearly on x, supporting recent experimental data.
Enhanced third-harmonic generation in photonic crystals at band-gap pumping
NASA Astrophysics Data System (ADS)
Yurchenko, Stanislav O.; Zaytsev, Kirill I.; Gorbunov, Evgeny A.; Yakovlev, Egor V.; Zotov, Arsen K.; Masalov, Vladimir M.; Emelchenko, Gennadi A.; Gorelik, Vladimir S.
2017-02-01
More than one order enhancement of third-harmonic generation is observed experimentally at band-gap pumping of globular photonic crystals. Due to a lateral modulation of the dielectric permittivity in two- and three-dimensional photonic crystals, sharp peaks of light intensity (light localization) arise in the media at the band-gap pumping. The light localization enhances significantly the nonlinear light conversion, in particular, third-harmonic generation, in the near-surface volume of photonic crystal. The observed way to enhance the nonlinear conversion can be useful for creation of novel compact elements of nonlinear and laser optics.
Thiophene fluorination to enhance photovoltaic performance in low band gap donor-acceptor polymers.
Fei, Zhuping; Shahid, Munazza; Yaacobi-Gross, Nir; Rossbauer, Stephan; Zhong, Hongliang; Watkins, Scott E; Anthopoulos, Thomas D; Heeney, Martin
2012-11-21
We report the first synthesis of a tetrafluorinated 4,7-bis(3,4-difluorothiophen-2-yl)-2,1,3-benzothiadiazole monomer and its polymerisation with dithieno[3,2-b:2',3'-d]germole by Stille coupling to afford a low band gap polymer with a high ionisation potential. Direct comparison to the non-fluorinated analogue demonstrates that fluorination results in an increase in ionisation potential with no change in optical band gap, and enhanced aggregation over the non-fluorinated polymer. These desirable properties result in a significant enhancement in OPV device performance in blends with PC(71)BM.
A Hybrid Density Functional Theory Study of Band Gap Tuning in ZnO through Pressure
NASA Astrophysics Data System (ADS)
Zhao, Bo-Tao; Duan, Yi-Feng; Shi, Hong-Liang; Qin, Li-Xia; Shi, Li-Wei; Tang, Gang
2012-11-01
The structural transformation and electronic structure of ZnO under hydrostatic pressure are investigated using the HSE06 range-separated hybrid functional. We show that wurtzite ZnO under pressure undergoes a structural transition to a graphite-like phase. We also find that the band gap of wurtzite phase is always direct, whereas the new phase can display either direct or indirect band structure. Furthermore, the gap is greatly enhanced by pressure and no semi-metallic phase is observed. This is drastically different from our previous results of AlN and GaN [Appl. Phys. Lett. 100 (2012) 022104].
Below-band-gap absorption in undoped GaAs at elevated temperatures
NASA Astrophysics Data System (ADS)
Wasiak, Michał; Walczak, Jarosław; Motyka, Marcin; Janiak, Filip; Trajnerowicz, Artur; Jasik, Agata
2017-02-01
This paper presents results of measurements of optical absorption in undoped epitaxial GaAs for photon energies below the band gap. Absorption spectra were determined from transmission spectra of a thin GaAs layer at several temperatures between 25 °C and 205 °C. We optimized our experiment to investigate the long-wavelength part of the spectrum, where the absorption is relatively low, but significant from the point of view of applications of GaAs in semiconductor lasers. Absorption of 100 cm-1 was observed over 30 nm below the band gap at high temperatures.
On the origin of a band gap in compounds of diamond-like structures.
Köhler, Jürgen; Deng, Shuiquan; Lee, Changhoon; Whangbo, Myung-Hwan
2007-03-19
Electronic structure calculations were performed to examine the origin of a band gap present in most 18-electron half-Heusler compounds and its absence in NaTl. In these compounds of diamond-like structures, the presence or absence of a band gap is controlled by the sigma antibonding between the valence s orbitals, and the bonding characteristics of the late-main-group elements depend on the extent of their ns/np hybridization. Implications of these observations on the formal oxidation state and the covalent bonding of the transition-metal atoms in 18-electron half-Heusler and related compounds were discussed.
Kronig-Penney-like description for band gap variation in SiC polytypes
NASA Astrophysics Data System (ADS)
Backes, W. H.; de Nooij, F. C.; Bobbert, P. A.; van Haeringen, W.
1996-02-01
A one-dimensional Kronig-Penney-like model for envelope wave functions is presented to explain the band gap variation of SiC polytypes. In this model the envelope functions obey discontinuous boundary conditions. The electronic band gaps of cubic and several hexagonal and rhombohedral SiC polytypes are calculated. The polytypic superlattices are assumed to be stackings of differently sized and orientated cubic SiC segments. The empirical Choyke-Hamilton-Patrick relation is understood and deviating trends for small hexagonalities and rhombohedral modifications are predicted.
Spin and band-gap engineering in copper-doped BN sheet
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.
Band gap and conductivity variations of ZnO thin films by doping with Aluminium
NASA Astrophysics Data System (ADS)
Vattappalam, Sunil C.; Thomas, Deepu; T, Raju Mathew; Augustine, Simon; Mathew, Sunny
2015-02-01
Zinc Oxide thin films were prepared by Successive Ionic layer adsorption and reaction technique(SILAR). Aluminium was doped for different doping concentrations from 3 at.% to 12 at.% in steps of 3 at.%. Conductivity of the samples were taken at different temperatures. UV Spectrograph of the samples were taken and the band gap of each sample was found from the data. It was observed that as the doping concentration of Aluminium increases, the band gap of the samples decreases and concequently conductivity of the samples increases.
Structural studies and band gap tuning of Cr doped ZnO nanoparticles
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.
Modulating the band gap of a boron nitride bilayer with an external electric field for photocatalyst
Tang, Y. R.; Cao, J. X.; Zhang, Y.
2016-05-21
By virtue of first principle calculations, we propose an approach to reduce the band gap of layered semiconductors through the application of external electric fields for photocatalysis. As a typical example, the band gap of a boron nitride (BN) bilayer was reduced in the range from 4.45 eV to 0.3 eV by varying the external electric field strength. More interestingly, it is found that the uppermost valence band and the lowest conduction band are dominated by the N-p{sub z} and B-p{sub z} from different layers of the BN sheet, which suggests a wonderful photoexcited electron and hole separation system for photocatalysis. Our results imply that the strong external electric field can present an abrupt polarized surface.
Band gap of corundumlike α -Ga2O3 determined by absorption and ellipsometry
NASA Astrophysics Data System (ADS)
Segura, A.; Artús, L.; Cuscó, R.; Goldhahn, R.; Feneberg, M.
2017-07-01
The electronic structure near the band gap of the corundumlike α phase of Ga2O3 has been investigated by means of optical absorption and spectroscopic ellipsometry measurements in the ultraviolet (UV) range (400-190 nm). The absorption coefficient in the UV region and the imaginary part of the dielectric function exhibit two prominent absorption thresholds with wide but well-defined structures at 5.6 and 6.3 eV which have been ascribed to allowed direct transitions from crystal-field split valence bands to the conduction band. Excitonic effects with large Gaussian broadening are taken into account through the Elliott-Toyozawa model, which yields an exciton binding energy of 110 meV and direct band gaps of 5.61 and 6.44 eV. The large broadening of the absorption onset is related to the slightly indirect character of the material.
NASA Astrophysics Data System (ADS)
Diaz-Valencia, B. F.; Calero, J. M.
2017-02-01
In this work, we use the plane wave expansion method to calculate photonic band structures in two-dimensional photonic crystals which consist of high-temperature superconducting hollow rods arranged in a triangular lattice. The variation of the photonic band structure with respect to both, the inner radius and the system temperature, is studied, taking into account temperatures below the critical temperature of the superconductor in the low frequencies regime and assuming E polarization of the incident light. Permittivity contrast and nontrivial geometry of the hollow rods lead to the appearance of new band gaps as compared with the case of solid cylinders. Such band gaps can be modulated by means of the inner radius and system temperature.
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
Dipole-induced band-gap reduction in an inorganic cage.
Lv, Yaokang; Cheng, Jun; Steiner, Alexander; Gan, Lihua; Wright, Dominic S
2014-02-10
Metal-doped polyoxotitanium cages are a developing class of inorganic compounds which can be regarded as nano- and sub-nano sized molecular relatives of metal-doped titania nanoparticles. These species can serve as models for the ways in which dopant metal ions can be incorporated into metal-doped titania (TiO2 ), a technologically important class of photocatalytic materials with broad applications in devices and pollution control. In this study a series of cobalt(II)-containing cages in the size range ca. 0.7-1.3 nm have been synthesized and structurally characterized, allowing a coherent study of the factors affecting the band gaps in well-defined metal-doped model systems. Band structure calculations are consistent with experimental UV/Vis measurements of the Tix Oy absorption edges in these species and reveal that molecular dipole moment can have a profound effect on the band gap. The observation of a dipole-induced band-gap decrease mechanism provides a potentially general design strategy for the formation of low band-gap inorganic cages.
Ultrafast carrier dynamics, band-gap renormalization, and optical properties of ZnSe nanowires
NASA Astrophysics Data System (ADS)
Tian, Lin; di Mario, Lorenzo; Zannier, Valentina; Catone, Daniele; Colonna, Stefano; O'Keeffe, Patrick; Turchini, Stefano; Zema, Nicola; Rubini, Silvia; Martelli, Faustino
2016-10-01
In this paper, we present a comprehensive study of the carrier dynamics and optical properties of ZnSe nanowires (NWs). The transparency of the sample, obtained by the growth of the ZnSe NWs on glass, allowed us to perform transmittance, reflectance, photoluminescence (PL), time-resolved PL, and pump-probe transient absorption spectroscopy on as-grown samples. All measurements were performed at room temperature. Strong light trapping at the band-gap energy has been observed in reflectivity measurements. Fast transient absorption bleaching due to band filling and band-gap renormalization has been observed. The band-gap renormalization has a rise time constant of about 170 fs and a decay time of about 4 ps. Fast transient absorption bleaching is also observed at energies below the band gap, suggesting that intrinsic processes prevail over extrinsic photoinduced transitions in our high-quality NWs. The PL reveals the presence at room temperature of excitonic emission that shows a decay time of 0.5 ns. All of these features indicate that our ZnSe NWs have quality comparable to epitaxial films and can be used for optical devices and nonlinear optics.
Mubeen, Syed; Hernandez-Sosa, Gerardo; Moses, Daniel; Lee, Joun; Moskovits, Martin
2011-12-14
A fruitful paradigm in the development of low-cost and efficient photovoltaics is to dope or otherwise photosensitize wide band gap semiconductors in order to improve their light harvesting ability for light with sub-band-gap photon energies.(1-8) Here, we report significant photosensitization of TiO2 due to the direct injection by quantum tunneling of hot electrons produced in the decay of localized surface-plasmon polaritons excited in gold nanoparticles (AuNPs) embedded in the semiconductor (TiO2). Surface plasmon decay produces electron-hole pairs in the gold.(9-15) We propose that a significant fraction of these electrons tunnel into the semiconductor's conduction band resulting in a significant electron current in the TiO2 even when the device is illuminated with light with photon energies well below the semiconductor's band gap. Devices fabricated with (nonpercolating) multilayers of AuNPs in a TiO2 film produced over 1000-fold increase in photoconductance when illuminated at 600 nm over what TiO2 films devoid of AuNPs produced. The overall current resulting from illumination with visible light is ∼50% of the device current measured with UV (ℏω>Eg band gap) illumination. The above observations suggest that plasmonic nanostructures (which can be fabricated with absorption properties that cover the full solar spectrum) can function as a viable alternative to organic photosensitizers for photovoltaic and photodetection applications.
Robust topology optimization of three-dimensional photonic-crystal band-gap structures.
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.
Intrinsic coherent acoustic phonons in the indirect band gap semiconductors Si and GaP
NASA Astrophysics Data System (ADS)
Ishioka, Kunie; Rustagi, Avinash; Höfer, Ulrich; Petek, Hrvoje; Stanton, Christopher J.
2017-01-01
We report on the intrinsic optical generation and detection of coherent acoustic phonons at (001)-oriented bulk Si and GaP without metallic phonon transducer structures. Photoexcitation by a 3.1-eV laser pulse generates a normal strain pulse within the ˜100 -nm penetration depth in both semiconductors. The subsequent propagation of the strain pulse into the bulk is detected with a delayed optical probe as a periodic modulation of the optical reflectivity. Our theoretical model explains quantitatively the generation of the acoustic pulse via the deformation potential electron-phonon coupling and detection in terms of the spatially and temporally dependent photoelastic effect for both semiconductors. Comparison with our theoretical model reveals that the experimental strain pulses have finite buildup times of 1.2 and 0.4 ps for GaP and Si, which are comparable with the time required for the photoexcited electrons to transfer to the lowest X valley through intervalley scattering. The deformation potential coupling related to the acoustic pulse generation for GaP is estimated to be twice as strong as that for Si from our experiments, in agreement with a previous theoretical prediction.
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
2012-07-05
could be effectively modulated by Si doping, resulting in p-type con- duction with a 105 reduction in the resistivity. Hall effect measurements on...conductivity has not been reported in IBA. Other studies of IBA have focused on thermal properties ( Seebeck coefficient, thermal conductivity16...2.56 eV), leading to a band gap of 3.2 eV. This band structure calculation also provided the first determination of the electron and hole effective
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.
Direct Enumeration Studies of Band-Gap Properties of AlxGayIn1-x-yP Alloys
Jungthawan, S.; Limpijumnong, S.; Collins, R.; Kim, K.; Graf, P. A.; Turner, J. A.
2009-01-01
A band-gap database of a large number of configurations ({approx} 5000 configurations) is produced for AlGaInP semiconductor alloys using an empirical pseudopotential method. Our results show that the band gap of this alloy system depends strongly on the cation arrangement in addition to the alloy composition. This indicates that one can effectively control the band gap of alloys by controlling the cation arrangement. For each given alloy composition, the range of possible band gaps is calculated and the complete database of the results is made available online. Our results show that a majority of alloy configurations have band gaps smaller than those predicted by Vegard's law. Our results also show several systematic trends in the band gaps depending on the superlattice directions.
Resolution characteristics of graded band-gap reflection-mode AlGaAs/GaAs photocathodes
NASA Astrophysics Data System (ADS)
Deng, Wenjuan; Zhang, Daoli; Zou, Jijun; Peng, Xincun; Wang, Weilu; Zhang, Yijun; Chang, Benkang
2015-12-01
The modulation transfer function (MTF) of graded band-gap AlGaAs/GaAs reflection-mode photocathodes was determined using two-dimensional Poisson and continuity equations through numerical method. Based on the MTF model, we calculated the theoretical MTF of graded and uniform band-gap reflection-mode photocathodes. We then analyzed the effects of Al composition, wavelength of incident photon, and thicknesses of AlGaAs and GaAs layer on the resolution. Calculation results show that graded band-gap structures can increase the resolution of reflection-mode photocathodes. When the spatial frequency is 800 lp/mm and wavelength is 600 nm, the resolution of graded band-gap photocathodes generally increases by 15.4-29.6%. The resolution improvement of graded band-gap photocathodes is attributed to the fact that the built-in electric field in graded band-gap photocathodes reduces the lateral diffusion distance of photoelectrons.
Band-engineering of TiO2 as a wide-band gap semiconductor using organic chromophore dyes
NASA Astrophysics Data System (ADS)
Wahyuningsih, S.; Kartini, I.; Ramelan, A. H.; Saputri, L. N. M. Z.; Munawaroh, H.
2017-07-01
Bond-engineering as applied to semiconductor materials refers to the manipulation of the energy bands in order to control charge transfer processes in a device. When the device in question is a photoelectrochemical cell, the charges affected by drift become the focus of the study. The ideal band gap of semiconductors for enhancement of photocatalyst activity can be lowered to match with visible light absorption and the location of conduction Band (CB) should be raised to meet the reducing capacity. Otherwise, by the addition of the chromofor organic dyes, the wide-band gab can be influences by interacation resulting between TiO2 surface and the dyes. We have done the impruvisation wide-band gap of TiO2 by the addition of organic chromophore dye, and the addition of transition metal dopand. The TiO2 morphology influence the light absorption as well as the surface modification. The organic chromophore dye was syntesized by formation complexes compound of Co(PAR)(SiPA)(PAR)= 4-(2-piridylazoresorcinol), SiPA = Silyl propil amine). The result showed that the chromophore groups adsorbed onto TiO2 surface can increase the visible light absorption of wide-band gab semiconductor. Initial absorption of a chromophore will affect light penetration into the material surfaces. The use of photonic material as a solar cell shows this phenomenon clearly from the IPCE (incident photon to current conversion efficiency) measurement data. Organic chromophore dyes of Co(PAR)(SiPA) exhibited the long wavelength absorption character compared to the N719 dye (from Dyesol).
Effect of band gap engineering in anionic-doped TiO2 photocatalyst
NASA Astrophysics Data System (ADS)
Samsudin, Emy Marlina; Abd Hamid, Sharifah Bee
2017-01-01
A simple yet promising strategy to modify TiO2 band gap was achieved via dopants incorporation which influences the photo-responsiveness of the photocatalyst. The mesoporous TiO2 was successfully mono-doped and co-doped with nitrogen and fluorine dopants. The results indicate that band gap engineering does not necessarily requires oxygen substitution with nitrogen or/and fluorine, but from the formation of additional mid band and Ti3+ impurities states. The formation of oxygen vacancies as a result of modified color centres and Ti3+ ions facilitates solar light absorption and influences the transfer, migration and trapping of the photo-excited charge carriers. The synergy of dopants in co-doped TiO2 shows better optical properties relative to single N and F doped TiO2 with c.a 0.95 eV band gap reduction. Evidenced from XPS, the synergy between N and F in the co-doped TiO2 uplifts the valence band towards the conduction band. However, the photoluminescence data reveals poorer electrons and holes separation as compared to F-doped TiO2. This observation suggests that efficient solar light harvesting was achievable via N and F co-doping, but excessive defects could act as charge carriers trapping sites.
Improvement of band gap profile in Cu(InGa)Se{sub 2} solar cells through rapid thermal annealing
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%.
A hemispherical, high-solid-angle optical micro-cavity for cavity-QED studies
NASA Astrophysics Data System (ADS)
Cui, Guoqiang; Hannigan, J. M.; Loeckenhoff, R.; Matinaga, F. M.; Raymer, M. G.; Bhongale, S.; Holland, M.; Mosor, S.; Chatterjee, S.; Gibbs, H. M.; Khitrova, G.
2006-03-01
We report a novel hemispherical micro-cavity that is comprised of a planar integrated semiconductor distributed Bragg reflector (DBR) mirror, and an external, concave micro-mirror having a radius of curvature 50 µm. The integrated DBR mirror containing quantum dots (QD), is designed to locate the QDs at an antinode of the field in order to maximize the interaction between the QD and cavity. The concave micro-mirror, with high-reflectivity over a large solid-angle, creates a diffraction-limited (sub-micron) mode-waist at the planar mirror, leading to a large coupling constant between the cavity mode and QD. The half-monolithic design gives more spatial and spectral tuning abilities, relatively to fully monolithic structures. This unique micro-cavity design will potentially enable us to both reach the cavity quantum electrodynamics (QED) strong coupling regime and realize the deterministic generation of single photons on demand.
A hemispherical, high-solid-angle optical micro-cavity for cavity-QED studies.
Cui, Guoqiang; Hannigan, J M; Loeckenhoff, R; Matinaga, F M; Raymer, M G; Bhongale, S; Holland, M; Mosor, S; Chatterjee, S; Gibbs, H M; Khitrova, G
2006-03-20
We report a novel hemispherical micro-cavity that is comprised of a planar integrated semiconductor distributed Bragg reflector (DBR) mirror, and an external, concave micro-mirror having a radius of curvature 50 microm. The integrated DBR mirror containing quantum dots (QD), is designed to locate the QDs at an antinode of the field in order to maximize the interaction between the QD and cavity. The concave micro-mirror, with high-reflectivity over a large solid-angle, creates a diffraction-limited (sub-micron) mode-waist at the planar mirror, leading to a large coupling constant between the cavity mode and QD. The half-monolithic design gives more spatial and spectral tuning abilities, relatively to fully monolithic structures. This unique micro-cavity design will potentially enable us to both reach the cavity quantum electrodynamics (QED) strong coupling regime and realize the deterministic generation of single photons on demand.
Numerical Investigation on Micro-Cavity Effect of Top-Emitting Organic Light Emitting Diode.
Lee, Hyeongi; Hwang, Youngwook; Won, Taeyoung
2015-02-01
In this paper, we report our numerical investigation on the top-emitting OLED (Organic Light Emitting Diodes) with micro-cavity. Our numerical model includes an ensemble of radiating dipole antennas for light emission as well as Poisson Equation for carrier injection and transportation. We formulated a set of differential equations by the Finite Element Method. Our simulation revealed that the recombination rate is affected by the thickness of each layer comprising the OLED structure and the amount of emission is determined by the total thickness of the OLED structure due to micro-cavity effect which is observed in between the total reflection layer and the half reflection layer. Our numerical solver enables us to optimize the OLED structure and thereby improve the external quantum efficiency.
NASA Astrophysics Data System (ADS)
Wang, Xiao-Peng; Jiang, Ping; Chen, Tian-Ning; Zhu, Jian
2015-10-01
In this paper, the tuning characteristics of band gaps and waveguides in a locally resonant phononic crystal structure, consisting of multiple square stubs deposited on a thin homogeneous plate, are investigated. Using the finite element method and supercell technique, the dispersion relationships and power transmission spectra of those structures are calculated. In contrast to a system of one square stub, systems of multiple square stubs show wide band gaps at lower frequencies and an increased quantity of band gaps at higher frequencies. The vibration modes of the band gap edges are analyzed to clarify the mechanism of the generation of the lowest band gap. Additionally, the influence of the stubs arrangement on the band gaps in multi-stub systems is investigated. The arrangements of the stubs were found to influence the band gaps; this is critical to understand for practical applications. Based on this finding, a novel method to form defect scatterers by changing the arrangement of square stubs in a multi-stub perfect phononic crystal plate was developed. Defect bands can be induced by creating defects inside the original complete band gaps. The frequency can then be tuned by changing the defect scatterers' stub arrangement. These results will help in fabricating devices such as acoustic filters and waveguides whose band frequency can be modulated.
NASA Astrophysics Data System (ADS)
Devashish, D.; Hasan, Shakeeb B.; van der Vegt, J. J. W.; Vos, Willem L.
2017-04-01
We study numerically the reflectivity of three-dimensional (3D) photonic crystals with a complete 3D photonic band gap. We employ the finite element method to study crystals with the cubic diamondlike inverse woodpile structure. The high-index backbone has a dielectric function similar to silicon. We study crystals with a range of thicknesses up to ten unit cells (L ≤10 c ). The crystals are surrounded by vacuum, and have a finite support as in experiments. The polarization-resolved reflectivity spectra reveal Fabry-Pérot fringes related to standing waves in the finite crystal, as well as broad stop bands with nearly 100 % reflectivity, even for thin crystals. The frequency ranges of the stop bands change little with angle of incidence, which is plausible since the stop bands are part of the 3D band gap. Moreover, this result supports the previous assertion that intense reflection peaks measured with a large numerical aperture provide a faithful signature of the 3D photonic band gap. For p -polarized waves, we observe an intriguing hybridization between the Fabry-Pérot resonances and the Brewster angle that remains to be observed in experiments. From the strong reflectivity peaks, it is inferred that the maximum reflectivity observed in experiments is not limited by finite size. The frequency ranges of the stop bands agree very well with stop gaps in the photonic band structure that pertain to infinite and perfect crystals. The angle-dependent reflectivity spectra provide an improved interpretation of the reflectivity measurements performed with a certain numerical aperture and a new insight in the crystal structure, namely unequal pore radii in X and Z directions. The Bragg attenuation lengths LB are found to be smaller by a factor 6 to 9 than earlier estimates that are based on the width of the stop band. Hence, crystals with a thickness of 12 unit cells studied in experiments are in the thick crystal limit (L ≫LB ). Our reflectivity calculations suggest
Band-gap engineering in TiO2-based ternary oxides
NASA Astrophysics Data System (ADS)
McLeod, J. A.; Green, R. J.; Kurmaev, E. Z.; Kumada, N.; Belik, A. A.; Moewes, A.
2012-05-01
The electronic structure of several ternary oxides (Sn2TiO4, PbTiO3, Bi2Ti4O11, and Bi4Ti3O12) based on binary lone-pair oxides (SnO, PbO, and Bi2O3) and a d0 oxide (TiO2) is investigated using soft x-ray spectroscopy and electronic-structure calculations. We find that the valence band of these ternary oxides is bounded by bonding (at the bottom of the valence band) and antibonding (at the top of the valence band) O 2p lone-pair ns (Sn 5s, Pb 6s, Bi 6s) hybridized states, while the conduction band is dominated by unoccupied Ti 3d states. The existence of these two features is found to be independent of crystal structure or stoichiometry. The calculated hybridization in the bonding O 2p lone-pair ns states is in reasonable agreement with the relative intensity of this feature in the measured x-ray emission spectra. The dominant influence on the conduction and the valence bands in the ternary oxides is due to different aspects of the electronic structure in the parent binary oxides, and we consequently find that the band gap of the ternary oxide is found to be a stoichiometric-weighed addition of the band gaps of the parent oxides.
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.
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.
Band gap and conductivity evaluation of carbon nanotube with hematite for green ammonia synthesis
NASA Astrophysics Data System (ADS)
Rehman, Zia Ur; Yahya, Noorhana; Shafie, A'fza; Soleimani, Hassan; Alqasim, Bilal Hassan; Irfan, Muhammad; Qureshi, Saima
2016-11-01
To understand the change in number of electrons, band gap and total energy in the catalyst simulation was performed using Cambridge Serial Total Energy Package (CASTEP). Two catalyst were taken into consideration namely carbon nanotubes (CNTs) and hematite adjacent with CNTs. The simulation based study of the adsorption of hydrogen and nitrogen with reference to change in number of electron and band-gap of carbon nano tubes and hematite mixed with carbon nanotubes was not reported in literature. For this reason carbon nanotubes band gap for different chirality and number of walls was calculated through simulation. After that simulation for number of electrons, band gap and average total energy of CNTs alone and a mixture hematite with CNTs was performed before and after adsorption of hydrogen and nitrogen. From simulation the number of electrons were found to be doubled for hematite mixed with CNTs and average total energy was also increased as compared to similar parameter for CNTs without hematite. In conclusion the hematite with carbon nanotubes is preferred candidate for ammonia synthesis using magnetic induction method. Ammonia synthesis was done using MIM. Ammonia yield was quantified by Kjaldal method.
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.
Homoclinic nonlinear band gap transmission threshold in discrete optical waveguide arrays
NASA Astrophysics Data System (ADS)
Togueu Motcheyo, A. B.; Tchinang Tchameu, J. D.; Siewe Siewe, M.; Tchawoua, C.
2017-09-01
We show for the first time that supratransmission threshold can be found in discrete nonlinear Schrödinger equation modelling the optical waveguide arrays with Kerr nonlinearity using two-dimensional map approach. Called homoclinic nonlinear band gap threshold, this amplitude is in agreement with the numerical one even for the strongly discrete aspect of the waveguide and for the large frequencies.
Vacuum-ultraviolet characterization of sapphire, ALON, and spinel near the band gap
NASA Astrophysics Data System (ADS)
Thomas, Michael E.; Tropf, William J.; Gilbert, Summer L.
1993-06-01
UV properties are presently investigated immediately above and below the bandgap of polycrystalline Al23O27N5 (ALON), single-crystal sapphire, and spinel. Room-temperature transmission and reflection measurements are conducted on these materials from 2500 to 1150 A; the corresponding absorption coefficient at the band gap is represented by Urbach's rule.
Size effect on the electronic and optical band gap of CdSe QD
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.
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.
Nanoscale mapping of optical band gaps using monochromated electron energy loss spectroscopy.
Zhan, W; Granerød, C S; Venkatachalapathy, V; Johansen, K M H; Jensen, I J T; Kuznetsov, A Yu; Prytz, Ø
2017-03-10
Using monochromated electron energy loss spectroscopy in a probe-corrected scanning transmission electron microscope we demonstrate band gap mapping in ZnO/ZnCdO thin films with a spatial resolution below 10 nm and spectral precision of 20 meV.
Electron beam fracturing of ZnO nanostructures and modification in optical band gap
NASA Astrophysics Data System (ADS)
Siraj, K.; Kanwal, M.; Saleem, S.; Pedarnig, J. D.; Rafique, M. S.; Naseem, S.
2016-12-01
In our previous work Siraj et al (J Alloys Comp 563:280, 2013), the electron beam irradiation at high energies (6-15 MeV) at constant dose of 30 Gy produced Zinc oxide elongated nanostructures and modified the optical band gap energies accordingly. In present work, those nanostructures are fractured to smaller sizes by increasing the electron doses to 100 and 200 Gy. The very high temperature gradient induced stresses are responsible for further fracturing of ZnO nanostructures. The optical properties such as refractive index, extinction coefficient and optical band gap energy have also modified when higher cumulative electron doses are used. The optical band gap energies are found to decrease by increasing electron doses at all used electron energies, which is attributed to the production of different defects like vacancies, unpaired bonds, nanovoids, nanocavities, nanocracks and high strains. The electron beam irradiation of ZnO thin films at used parameters (doses and energies) is found to be plausible technique to produce nanostructures of different sizes and accordingly modify the optical band gap energies. The results can be beneficial for optical and optoelectronic industries.
MoS2-WSe2 Hetero Bilayer: Possibility of Mechanical Strain Induced Band Gap Engineering
NASA Astrophysics Data System (ADS)
Sharma, Munish; Kumar, Ashok; Ahluwalia, P. K.
2014-03-01
The tunability of band gap in two-dimensional (2D) hetero-bilayers of MoS2-WSe2 with applied mechanical strains (in-plane and out-of-plane) in two different types of stackings (AA and AB) have been investigated in the framework of density functional theory (DFT). The in-plane biaxial tensile strain is found to reduce electronic band gap monotonically and rendered considered bilayer into metal at 6% of applied strain. The transition pressure required for complete semiconductor-to-metal transition is found to be of 7.89 GPa while tensile strength of the reported hetero-bilayer has been calculated 10 GPa at 25% strain. In case of vertical compression strain, 16 GPa pressure has been calculated for complete semiconductor-to-metal transition. The band-gap deformation potentials and effective masses (electron and hole) have been found to posses strong dependence on the type of applied strain. Such band gap engineering in controlled manner (internal control by composition and external control by applied strain) makes the considered hetero-bilayer as a strong candidate for the application in variety of nano scale devices.
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.
The size and shape dependence of graphene domain on the band gap of h-BN
NASA Astrophysics Data System (ADS)
Kah, Cherno B.; Kirigeehanage, Saliya; Smith, Lyle; Yu, Ming; Jayanthi, Chakram; Wu, Shiyu
2015-03-01
This talk will report the structure and electronic characteristics of graphene domains embedded in a hexagonal boron-nitride sheet (h-BN) with the goal of band gap tuning in mind. Different shapes (triangular, circular, rectangular, and irregular structures) and sizes of graphene domains will be studied. The structural stability of these hybrid materials will be studied using a new generation of the semi-empirical Hamiltonian (SCED-LCAO) developed recently [arXiv:1408.4931]. It is found that the lattice mismatch between graphene domains and the h-BN generates large strain, leading to a reduction or a symmetry breaking of the hexagonal lattice of h-BN. The extent of the strain depends on the shape and the size of the domain, as well as on the distribution of B atoms around the graphene domains. This effect also creates impurity states in the band gap of h-BN and changes the band gap. The interplay between the shape and size of graphene domains, the local strain around the domains and the nature of the impurity states on the band gap of h-BN will be discussed.
Tunable band gap photoluminescence from atomically thin transition-metal dichalcogenide alloys.
Chen, Yanfeng; Xi, Jinyang; Dumcenco, Dumitru O; Liu, Zheng; Suenaga, Kazu; Wang, Dong; Shuai, Zhigang; Huang, Ying-Sheng; Xie, Liming
2013-05-28
Band gap engineering of atomically thin two-dimensional (2D) materials is the key to their applications in nanoelectronics, optoelectronics, and photonics. Here, for the first time, we demonstrate that in the 2D system, by alloying two materials with different band gaps (MoS2 and WS2), tunable band gap can be obtained in the 2D alloys (Mo(1-x)W(x)S(2) monolayers, x = 0-1). Atomic-resolution scanning transmission electron microscopy has revealed random arrangement of Mo and W atoms in the Mo(1-x)W(x)S(2) monolayer alloys. Photoluminescence characterization has shown tunable band gap emission continuously tuned from 1.82 eV (reached at x = 0.20) to 1.99 eV (reached at x = 1). Further, density functional theory calculations have been carried out to understand the composition-dependent electronic structures of Mo(1-x)W(x)S(2) monolayer alloys.
Zhang, Shengli; Yan, Zhong; Li, Yafei; Chen, Zhongfang; Zeng, Haibo
2015-03-02
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. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Band gap engineering in penta-graphene by substitutional doping: first-principles calculations.
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.
Nanoscale mapping of optical band gaps using monochromated electron energy loss spectroscopy
NASA Astrophysics Data System (ADS)
Zhan, W.; Granerød, C. S.; Venkatachalapathy, V.; Johansen, K. M. H.; Jensen, I. J. T.; Kuznetsov, A. Yu; Prytz, Ø.
2017-03-01
Using monochromated electron energy loss spectroscopy in a probe-corrected scanning transmission electron microscope we demonstrate band gap mapping in ZnO/ZnCdO thin films with a spatial resolution below 10 nm and spectral precision of 20 meV.
Steric engineering of metal-halide perovskites with tunable optical band gaps.
Filip, Marina R; Eperon, Giles E; Snaith, Henry J; Giustino, Feliciano
2014-12-15
Owing to their high energy-conversion efficiency and inexpensive fabrication routes, solar cells based on metal-organic halide perovskites have rapidly gained prominence as a disruptive technology. An attractive feature of perovskite absorbers is the possibility of tailoring their properties by changing the elemental composition through the chemical precursors. In this context, rational in silico design represents a powerful tool for mapping the vast materials landscape and accelerating discovery. Here we show that the optical band gap of metal-halide perovskites, a key design parameter for solar cells, strongly correlates with a simple structural feature, the largest metal-halide-metal bond angle. Using this descriptor we suggest continuous tunability of the optical gap from the mid-infrared to the visible. Precise band gap engineering is achieved by controlling the bond angles through the steric size of the molecular cation. On the basis of these design principles we predict novel low-gap perovskites for optimum photovoltaic efficiency, and we demonstrate the concept of band gap modulation by synthesising and characterising novel mixed-cation perovskites.
NASA Astrophysics Data System (ADS)
Do, Dat T.; Mahanti, S. D.
2014-04-01
An interesting class of tetrahedrally coordinated ternary compounds has attracted considerable interest because of their potential as good thermoelectrics. These compounds, denoted as I3-V-VI4, contain three monovalent-I (Cu, Ag), one nominally pentavalent-V (P, As, Sb, Bi), and four hexavalent-VI (S, Se, Te) atoms; and can be visualized as ternary derivatives of the II-VI zincblende or wurtzite semiconductors, obtained by starting from four unit cells of (II-VI) and replacing four type II atoms by three type I and one type V atoms. We find that nominally pentavalent-V atoms are effectively trivalent and their lone (ns2) pairs play an active role in opening up a gap. The lowest conduction band is a strongly hybridized anti-bonding combination of the lone pair and chalcogen (VI) p-states. The magnitude of the gap is sensitive to the nature of the exchange interaction (local vs non-local) and the V-VI distance. We also find that the electronic structure near the gap can be reproduced extremely well within a local theory if one can manipulate the position of the filled d bands of Cu and Ag by an effectively large U.
Photonic band gap in isotropic hyperuniform disordered solids with low dielectric contrast.
Man, Weining; Florescu, Marian; Matsuyama, Kazue; Yadak, Polin; Nahal, Geev; Hashemizad, Seyed; Williamson, Eric; Steinhardt, Paul; Torquato, Salvatore; Chaikin, Paul
2013-08-26
We report the first experimental demonstration of a TE-polarization photonic band gap (PBG) in a 2D isotropic hyperuniform disordered solid (HUDS) made of dielectric media with a dielectric index contrast of 1.6:1, very low for PBG formation. The solid is composed of a connected network of dielectric walls enclosing air-filled cells. Direct comparison with photonic crystals and quasicrystals permitted us to investigate band-gap properties as a function of increasing rotational isotropy. We present results from numerical simulations proving that the PBG observed experimentally for HUDS at low index contrast has zero density of states. The PBG is associated with the energy difference between complementary resonant modes above and below the gap, with the field predominantly concentrated in the air or in the dielectric. The intrinsic isotropy of HUDS may offer unprecedented flexibilities and freedom in applications (i. e. defect architecture design) not limited by crystalline symmetries.
Strain engineering band gap, effective mass and anisotropic Dirac-like cone in monolayer arsenene
Wang, Can; Xia, Qinglin Nie, Yaozhuang; Rahman, Mavlanjan; Guo, Guanghua
2016-03-15
The electronic properties of two-dimensional puckered arsenene have been investigated using first-principles calculations. The effective mass of electrons exhibits highly anisotropic dispersion in intrinsic puckered arsenene. Futhermore, we find that out-of-plane strain is effective in tuning the band gap, as the material undergoes the transition into a metal from an indirect gap semiconductor. Remarkably, we observe the emergence of Dirac-like cone with in-plane strain. Strain modulates not only the band gap of monolayer arsenene, but also the effective mass. Our results present possibilities for engineering the electronic properties of two-dimensional puckered arsenene and pave a way for tuning carrier mobility of future electronic devices.
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).
A simple-versatile approach to achieve all-Si-based optical micro-cavities
NASA Astrophysics Data System (ADS)
Gallo, I. B.; Zanatta, A. R.
2013-02-01
At present, solid thin films are recognized by their well established and mature processing technology that is able to produce components which, depending on their main characteristics, can perform either passive or active functions. Additionally, Si-based materials in the form of thin films perfectly match the concept of miniaturized and low-consumption devices—as required in various modern technological applications. Part of these aspects was considered in the present work that was concerned with the study of optical micro-cavities entirely based on silicon and silicon nitride thin films. The structures were prepared by the sputtering deposition method which, due to the adopted conditions (atmosphere and deposition rate) and arrangement of layers, provided cavities operating either in the visible (at ˜670 nm) or in the near-infrared (at ˜1560 nm) wavelength ranges. The main differential of the work relies on the construction of optical micro-cavities with a reduced number of periods whose main properties can be changed by thermal annealing treatments. The work also discusses the angle-dependent behavior of the optical transmission profiles as well as the use of the comsol software package to simulate the micro-cavities.
Development of ultra-precision micro-cavity measurement technique in HIT-UOI
NASA Astrophysics Data System (ADS)
Cui, Jiwen; Li, Lei; Tan, Jiubin
2010-08-01
Micro cavities with high aspect ratio are widely used in different fields including aerospace and defense industries with the development of manufacturing technology. So how to measure the dimension of these cavities has become one of the major research subjects in the field of measurement and instrument. This paper describes some activities of the precision micro cavity measurement technique in Center of Ultra-precision Optoelectronic Instrument (UOI), Harbin Institute of Technology (HIT). The key issue of micro cavity measurement in UOI is called touch-trigger measurement method. The first scheme is double optical fiber coupling, in which light coming from the incident optical fiber is transmitted in the reversal direction via the optical fiber coupling into the effluent optical fiber, the lateral displacement of the touch-trigger sensor is transformed into the deflexion of light coming out from the effluent optical fiber, and the deflexion is transformed into an image signal by the object lens and CCD capturing system. And the second scheme is micro focal-length collimation, in which a fiber stem with a ball mounted on its end is used as a probe and a small segment of it is used as a cylindrical lens to collimate a point light source and image it to a camera, the deflection of the fiber stem can be inferred from the change in image acquired by the camera with ultrahigh displacement sensitivity. Experiments for these activities will be given with a focus on the measurement results and repeatability uncertainty.
Nonlinear pressure dependence of the direct band gap in adamantine ordered-vacancy compounds
Manjon, F J; Gomis,; Rodriguez-Hernandez, P; Perez-Gonzalez, E; Munoz, A; Errandonea, D.; Ruiz-Fuertes, J; Segura, A; Fuentes-Cabrera, Miguel A; Tiginyanu, IM; Ursaki, VV
2010-01-01
A strong nonlinear pressure dependence of the optical absorption edge has been measured in defect chalcopyrites CdGa{sub 2}Se{sub 4} and HgGa{sub 2}Se{sub 4}. The behavior is due to the nonlinear pressure dependence of the direct band-gap energy in these compounds as confirmed by ab initio calculations. Our calculations for CdGa{sub 2}Se{sub 4}, HgGa{sub 2}Se{sub 4} and monoclinic {beta}-Ga{sub 2}Se{sub 3} provide evidence that the nonlinear pressure dependence of the direct band-gap energy is a general feature of adamantine ordered-vacancy compounds irrespective of their composition and crystalline structure. The nonlinear behavior is due to a conduction band anticrossing at the {Gamma} point of the Brillouin zone caused by the presence of ordered vacancies in the unit cell of these tetrahedrally coordinated compounds.
Effect of Sn on the optical band gap determined using absorption spectrum fitting method
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.
NASA Astrophysics Data System (ADS)
Ozkaya, Efe; Yilmaz, Cetin
2017-02-01
The effect of eddy current damping on a novel locally resonant periodic structure is investigated. The frequency response characteristics are obtained by using a lumped parameter and a finite element model. In order to obtain wide band gaps at low frequencies, the periodic structure is optimized according to certain constraints, such as mass distribution in the unit cell, lower limit of the band gap, stiffness between the components in the unit cell, the size of magnets used for eddy current damping, and the number of unit cells in the periodic structure. Then, the locally resonant periodic structure with eddy current damping is manufactured and its experimental frequency response is obtained. The frequency response results obtained analytically, numerically and experimentally match quite well. The inclusion of eddy current damping to the periodic structure decreases amplitudes of resonance peaks without disturbing stop band width.
Effect of Sn on the optical band gap determined using absorption spectrum fitting method
NASA Astrophysics Data System (ADS)
Heera, Pawan; Kumar, Anup; Sharma, Raman
2015-05-01
We report the preparation and the optical studies on tellurium rich glasses thin films. The thin films of Se30Te70-x Snx 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.
The Development of Layered Photonic Band Gap Structures Using a Micro-Transfer Molding Technique
Sutherland, Kevin Jerome
2001-01-01
Photonic band gap (PBG) crystals are periodic dielectric structures that manipulate electromagnetic radiation in a manner similar to semiconductor devices manipulating electrons. Whereas a semiconductor material exhibits an electronic band gap in which electrons cannot exist, similarly, a photonic crystal containing a photonic band gap does not allow the propagation of specific frequencies of electromagnetic radiation. This phenomenon results from the destructive Bragg diffraction interference that a wave propagating at a specific frequency will experience because of the periodic change in dielectric permitivity. This gives rise to a variety of optical applications for improving the efficiency and effectiveness of opto-electronic devices. These applications are reviewed later. Several methods are currently used to fabricate photonic crystals, which are also discussed in detail. This research involves a layer-by-layer micro-transfer molding ({mu}TM) and stacking method to create three-dimensional FCC structures of epoxy or titania. The structures, once reduced significantly in size can be infiltrated with an organic gain media and stacked on a semiconductor to improve the efficiency of an electronically pumped light-emitting diode. Photonic band gap structures have been proven to effectively create a band gap for certain frequencies of electro-magnetic radiation in the microwave and near-infrared ranges. The objective of this research project was originally two-fold: to fabricate a three dimensional (3-D) structure of a size scaled to prohibit electromagnetic propagation within the visible wavelength range, and then to characterize that structure using laser dye emission spectra. As a master mold has not yet been developed for the micro transfer molding technique in the visible range, the research was limited to scaling down the length scale as much as possible with the current available technology and characterizing these structures with other methods.
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
NASA Astrophysics Data System (ADS)
Choi, Jun Young; Heo, Keun; Cho, Kyung-Sang; Hwang, Sung Woo; Kim, Sangsig; Lee, Sang Yeol
2016-11-01
We investigated the band gap of SiZnSnO (SZTO) with different Si contents. Band gap engineering of SZTO is explained by the evolution of the electronic structure, such as changes in the band edge states and band gap. Using ultraviolet photoelectron spectroscopy (UPS), it was verified that Si atoms can modify the band gap of SZTO thin films. Carrier generation originating from oxygen vacancies can modify the band-gap states of oxide films with the addition of Si. Since it is not easy to directly derive changes in the band gap states of amorphous oxide semiconductors, no reports of the relationship between the Fermi energy level of oxide semiconductor and the device stability of oxide thin film transistors (TFTs) have been presented. The addition of Si can reduce the total density of trap states and change the band-gap properties. When 0.5 wt% Si was used to fabricate SZTO TFTs, they showed superior stability under negative bias temperature stress. We derived the band gap and Fermi energy level directly using data from UPS, Kelvin probe, and high-resolution electron energy loss spectroscopy analyses.
Choi, Jun Young; Heo, Keun; Cho, Kyung-Sang; Hwang, Sung Woo; Kim, Sangsig; Lee, Sang Yeol
2016-01-01
We investigated the band gap of SiZnSnO (SZTO) with different Si contents. Band gap engineering of SZTO is explained by the evolution of the electronic structure, such as changes in the band edge states and band gap. Using ultraviolet photoelectron spectroscopy (UPS), it was verified that Si atoms can modify the band gap of SZTO thin films. Carrier generation originating from oxygen vacancies can modify the band-gap states of oxide films with the addition of Si. Since it is not easy to directly derive changes in the band gap states of amorphous oxide semiconductors, no reports of the relationship between the Fermi energy level of oxide semiconductor and the device stability of oxide thin film transistors (TFTs) have been presented. The addition of Si can reduce the total density of trap states and change the band-gap properties. When 0.5 wt% Si was used to fabricate SZTO TFTs, they showed superior stability under negative bias temperature stress. We derived the band gap and Fermi energy level directly using data from UPS, Kelvin probe, and high-resolution electron energy loss spectroscopy analyses. PMID:27812035
Choi, Jun Young; Heo, Keun; Cho, Kyung-Sang; Hwang, Sung Woo; Kim, Sangsig; Lee, Sang Yeol
2016-11-04
We investigated the band gap of SiZnSnO (SZTO) with different Si contents. Band gap engineering of SZTO is explained by the evolution of the electronic structure, such as changes in the band edge states and band gap. Using ultraviolet photoelectron spectroscopy (UPS), it was verified that Si atoms can modify the band gap of SZTO thin films. Carrier generation originating from oxygen vacancies can modify the band-gap states of oxide films with the addition of Si. Since it is not easy to directly derive changes in the band gap states of amorphous oxide semiconductors, no reports of the relationship between the Fermi energy level of oxide semiconductor and the device stability of oxide thin film transistors (TFTs) have been presented. The addition of Si can reduce the total density of trap states and change the band-gap properties. When 0.5 wt% Si was used to fabricate SZTO TFTs, they showed superior stability under negative bias temperature stress. We derived the band gap and Fermi energy level directly using data from UPS, Kelvin probe, and high-resolution electron energy loss spectroscopy analyses.
NASA Astrophysics Data System (ADS)
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.
2015-06-01
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.
Ab initio electronic structure of a small band gap polymer: Poly-aminosquaraine
NASA Astrophysics Data System (ADS)
Brocks, G.
1995-02-01
Poly-aminosquaraine is the prototype of a class of organic polymers which recently has been shown to provide a route towards small band gap materials. We predict that poly-aminosquaraine has a small band gap of ˜0.5 eV. Our prediction is based upon a detailed analysis of first-principles calculations of the geometrical and the electronic structure, using the Car-Parrinello technique of simultaneous optimization. We analyze the bands around the Fermi level in terms of a simple tight-binding model based upon the highest occupied and lowest occupied (HOMO/LUMO) states of the individual squaraine molecules. The small band gap of the polymer is shown to be the result of the small splitting between the occupied and the unoccupied states of the squaraine molecule combined with a favorable hybridization in the polymer. It should be possible to analyze the electronic structure of a wide class of squaraine based polymers in the same way.
Tunable quasiparticle band gap in few-layer GaSe/graphene van der Waals heterostructures
NASA Astrophysics Data System (ADS)
Ben Aziza, Zeineb; Pierucci, Debora; Henck, Hugo; Silly, Mathieu G.; David, Christophe; Yoon, Mina; Sirotti, Fausto; Xiao, Kai; Eddrief, Mahmoud; Girard, Jean-Christophe; Ouerghi, Abdelkarim
2017-07-01
Two-dimensional (2D) materials have recently been the focus of extensive research. By following a similar trend as graphene, other 2D materials, including transition metal dichalcogenides (M X2 ) and metal mono-chalcogenides (MX), show great potential for ultrathin nanoelectronic and optoelectronic devices. Despite the weak nature of interlayer forces in semiconducting MX materials, their electronic properties are highly dependent on the number of layers. Using scanning tunneling microscopy and spectroscopy, we demonstrate the tunability of the quasiparticle energy gap of few-layered gallium selenide (GaSe) directly grown on a bilayer graphene substrate by molecular beam epitaxy. Our results show that the band gap is about 3.50 ± 0.05 eV for single-tetralayer, 3.00 ±0.05 eV for bi-tetralayer, and 2.30 ±0.05 eV for tri-tetralayer GaSe. This band-gap evolution of GaSe, particularly the shift of the valence band with respect to the Fermi level, was confirmed by angle-resolved photoemission spectroscopy (ARPES) measurements and our theoretical calculations. Moreover, we observed a charge transfer in the GaSe/graphene van der Waals (vdW) heterostructure using ARPES. These findings demonstrate the high impact on the GaSe electronic band structure and electronic properties that can be obtained by the control of 2D materials layer thickness and the graphene induced doping.
Enhanced thermoelectric performance in the Rashba semiconductor BiTeI through band gap engineering.
Wu, Lihua; Yang, Jiong; Zhang, Tiansong; Wang, Shanyu; Wei, Ping; Zhang, Wenqing; Chen, Lidong; Yang, Jihui
2016-03-02
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.
Enhanced thermoelectric performance in the Rashba semiconductor BiTeI through band gap engineering
NASA Astrophysics Data System (ADS)
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.
Band gap reduction in GaNSb alloys due to the anion mismatch
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.
NASA Astrophysics Data System (ADS)
Andres-Penares, Daniel; Cros, Ana; Martínez-Pastor, Juan P.; Sánchez-Royo, Juan F.
2017-04-01
Gallium selenide is one of the most promising candidates to extend the window of band gap values provided by existing two-dimensional semiconductors deep into the visible potentially reaching the ultraviolet. However, the tunability of its band gap by means of quantum confinement effects is still unknown, probably due to poor nanosheet stability. Here, we demonstrate that the optical band gap band of GaSe nanosheets can be tuned by ∼120 meV from bulk to 8 nm thick. The luminescent response of very thin nanosheets (<8 nm) is strongly quenched due to early oxidation. Oxidation favors the emergence of sharp material nanospikes at the surface attributable to strain relaxation. Simultaneously, incorporated oxygen progressively replaces selenium giving rise to Ga2O3, with a residual presence of Ga2Se3 that tends to desorb. These results are relevant for the development and design of visible/ultraviolet electronics and optoelectronics with tunable functionalities based on atomically thin GaSe.
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.
Andres-Penares, Daniel; Cros, Ana; Martínez-Pastor, Juan P; Sánchez-Royo, Juan F
2017-04-28
Gallium selenide is one of the most promising candidates to extend the window of band gap values provided by existing two-dimensional semiconductors deep into the visible potentially reaching the ultraviolet. However, the tunability of its band gap by means of quantum confinement effects is still unknown, probably due to poor nanosheet stability. Here, we demonstrate that the optical band gap band of GaSe nanosheets can be tuned by ∼120 meV from bulk to 8 nm thick. The luminescent response of very thin nanosheets (<8 nm) is strongly quenched due to early oxidation. Oxidation favors the emergence of sharp material nanospikes at the surface attributable to strain relaxation. Simultaneously, incorporated oxygen progressively replaces selenium giving rise to Ga2O3, with a residual presence of Ga2Se3 that tends to desorb. These results are relevant for the development and design of visible/ultraviolet electronics and optoelectronics with tunable functionalities based on atomically thin GaSe.
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.
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.
Ordering-induced direct-to-indirect band gap transition in multication semiconductor compounds
NASA Astrophysics Data System (ADS)
Park, Ji-Sang; Yang, Ji-Hui; Kanevce, Ana; Choi, Sukgeun; Repins, Ingrid L.; Wei, Su-Huai
2015-02-01
Using first-principles calculations and symmetry analysis, we show that as cation atoms in a zinc blende-based semiconductor are replaced through atomic mutation (e.g., evolve from ZnSe to CuGaS e2 to C u2ZnGeS e4 ), the band gaps of the semiconductors will become more and more indirect because of the band splitting at the zone boundary, and in some cases will even form the segregating states. For example, although ZnSe is a direct band gap semiconductor, quaternary compounds C u2ZnGeS e4 and C u2ZnSnS e4 can be indirect band gap semiconductors if they form the primitive mixed CuAu ordered structures. We also find that the stability and the electronic structure of the quaternary polytypes with different atomic ordering are almost negative-linearly correlated. We suggest that these intrinsic properties of the multication semiconductors can have a large influence on the design and device performance of these materials.
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.
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…
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…
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.
Theoretical studies on the thermopower of semiconductors and low-band-gap crystalline polymers
NASA Astrophysics Data System (ADS)
Gao, Xing; Uehara, Kentaro; Klug, Dennis D.; Patchkovskii, S.; Tse, John S.; Tritt, Terry M.
2005-09-01
A numerical procedure has been used for the prediction of the Seebeck coefficient of a crystalline material based on its electronic band structure with the goal of testing this approach on the simple polymers polythiophene and polyaminosquaraine. The investigation of several representative materials, including the crystalline solids β-Zn4Sb3 and AuIn2 and these polymers, under ambient or external pressure conditions, indicates that Seebeck coefficients can be calculated within the rigid-band and constant-relaxation-time approximations. The results are in semiquantitative agreement with experiment and provide a basic understanding of the mechanisms for thermopower. These theoretical results together with previous similar studies show that band-structure calculations can be used to guide the rational design of high-performance thermoelectric materials. We also suggest that appropriate and specially engineered doped low-band-gap polymers may be promising candidate materials for thermoelectric applications.
Microscopic theoretical model study of band gap opening in AA-stacked bi-layer graphene
Sahu, Sivabrata Parashar, S. K. S.; Rout, G. C.
2016-05-06
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.
Tang, Qing; Bao, Jie; Li, Yafei; Zhou, Zhen; Chen, Zhongfang
2014-08-07
Density functional theory computations with dispersion corrections (DFT-D) were performed to investigate the dihalogen interactions and their effect on the electronic band structures of halogenated (fluorinated and chlorinated) BN bilayers and aligned halogen-passivated zigzag BN nanoribbons (BNNRs). Our results reveal the presence of considerable homo-halogen (FF and ClCl) interactions in bilayer fluoro (chloro)-BN sheets and the aligned F (Cl)-ZBNNRs, as well as substantial hetero-halogen (FCl) interactions in hybrid fluoro-BN/chloro-BN bilayer and F-Cl-ZBNNRs. The existence of interfacial dihalogen interactions leads to significant band-gap modifications for the studied BN nanosystems. Compared with the individual fluoro (chloro)-BN monolayers or pristine BNNRs, the gap reduction in bilayer fluoro-BN (B-FF-N array), hybrid fluoro-BN/chloro-BN bilayer (N-FCl-N array), aligned Cl-ZBNNRs (B-ClCl-N alignment), and hybrid F-Cl-ZBNNRs (B-FCl-N alignment) is mainly due to interfacial polarizations, while the gap narrowing in bilayer chloro-BN (N-ClCl-N array) is ascribed to the interfacial nearly-free-electron states. Moreover, the binding strengths and electronic properties of the interactive BN nanosheets and nanoribbons can be controlled by applying an external electric field, and extensive modulation from large-gap to medium-gap semiconductors, or even metals can be realized by adjusting the direction and strength of the applied electric field. This interesting strategy for band gap control based on weak interactions offers unique opportunities for developing BN nanoscale electronic devices.
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.
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.
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.
Strong interaction of a transmon qubit with 1D band-gap medium
NASA Astrophysics Data System (ADS)
Liu, Yanbing; Sadri, Darius; Houck, Andrew; Bronn, Nicholas; Chow, Jerry; Gambetta, Jay
2015-03-01
The spontaneous emission of an atom will be enhanced or suppressed in a structured vacuum, commonly known as Purcell effect. Moreover, in a frequency gap medium, an atom-photon bound state is predicted to exist in the band gap, causing the localization of light. Here using the technology of circuit quantum electrodynamics, we experimentally explore this mechanism by fabricating a microwave step-impedance filter strongly coupled to a transmon qubit. Standard transmission and spectroscopy measurements support the existence of atom-photon bound states in the system. Correlation measurement shows that the atom-photon interaction induces strong correlation of the transmitted light through the system. Thanks support from IARPA
Theoretical aspects of photonic band gap in 1D nano structure of LN: MgLN periodic layer
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.
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.
Formation of Bragg band gaps in anisotropic phononic crystals analyzed with the empty lattice model
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
Formation of Bragg band gaps in anisotropic phononic crystals analyzed with the empty lattice model
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 and 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.
Orbital Localization, Charge Transfer, and Band Gaps in Semilocal Density-Functional Theory
NASA Astrophysics Data System (ADS)
Armiento, R.; Kümmel, S.
2013-07-01
We derive an exchange energy functional of generalized gradient form with a corresponding potential that changes discontinuously at integer particle numbers. The functional is semilocal, yet incorporates key features that are connected to the derivative discontinuity of Kohn-Sham density-functional theory. We validate our construction for several paradigm systems and explain how it addresses central well-known deficiencies of antecedent semilocal methods, i.e., the description of charge transfer, properly localized orbitals, and band gaps. We find, e.g., an improved shell structure for atoms, eigenvalues that more closely correspond to ionization energies, and an improved description of band structure where localized states are lowered in energy.
Instantaneous band gap collapse in photoexcited monoclinic VO2 due to photocarrier doping.
Wegkamp, Daniel; Herzog, Marc; Xian, Lede; Gatti, Matteo; Cudazzo, Pierluigi; McGahan, Christina L; Marvel, Robert E; Haglund, Richard F; Rubio, Angel; Wolf, Martin; Stähler, Julia
2014-11-21
Using femtosecond time-resolved photoelectron spectroscopy we demonstrate that photoexcitation transforms monoclinic VO2 quasi-instantaneously into a metal. Thereby, we exclude an 80 fs structural bottleneck for the photoinduced electronic phase transition of VO2. First-principles many-body perturbation theory calculations reveal a high sensitivity of the VO2 band gap to variations of the dynamically screened Coulomb interaction, supporting a fully electronically driven isostructural insulator-to-metal transition. We thus conclude that the ultrafast band structure renormalization is caused by photoexcitation of carriers from localized V 3d valence states, strongly changing the screening before significant hot-carrier relaxation or ionic motion has occurred.
The electronic structures of vanadate salts: Cation substitution as a tool for band gap manipulation
Dolgos, Michelle R.; Paraskos, Alexandra M.; Stoltzfus, Matthew W.; Yarnell, Samantha C.; Woodward, Patrick M.
2009-07-15
The electronic structures of six ternary metal oxides containing isolated vanadate ions, Ba{sub 3}(VO{sub 4}){sub 2}, Pb{sub 3}(VO{sub 4}){sub 2}, YVO{sub 4}, BiVO{sub 4}, CeVO{sub 4} and Ag{sub 3}VO{sub 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{sub 3}(VO{sub 4}){sub 2} and YVO{sub 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{sub 3}(VO{sub 4}){sub 2} and BiVO{sub 4} the band gap is reduced by 0.9-1.0 eV through interactions of (a) the filled cation 6s orbitals with nonbonding O 2p states at the top of the valence band, and (b) overlap of empty 6p orbitals with antibonding V 3d-O 2p states at the bottom of the conduction band. In Ag{sub 3}VO{sub 4} mixing between filled Ag 4d and O 2p states destabilizes states at the top of the valence band leading to a large decrease in the band gap (E{sub g}=2.2 eV). In CeVO{sub 4} excitations from partially filled 4f orbitals into the conduction band lower the effective band gap to 1.8 eV. In the Ce{sub 1-x}Bi{sub x}VO{sub 4} (0<=x<=0.5) and Ce{sub 1-x}Y{sub x}VO{sub 4} (x=0.1, 0.2) solid solutions the band gap narrows slightly when Bi{sup 3+} or Y{sup 3+} are introduced. The nonlinear response of the band gap to changes in composition is a result of the localized nature of the Ce 4f orbitals. - Graphical abstract: The electronic structures of six vanadate salts, Ba{sub 3}(VO{sub 4}){sub 2}, Pb{sub 3}(VO{sub 4}){sub 2}, YVO{sub 4}, BiVO{sub 4}, Ag{sub 3}VO{sub 4} and CeVO{sub 4}, are studied. The results show that the oxygen to vanadium charge transfer, which is largely responsible for the
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.
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%.
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%.
Suram, Santosh K.; Newhouse, Paul F.; Zhou, Lan; ...
2016-09-23
Combinatorial materials science strategies have accelerated materials development in a variety of fields, and we extend these strategies to enable structure-property mapping for light absorber materials, particularly in high order composition spaces. High throughput optical spectroscopy and synchrotron X-ray diffraction are combined to identify the optical properties of Bi-V-Fe oxides, leading to the identification of Bi4V1.5Fe0.5O10.5 as a light absorber with direct band gap near 2.7 eV. Here, the strategic combination of experimental and data analysis techniques includes automated Tauc analysis to estimate band gap energies from the high throughput spectroscopy data, providing an automated platform for identifying new opticalmore » materials.« less
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.
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.
Multiband frequency-reconfigurable antenna using metamaterial structure of electromagnetic band gap
NASA Astrophysics Data System (ADS)
Dewan, Raimi; Rahim, M. K. A.; Himdi, Mohamed; Hamid, M. R.; Majid, H. A.; Jalil, M. E.
2017-01-01
A metamaterial of electromagnetic band gap (EBG) is incorporated to an antenna for frequency reconfigurability is proposed. The EBG consists of two identical unit cells that provide multiple band gaps at 1.88-1.94, 2.25-2.44, 2.67-2.94, 3.52-3.54, and 5.04-5.70 GHz with different EBG configurations. Subsequently, the antenna is incorporated with EBG. The corresponding incorporated structure successfully achieves various reconfigurable frequencies at 1.60, 1.91, 2.41, 3.26, 2.87, 5.21, and 5.54 GHz. The antenna has the potential to be implemented for Bluetooth, Wi-Fi, WiMAX, LTE, and cognitive radio applications.
NASA Astrophysics Data System (ADS)
Lambert, Y.; Gao, Y.; Pi, X. D.; Grandidier, B.; Stiévenard, D.
2017-09-01
We investigate the photoconductivity of a n+-ZnO/n-Ge NCs/p+-GaAs junction where the active layer consists of heavily n-doped Ge NCs synthesized in the gas phase. Measurement of a significant current at energies smaller than the band gap of GaAs demonstrates the photogeneration of charge carriers by the Ge NCs. From the correlation of the NC size with the absorption threshold, a narrowing of the direct band gap in the Ge NC thin film is obtained and attributed to the heavy doping of the Ge NCs. A remarkably high electrical activation of 15% is found for the incorporated P impurities in the NCs.
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.
Optical band gap study of a-Se and Se-Sb thin films
NASA Astrophysics Data System (ADS)
Kaur, Ramandeep; Singh, Palwinder; Thakur, Anup
2016-05-01
Amorphous selenium (a-Se) and a-Se95Sb5 alloy were prepared using melt quenching technique. X-ray diffraction (XRD) pattern confirmed the amorphous nature of the prepared samples. Composition of the prepared samples has been determined using Energy dispersive X-ray fluorescence (EDXRF) technique. Differential thermal analysis (DTA) confirmed the glassy nature of the prepared samples. Thin films of the prepared samples were deposited on glass substrate using thermal evaporation method. Amorphous nature of the deposited films was confirmed using XRD. Optical properties of these films were obtained from the UV-VIS transmission spectra, at normal incidence, over 200-1100 nm spectral range. The optical absorption edge was described by using the model given by the Tauc. Optical band gap of the deposited films was calculated using Tauc plot. Optical characterization showed that average transmission and optical band gap decreased with the addition of antinomy.
Study of sub band gap absorption of Sn doped CdSe thin films
NASA Astrophysics Data System (ADS)
Kaur, Jagdish; Rani, Mamta; Tripathi, S. K.
2014-04-01
The nanocrystalline thin films of Sn doped CdSe at different dopants concentration are prepared by thermal evaporation technique on glass substrate at room temperature. The effect of Sn doping on the optical properties of CdSe has been studied. A decrease in band gap value is observed with increase in Sn concentration. Constant photocurrent method (CPM) is used to study the absorption coefficient in the sub band gap region. Urbach energy has been obtained from CPM spectra which are found to increase with amount of Sn dopants. The refractive index data calculated from transmittance is used for the identification of oscillator strength and oscillator energy using single oscillator model which is found to be 7.7 and 2.12 eV, 6.7 and 2.5 eV for CdSe:Sn 1% and CdSe:Sn 5% respectively.
BeTe/ZnSe graded band gap ohmic contacts to p-ZnSe
NASA Astrophysics Data System (ADS)
Mensz, P. M.
1994-04-01
BeTe is not a very well known wide-band semiconductor. Due to the close lattice match to GaAs and ZnSe and p-type as-grown character, BexZn1-xTexSe1-x graded band-gap layers appear an ideal candidate for ohmic contact to p-type ZnSe based semiconductors. These contacts allow for an implementation of epitaxial structures of II-VI compound diode lasers entirely lattice matched to the GaAs substrate. The numerical calculations predict contact resistivity of BexZn1-xTexSe1-x graded gap contacts lower than ρc=10-4 Ω cm2 at acceptor doping level 1×1018 cm-3, which corresponds to a voltage drop across the contact layer of less than 0.1 V during lasing operation.
Printable, wide band-gap chalcopyrite thin films for power generating window applications
Moon, Sung Hwan; Park, Se Jin; Hwang, Yun Jeong; Lee, Doh-Kwon; Cho, Yunae; Kim, Dong-Wook; Min, Byoung Koun
2014-01-01
Printable, wide band-gap chalcopyrite compound films (CuInGaS2, CIGS) were synthesized on transparent conducting oxide substrates. The wide band-gap and defective nature of the films reveal semi-transparent and bifacial properties that are beneficial for power generating window applications. Importantly, solar cell devices with these films demonstrate a synergistic effect for bifacial illumination resulting in a 5.4–16.3% increase of the apparent power conversion efficiency compared to the simple sum of the efficiencies of the front and rear side illumination only. We also confirmed that this extra output power acquisition due to bifacial irradiation is apparently not influenced by the light intensity of the rear side illumination, which implies that weak light (e.g., indoor light) can be efficiently utilized to improve the overall solar cell efficiency of bifacial devices. PMID:24637380
Simulation of pulsed optical logic gates based on photonic band gap structures
NASA Astrophysics Data System (ADS)
Nefedov, Igor; Morozov, Yurii; Gusyatnikov, Viktor; Zheltikov, Aleksei
2001-04-01
The change in the refractive index of GaAs due to the light-induced generation of nonequilibrium charge carriers is shown to substantially change the transmission of a one-dimensional GaAs/GaAlAs photonic band-gap structure, allowing low-threshold photonic-crystal optical logic gates to be created. Elementary logic operations of the Boolean algebra performed with nonlinear PBG structures, including the biconditional implication, modulo-two addition, Peirce's arrow, and disjunction, are demonstrated. It is demonstrated that different results of optical switching can be achieved and, consequently, different logic operations can be performed with the same photonic band-gap structure at different delay times by varying the energy of the control light pulse.
Multiple band gaps of phononic crystals with quasi-Sierpinski carpet unit cells
NASA Astrophysics Data System (ADS)
Huang, Jiankun; Shi, Zhifei; Huang, Weixin
2017-07-01
This work investigated the dispersion curves of phononic crystals with quasi-Sierpinski carpet unit cells via improved plane wave expansion method. The position vector derivative method was applied to generate Sierpinski and quasi-Sierpinski carpet unit cells. Wave dispersion mechanisms of fractal phononic crystals were investigated by calculating the vibration modes of unit cells. The results show that (quasi-)fractal phononic crystals are benefit for obtaining multiple and wider band gaps, especially for the second stage case. For quasi-Sierpinski carpet unit cells, the multiple band gap feature becomes much more obvious due to the increase of the filling fraction. Numerical analysis of a finite quasi-fractal phononic crystal indicated the potential application of phononic crystals with quasi-Sierpinski carpet unit cells.
Harnessing Geometric Frustration to Form Band Gaps in Acoustic Channel Lattices
NASA Astrophysics Data System (ADS)
Wang, Pai; Zheng, Yue; Fernandes, Matheus C.; Sun, Yushen; Xu, Kai; Sun, Sijie; Kang, Sung Hoon; Tournat, Vincent; Bertoldi, Katia
2017-02-01
We demonstrate both numerically and experimentally that geometric frustration in two-dimensional periodic acoustic networks consisting of arrays of narrow air channels can be harnessed to form band gaps (ranges of frequency in which the waves cannot propagate in any direction through the system). While resonant standing wave modes and interferences are ubiquitous in all the analyzed network geometries, we show that they give rise to band gaps only in the geometrically frustrated ones (i.e., those comprising of triangles and pentagons). Our results not only reveal a new mechanism based on geometric frustration to suppress the propagation of pressure waves in specific frequency ranges but also open avenues for the design of a new generation of smart systems that control and manipulate sound and vibrations.
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.
Intrinsic magnetism and spontaneous band gap opening in bilayer silicene and germanene.
Wang, Xinquan; Wu, Zhigang
2017-01-18
It has been long sought to create magnetism out of simple non-magnetic materials, such as silicon and germanium. Here we show that intrinsic magnetism exists in bilayer silicene and germanene with no need to cut, etch, or dope. Unlike bilayer graphene, strong covalent interlayer bonding formed in bilayer silicene and germanene breaks the original π-bonding network of each layer, leaving the unbonded electrons unpaired and localized to carry magnetic moments. These magnetic moments then couple ferromagnetically within each layer while antiferromagnetically across two layers, giving rise to an infinite magnetic sheet with structural integrity and magnetic homogeneity. Furthermore, this unique magnetic ordering results in fundamental band gaps of 0.55 eV and 0.32 eV for bilayer silicene and germanene, respectively. The integration of intrinsic magnetism and spontaneous band gap opening makes bilayer silicene and germanene attractive for future nanoelectronics as well as spin-based computation and data storage.
Observation of the four wave mixing photonic band gap signal in electromagnetically induced grating.
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.
Negative capacitance switching via VO{sub 2} band gap engineering driven by electric field
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.
Harnessing Geometric Frustration to Form Band Gaps in Acoustic Channel Lattices.
Wang, Pai; Zheng, Yue; Fernandes, Matheus C; Sun, Yushen; Xu, Kai; Sun, Sijie; Kang, Sung Hoon; Tournat, Vincent; Bertoldi, Katia
2017-02-24
We demonstrate both numerically and experimentally that geometric frustration in two-dimensional periodic acoustic networks consisting of arrays of narrow air channels can be harnessed to form band gaps (ranges of frequency in which the waves cannot propagate in any direction through the system). While resonant standing wave modes and interferences are ubiquitous in all the analyzed network geometries, we show that they give rise to band gaps only in the geometrically frustrated ones (i.e., those comprising of triangles and pentagons). Our results not only reveal a new mechanism based on geometric frustration to suppress the propagation of pressure waves in specific frequency ranges but also open avenues for the design of a new generation of smart systems that control and manipulate sound and vibrations.
The problem of conductivity-type inversion in wide band gap II-VI compounds
NASA Astrophysics Data System (ADS)
Butkhuzi, T. V.; Tsekvava, B. E.; Kekelidze, N. P.; Chikoidze, E. G.; Khulordava, T. G.; Sharvashidze, M. M.
1999-10-01
To solve the problem of conductivity-type inversion in wide band gap II-VI compounds the thermodynamical analysis of intrinsic point defects has been performed. The existence of certain critical temperature of heat treatment in equilibrium conditions is shown. Above this temperature it is impossible to obtain the samples with stoichiometry deviation toward non-metals. At the temperatures lower than Tc, the diffusion processes in crystals are retarded and the equilibrium between II-VI crystals and B component vapour cannot be established (B is a component of a binary compound AB). Thus, it is shown that under thermodynamical equilibrium conditions it is impossible to obtain wide band gap II-VI compounds of p-type conductivity.
Light-gated single CdSe nanowire transistor: photocurrent saturation and band gap extraction
NASA Astrophysics Data System (ADS)
Zhang, Yang; Chakraborty, Ritun; Kudera, Stefan; Krahne, Roman
2015-11-01
CdSe nanowires are popular building blocks for many optoelectronic devices mainly owing to their direct band gap in the visible range of the spectrum. Here we investigate the optoelectronic properties of single CdSe nanowires fabricated by colloidal synthesis, in terms of their photocurrent-voltage characteristics and photoconductivity spectra recorded at 300 and 18 K. The photocurrent is identified as the secondary photocurrent, which gives rise to a photoconductive gain of 35. We observe a saturation of the photocurrent beyond a certain voltage bias that can be related to the finite drift velocity of electrons. From the photoconductivity spectra, we determine the band gap energy of the nanowires as 1.728 eV, and we resolve low-energy peaks that can be associated with sub-bandgap states.
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.
Band gap engineering of MoS{sub 2} upon compression
López-Suárez, Miquel; Neri, Igor; Rurali, Riccardo
2016-04-28
Molybdenum disulfide (MoS{sub 2}) is a promising candidate for 2D nanoelectronic devices, which shows a direct band-gap for monolayer structure. In this work we study the electronic structure of MoS{sub 2} upon both compressive and tensile strains with first-principles density-functional calculations for different number of layers. The results show that the band-gap can be engineered for experimentally attainable strains (i.e., ±0.15). However, compressive strain can result in bucking that can prevent the use of large compressive strain. We then studied the stability of the compression, calculating the critical strain that results in the on-set of buckling for free-standing nanoribbons of different lengths. The results demonstrate that short structures, or few-layer MoS{sub 2}, show semi-conductor to metal transition upon compressive strain without bucking.
Thermal tuning the reversible optical band gap of self-assembled polystyrene photonic crystals
NASA Astrophysics Data System (ADS)
Vakili Tahami, S. H.; Pourmahdian, S.; Shirkavand Hadavand, B.; Azizi, Z. S.; Tehranchi, M. M.
2016-11-01
Nano-sized polymeric colloidal particles could undergo self-organization into three-dimensional structures to produce desired optical properties. In this research, a facile emulsifier-free emulsion polymerization method was employed to synthesize highly mono-disperse sub-micron polystyrene colloids. A high quality photonic crystal (PhC) structure was prepared by colloidal polystyrene. The reversible thermal tuning effect on photonic band gap position as well as the attenuation of the band gap was investigated in detail. The position of PBG can be tuned from 420 nm to 400 nm by varying the temperature of the PhC structure, reversibly. This reversible effect provides a reconfigurable PhC structure which could be used as thermo-responsive shape memory polymers.
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.
Optical band gap study of a-Se and Se-Sb thin films
Kaur, Ramandeep; Singh, Palwinder; Thakur, Anup
2016-05-06
Amorphous selenium (a-Se) and a-Se{sub 95}Sb{sub 5} alloy were prepared using melt quenching technique. X-ray diffraction (XRD) pattern confirmed the amorphous nature of the prepared samples. Composition of the prepared samples has been determined using Energy dispersive X-ray fluorescence (EDXRF) technique. Differential thermal analysis (DTA) confirmed the glassy nature of the prepared samples. Thin films of the prepared samples were deposited on glass substrate using thermal evaporation method. Amorphous nature of the deposited films was confirmed using XRD. Optical properties of these films were obtained from the UV-VIS transmission spectra, at normal incidence, over 200-1100 nm spectral range. The optical absorption edge was described by using the model given by the Tauc. Optical band gap of the deposited films was calculated using Tauc plot. Optical characterization showed that average transmission and optical band gap decreased with the addition of antinomy.
Band gap and chemically ordered domain structure of a graphene analogue BCN
NASA Astrophysics Data System (ADS)
Venu, K.; Kanuri, S.; Raidongia, K.; Hembram, K. P. S. S.; Waghmare, U. V.; Datta, R.
2010-12-01
Chemically synthesized few layer graphene analogues of B xC yN z are characterized by aberration corrected transmission electron microscopy and high resolution electron energy loss spectroscopy (HREELS) to determine the local phase, electronic structure and band gap. HREELS band gap studies of a B xC yN z composition reveal absorption edges at 2.08, 3.43 and 6.01 eV, indicating that the B xC yN z structure may consist of domains of different compositions. The K-absorption edge energy position of the individual elements in B xC yN z is determined and compared with h-BN and graphite. An understanding of these experimental findings is developed with complementary first-principles based calculations of the various ordered configurations of B xC yN z.
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.
Measurements of Quasiparticle Tunneling Dynamics in a Band-Gap-Engineered Transmon Qubit
NASA Astrophysics Data System (ADS)
Sun, L.; DiCarlo, L.; Reed, M. D.; Catelani, G.; Bishop, Lev S.; Schuster, D. I.; Johnson, B. R.; Yang, Ge A.; Frunzio, L.; Glazman, L.; Devoret, M. H.; Schoelkopf, R. J.
2012-06-01
We have engineered the band gap profile of transmon qubits by combining oxygen-doped Al for tunnel junction electrodes and clean Al as quasiparticle traps to investigate energy relaxation due to quasiparticle tunneling. The relaxation time T1 of the qubits is shown to be insensitive to this band gap engineering. Operating at relatively low-EJ/EC makes the transmon transition frequency distinctly dependent on the charge parity, allowing us to detect the quasiparticles tunneling across the qubit junction. Quasiparticle kinetics have been studied by monitoring the frequency switching due to even-odd parity change in real time. It shows the switching time is faster than 10μs, indicating quasiparticle-induced relaxation has to be reduced to achieve T1 much longer than 100μs.
Measurements of quasiparticle tunneling dynamics in a band-gap-engineered transmon qubit.
Sun, L; DiCarlo, L; Reed, M D; Catelani, G; Bishop, Lev S; Schuster, D I; Johnson, B R; Yang, Ge A; Frunzio, L; Glazman, L; Devoret, M H; Schoelkopf, R J
2012-06-08
We have engineered the band gap profile of transmon qubits by combining oxygen-doped Al for tunnel junction electrodes and clean Al as quasiparticle traps to investigate energy relaxation due to quasiparticle tunneling. The relaxation time T1 of the qubits is shown to be insensitive to this band gap engineering. Operating at relatively low-E(J)/E(C) makes the transmon transition frequency distinctly dependent on the charge parity, allowing us to detect the quasiparticles tunneling across the qubit junction. Quasiparticle kinetics have been studied by monitoring the frequency switching due to even-odd parity change in real time. It shows the switching time is faster than 10 μs, indicating quasiparticle-induced relaxation has to be reduced to achieve T1 much longer than 100 μs.
Cherenkov oscillator operating at the second band gap of leakage waveguide structures
NASA Astrophysics Data System (ADS)
Jang, Kyu-Ha; Park, Seong Hee; Lee, Kitae; Jeong, Young Uk
2016-10-01
An electromagnetic wave source operating around second band gaps of metallic grating structures is presented. The considered metallic grating structures are not perfect periodic but inhomogeneously structured within a period to have a second band gap where the wavelength is equal to the period of the structures. The radiation mechanism by an electron beam in the structures is different from the well-known Smith-Purcell radiation occurring in perfect periodic grating structures. That is, the radiating wave has a single frequency and the radiation is unidirectional. When the energy of the electron beam is synchronized at the standing wave point in the dispersion curves, strong interaction happens and coherent radiation perpendicular to the grating surface is generated with relatively lower starting oscillation current.
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.
Spatially graded TiO₂-SiO₂ Bragg reflector with rainbow-colored photonic band gap.
Singh, Dhruv Pratap; Lee, Seung Hee; Choi, Il Yong; Kim, Jong Kyu
2015-06-29
A simple single-step method to fabricate spatially graded TiO2-SiO2 Bragg stack with rainbow colored photonic band gap is presented. The gradation in thickness of the Bragg stack was accomplished with a modified glancing angle deposition (GLAD) technique with dynamic shadow enabled by a block attached to one edge of the rotating substrate. A linear gradation in thickness over a distance of about 17 mm resulted in a brilliant colorful rainbow pattern. Interestingly, the photonic band gap position can be changed across the whole visible wavelength range by linearly translating the graded Bragg stack over a large area substrate. The spatially graded Bragg stack may find potential applications in the tunable optical devices, such as optical filters, reflection gratings, and lasers.
Solar-blind UV detectors based on wide band gap semiconductors
NASA Astrophysics Data System (ADS)
Schuhle, Udo; Hochedez, Jean-Francois
Solid-state photon detectors based on semiconductors other than silicon are not yet considered mature technology but their current development opens new possibilities, also for space observations. Such devices are especially attractive for ultraviolet radiation detection, as semiconductor materials with band gaps larger than that of silicon can be produced and used as "visible-blind" or "solar-blind" detectors that are not affected by daylight. Here we evaluate the advantages of such detectors compared to silicon-based devices and report on the semiconductor detectors that have been fabricated in recent years with materials having large band-gap energies. We describe the most common pixel designs and characterize their general properties.
Two-dimensional boron-nitrogen-carbon monolayers with tunable direct band gaps
NASA Astrophysics Data System (ADS)
Zhang, Miao; Gao, Guoying; Kutana, Alex; Wang, Yanchao; Zou, Xiaolong; Tse, John S.; Yakobson, Boris I.; Li, Hongdong; Liu, Hanyu; Ma, Yanming
2015-07-01
The search for new candidate semiconductors with direct band gaps of ~1.4 eV has attracted significant attention, especially among the two-dimensional (2D) materials, which have become potential candidates for next-generation optoelectronics. Herein, we systematically studied 2D Bx/2Nx/2C1-x (0 < x < 1) compounds in particular focus on the four stoichiometric Bx/2Nx/2C1-x (x = 2/3, 1/2, 2/5 and 1/3) using a recently developed global optimization method (CALYPSO) in conjunction with density functional theory. Furthermore, we examine more stoichiometries by the cluster expansion technique based on a hexagonal lattice. The results reveal that all monolayer Bx/2Nx/2C1-x stoichiometries adopt a planar honeycomb character and are dynamically stable. Remarkably, electronic structural calculations show that most of Bx/2Nx/2C1-x phases possess direct band gaps within the optical range, thereby they can potentially be used in high-efficiency conversion of solar energy to electric power, as well as in p-n junction photovoltaic modules. The present results also show that the band gaps of Bx/2Nx/2C1-x can be widely tuned within the optical range by changing the concentration of carbon, thus allowing the fast development of band gap engineered materials in optoelectronics. These new findings may enable new approaches to the design of microelectronic devices.The search for new candidate semiconductors with direct band gaps of ~1.4 eV has attracted significant attention, especially among the two-dimensional (2D) materials, which have become potential candidates for next-generation optoelectronics. Herein, we systematically studied 2D Bx/2Nx/2C1-x (0 < x < 1) compounds in particular focus on the four stoichiometric Bx/2Nx/2C1-x (x = 2/3, 1/2, 2/5 and 1/3) using a recently developed global optimization method (CALYPSO) in conjunction with density functional theory. Furthermore, we examine more stoichiometries by the cluster expansion technique based on a hexagonal lattice. The
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%.
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%.
Coupled-mode theory for photonic band-gap inhibition of spatial instabilities.
Gomila, Damià; Oppo, Gian-Luca
2005-07-01
We study the inhibition of pattern formation in nonlinear optical systems using intracavity photonic crystals. We consider mean-field models for singly and doubly degenerate optical parametric oscillators. Analytical expressions for the new (higher) modulational thresholds and the size of the "band gap" as a function of the system and photonic crystal parameters are obtained via a coupled-mode theory. Then, by means of a nonlinear analysis, we derive amplitude equations for the unstable modes and find the stationary solutions above threshold. The form of the unstable mode is different in the lower and upper parts of the band gap. In each part there is bistability between two spatially shifted patterns. In large systems stable wall defects between the two solutions are formed and we provide analytical expressions for their shape. The analytical results are favorably compared with results obtained from the full system equations. Inhibition of pattern formation can be used to spatially control signal generation in the transverse plane.
Magneto-resistive property study of direct and indirect band gap thermoelectric Bi-Sb alloys
NASA Astrophysics Data System (ADS)
Das, Diptasikha; Malik, K.; Bandyopadhyay, S.; Das, D.; Chatterjee, S.; Banerjee, Aritra
2014-08-01
We report magneto-resistive properties of direct and indirect band gap Bismuth-Antimony (Bi-Sb) alloys. Band gap increases with magnetic field. Large positive magnetoresistance (MR) approaching to 400% is observed. Low field MR experiences quadratic growth and at high field it follows a nearly linear behavior without sign of saturation. Carrier mobility extracted from low field MR data depicts remarkable high value of around 5 m2V-1s-1. Correlation between MR and mobility is revealed. We demonstrate that the strong nearly linear MR at high field can be well understood by classical method, co-build by Parish and Littlewood, Nature 426, 162 (2003) and Phys. Rev. B 72, 094417 (2005).
Fabrication of Ceramic Layer-by-Layer Infrared Wavelength Photonic Band Gap Crystals
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.
Band gap tuning in transition metal oxides by site-specific substitution
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.
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.