Design of radial phononic crystal using annular soft material with low-frequency resonant elastic structures

NASA Astrophysics Data System (ADS)

Gao, Nansha; Wu, Jiu Hui; Yu, Lie; Xin, Hang

2016-10-01

Using FEM, we theoretically study the vibration properties of radial phononic crystal (RPC) with annular soft material. The band structures, transmission spectra, and displacement fields of eigenmode are given to estimate the starting and cut-off frequency of band gaps. Numerical calculation results show that RPC with annular soft material can yield low-frequency band gaps below 350 Hz. Annular soft material decreases equivalent stiffness of the whole structure effectively, and makes corresponding band gaps move to the lower frequency range. Physical mechanism behind band gaps is the coupling effect between long or traveling wave in plate matrix and the vibrations of corrugations. By changing geometrical dimensions of plate thickness e, the length of silicone rubber h2, and the corrugation width b, we can control the location and width of the first band gap. These research conclusions of RPC structure with annular soft material can potentially be applied to optimize band gaps, generate filters, and design acoustic devices.

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

DOEpatents

Wanlass, M.W.

1994-12-27

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

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

DOEpatents

Wanlass, Mark W.

1994-01-01

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

Measurement of locally resonant band gaps in a surface phononic crystal with inverted conical pillars

NASA Astrophysics Data System (ADS)

Hsu, Jin-Chen; Lin, Fan-Shun

2018-07-01

In this paper, we numerically and experimentally study locally resonant (LR) band gaps for surface acoustic waves (SAWs) in a honeycomb array of inverted conical pillars grown on the surface of a 128°YX lithium-niobate substrate. We show that the inverted conical pillars can be used to generate lower LR band gaps below the sound cone. This lowering effect is caused by the increase in the effective pillar mass without increasing the effective stiffness. We employ the finite-element method to calculate the LR band gaps and wideband slanted-finger interdigital transducers to measure the transmission of SAWs. Numerical results show that SAWs are prohibited from propagating through the structure in the lowered LR band gaps. Obvious LR band-gap lowering is observed in the experimental result of a surface phononic crystal with a honeycomb array of inverted conical pillars. The results enable enhanced control over the phononic metamaterial and surface structures, which may have applications in low-frequency waveguiding, acoustic isolation, acoustic absorbers, and acoustic filters.

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

Coffy, Etienne, E-mail: etienne.coffy@femto-st.fr; Lavergne, Thomas; Addouche, Mahmoud

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 distributionmore » 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.« less

Band gap in tubular pillar phononic crystal plate.

PubMed

Shu, Fengfeng; Liu, Yongshun; Wu, Junfeng; Wu, Yihui

2016-09-01

In this paper, a phononic crystal (PC) plate with tubular pillars is presented and investigated. The band structures and mode displacement profiles are calculated by using finite element method. The result shows that a complete band gap opens when the ratio of the pillar height to the plate thickness is about 1.6. However, for classic cylinder pillar structures, a band gap opens when the ratio is equal or greater than 3. A tubular pillar design with a void room in it enhances acoustic multiple scattering and gives rise to the opening of the band gap. In order to verify it, a PC structure with double tubular pillars different in size (one within the other) is introduced and a more than 2times band gap enlargement is observed. Furthermore, the coupling between the resonant mode and the plate mode around the band gap is characterized, as well as the effect of the geometrical parameters on the band gap. The behavior of such structure could be utilized to design a pillar PC with stronger structural stability and to enlarge band gaps. Copyright © 2016 Elsevier B.V. All rights reserved.

Electronic transport in Thue-Morse gapped graphene superlattice under applied bias

NASA Astrophysics Data System (ADS)

Wang, Mingjing; Zhang, Hongmei; Liu, De

2018-04-01

We investigate theoretically the electronic transport properties of Thue-Morse gapped graphene superlattice under an applied electric field. The results indicate that the combined effect of the band gap and the applied bias breaks the angular symmetry of the transmission coefficient. The zero-averaged wave-number gap can be greatly modulated by the band gap and the applied bias, but its position is robust against change of the band gap. Moreover, the conductance and the Fano factor are strongly dependent not only on the Fermi energy but also on the band gap and the applied bias. In the vicinity of the new Dirac point, the minimum value of the conductance obviously decreases and the Fano factor gradually forms a Poissonian value plateau with increasing of the band gap.

Coherent Optical Control of Electronic Excitations in Wide-Band-Gap Semiconductor Structures

DTIC Science & Technology

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...field corresponds to the rotation of the B vector about the pseudo field vector, Ω, with components determined by the effective Rabi frequency ( )e...to examine coherent quantum effects, such as Rabi oscillations and quantum entanglement in optical spectra of wide-band-gap materials, and to

Tunable and sizable band gap in silicene by surface adsorption

PubMed Central

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

2012-01-01

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

Study of optical reflectance properties in 1D annular photonic crystal containing double negative (DNG) metamaterials

NASA Astrophysics Data System (ADS)

Srivastava, Sanjeev K.; Aghajamali, Alireza

2016-05-01

Theoretical investigation of photonic band gaps or reflection bands in one-dimensional annular photonic crystal (APC) containing double negative (DNG) metamaterials and air has been presented. The proposed structure consists of the alternate layers of dispersive DNG material and air immersed in free space. In order to study photonic band gaps we obtain the reflectance spectrum of the annular PC by employing the transfer matrix method (TMM) in the cylindrical waves for both TE and TM polarizations. In this work we study the effect of azimuthal mode number (m) and starting radius (ρ0) on the three band gaps viz. zero averaged refractive index (zero-nbar) gap, zero permittivity (zero- ε) and zero permeability (zero- μ) gaps. It is found that for m ≥ 1 , zero- μ gap appears in TE mode and zero- ε gap appears in TM mode. The width of both zero- μ and zero- ε gap increases by increasing m values, but the enhancement of zero- μ gap is more appreciable. Also, the effect of ρ0 on the three band gaps (reflection bands) of annular PC structure at the given m-number has been studied, for both TE and TM polarizations. The result shows that in both polarizations zero- ε and zero- μ gaps decreases when ρ0 increases, whereas zero-nbar gap remains invariant.

Layer-dependent Band Alignment and Work Function of Few-Layer Phosphorene

PubMed Central

Cai, Yongqing; Zhang, Gang; Zhang, Yong-Wei

2014-01-01

Using first-principles calculations, we study the electronic properties of few-layer phosphorene focusing on layer-dependent behavior of band gap, work function band alignment and carrier effective mass. It is found that few-layer phosphorene shows a robust direct band gap character, and its band gap decreases with the number of layers following a power law. The work function decreases rapidly from monolayer (5.16 eV) to trilayer (4.56 eV), and then slowly upon further increasing the layer number. Compared to monolayer phosphorene, there is a drastic decrease of hole effective mass along the ridge (zigzag) direction for bilayer phosphorene, indicating a strong interlayer coupling and screening effect. Our study suggests that 1). Few-layer phosphorene with a layer-dependent band gap and a robust direct band gap character is promising for efficient solar energy harvest. 2). Few-layer phosphorene outperforms monolayer counterpart in terms of a lighter carrier effective mass, a higher carrier density and a weaker scattering due to enhanced screening. 3). The layer-dependent band edges and work functions of few-layer phosphorene allow for modification of Schottky barrier with enhanced carrier injection efficiency. It is expected that few-layer phosphorene will present abundant opportunities for a plethora of new electronic applications. PMID:25327586

Electronic theoretical study on the influence of torsional deformation on the electronic structure and optical properties of BN-doped graphene

NASA Astrophysics Data System (ADS)

Fan, Dazhi; Liu, Guili; Wei, Lin

2018-06-01

Based on the density functional theory, the effect of torsional deformation on the electronic structure and optical properties of boron nitride (BN)-doped graphene is studied by using the first-principles calculations. The band structure calculations show that the intrinsic graphene is a semi-metallic material with zero band gap and the torsional deformation has a large effect on its band gap, opening its band gap and turning it from the semi-metal to the medium band gap semiconductor. The doping of BN in graphene makes its band gap open and becomes a medium band gap semiconductor. When it is subjected to a torsional effect, it is found to have a weak influence on its band gap. In other words, the doping of BN makes the changes of the band gap of graphene no longer sensitive to torsional deformation. Optical properties show that the doping of BN leads to a significant decrease in the light absorption coefficient and reflectivity of the graphene at the characteristic peak and that of BN-doped graphene system is also weakened by torsional deformation at the characteristic peak. In the absorption spectrum, the absorption peaks of the doping system of the torsion angle of 2-20∘ are redshifted compared with that of the BN-doped system (the torsion angle is 0∘). In the reflection spectrum, the two reflection peaks are all redshifted relative to that of the BN-doped system (the torsion angle is 0∘) and when the torsion angle exceeds 12∘, the size relationship between the two peaks is interchanged. The results of this paper are of guiding significance for the study of graphene-based nanotube devices in terms of deformation.

Effects of thermo-order-mechanical coupling on band structures in liquid crystal nematic elastomer porous phononic crystals.

PubMed

Yang, Shuai; Liu, Ying

2018-08-01

Liquid crystal nematic elastomers are one kind of smart anisotropic and viscoelastic solids simultaneously combing the properties of rubber and liquid crystals, which is thermal sensitivity. In this paper, the wave dispersion in a liquid crystal nematic elastomer porous phononic crystal subjected to an external thermal stimulus is theoretically investigated. Firstly, an energy function is proposed to determine thermo-induced deformation in NE periodic structures. Based on this function, thermo-induced band variation in liquid crystal nematic elastomer porous phononic crystals is investigated in detail. The results show that when liquid crystal elastomer changes from nematic state to isotropic state due to the variation of the temperature, the absolute band gaps at different bands are opened or closed. There exists a threshold temperature above which the absolute band gaps are opened or closed. Larger porosity benefits the opening of the absolute band gaps. The deviation of director from the structural symmetry axis is advantageous for the absolute band gap opening in nematic state whist constrains the absolute band gap opening in isotropic state. The combination effect of temperature and director orientation provides an added degree of freedom in the intelligent tuning of the absolute band gaps in phononic crystals. Copyright © 2018 Elsevier B.V. All rights reserved.

Ultrafast laser-induced modifications of energy bands of non-metal crystals

NASA Astrophysics Data System (ADS)

Gruzdev, Vitaly

2009-10-01

Ultrafast laser-induced variations of electron energy bands of transparent solids significantly influence ionization and conduction-band electron absorption driving the initial stage of laser-induced damage (LID). The mechanisms of the variations are attributed to changing electron functions from bonding to anti-bonding configuration via laser-induced ionization; laser-driven electron oscillations in quasi-momentum space; and direct distortion of the inter-atomic potential by electric field of laser radiation. The ionization results in the band-structure modification via accumulation of broken chemical bonds between atoms and provides significant contribution to the overall modification only when enough excited electrons are accumulated in the conduction band. The oscillations are associated with modification of electron energy by pondermotive potential of the oscillations. The direct action of radiation's electric field leads to specific high-frequency Franz-Keldysh effect (FKE) spreading the allowed electron states into the bands of forbidden energy. Those processes determine the effective band gap that is a laser-driven energy gap between the modified electron energy bands. Among those mechanisms, the latter two provide reversible band-structure modification that takes place from the beginning of the ionization and are, therefore, of special interest due to their strong influence on the initial stage of the ionization. The pondermotive potential results either in monotonous increase or oscillatory variations of the effective band gap that has been taken into account in some ionization models. The classical FKE provides decrease of the band gap. We analyzing the competition between those two opposite trends of the effective-band-gap variations and discuss applications of those effects for considerations of the laser-induced damage and its threshold in transparent solids.

The properties of optimal two-dimensional phononic crystals with different material contrasts

NASA Astrophysics Data System (ADS)

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

2016-09-01

By modifying the spatial distribution of constituent material phases, phononic crystals (PnCs) can be designed to exhibit band gaps within which sound and vibration cannot propagate. In this paper, the developed topology optimization method (TOM), based on genetic algorithms (GAs) and the finite element method (FEM), is proposed to design two-dimensional (2D) solid PnC structures composed of two contrasting elastic materials. The PnCs have the lowest order band gap that is the third band gap for the coupled mode, the first band gap for the shear mode or the XY 34 Z band gap for the mixed mode. Moreover, the effects of the ratios of contrasting material properties on the optimal layout of unit cells and the corresponding phononic band gaps (PBGs) are investigated. The results indicate that the topology of the optimal PnCs and corresponding band gaps varies with the change of material contrasts. The law can be used for the rapid design of desired PnC structures.

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

PubMed

Hu, Xiaohui; Kou, Liangzhi; Sun, Litao

2016-08-16

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

Strain-induced optical band gap variation of SnO 2 films

DOE PAGES

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 mainmore » 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.« less

Thin film solar cell including a spatially modulated intrinsic layer

DOEpatents

Guha, Subhendu; Yang, Chi-Chung; Ovshinsky, Stanford R.

1989-03-28

One or more thin film solar cells in which the intrinsic layer of substantially amorphous semiconductor alloy material thereof includes at least a first band gap portion and a narrower band gap portion. The band gap of the intrinsic layer is spatially graded through a portion of the bulk thickness, said graded portion including a region removed from the intrinsic layer-dopant layer interfaces. The band gap of the intrinsic layer is always less than the band gap of the doped layers. The gradation of the intrinsic layer is effected such that the open circuit voltage and/or the fill factor of the one or plural solar cell structure is enhanced.

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

PubMed

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

2016-08-24

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

Electronic band gaps of confined linear carbon chains ranging from polyyne to carbyne

NASA Astrophysics Data System (ADS)

Shi, Lei; Rohringer, Philip; Wanko, Marius; Rubio, Angel; Waßerroth, Sören; Reich, Stephanie; Cambré, Sofie; Wenseleers, Wim; Ayala, Paola; Pichler, Thomas

2017-12-01

Ultralong linear carbon chains of more than 6000 carbon atoms have recently been synthesized within double-walled carbon nanotubes (DWCNTs), and they show a promising route to one-atom-wide semiconductors with a direct band gap. Theoretical studies predicted that this band gap can be tuned by the length of the chains, the end groups, and their interactions with the environment. However, different density functionals lead to very different values of the band gap of infinitely long carbyne. In this work, we applied resonant Raman excitation spectroscopy with more than 50 laser wavelengths to determine the band gap of long carbon chains encapsulated inside DWCNTs. The experimentally determined band gaps ranging from 2.253 to 1.848 eV follow a linear relation with Raman frequency. This lower bound is the smallest band gap of linear carbon chains observed so far. The comparison with experimental data obtained for short chains in gas phase or in solution demonstrates the effect of the DWCNT encapsulation, leading to an essential downshift of the band gap. This is explained by the interaction between the carbon chain and the host tube, which greatly modifies the chain's bond-length alternation.

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.

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.

Band structures in two-dimensional phononic crystals with periodic Jerusalem cross slot

NASA Astrophysics Data System (ADS)

Li, Yinggang; Chen, Tianning; Wang, Xiaopeng; Yu, Kunpeng; Song, Ruifang

2015-01-01

In this paper, a novel two-dimensional phononic crystal composed of periodic Jerusalem cross slot in air matrix with a square lattice is presented. The dispersion relations and the transmission coefficient spectra are calculated by using the finite element method based on the Bloch theorem. The formation mechanisms of the band gaps are analyzed based on the acoustic mode analysis. Numerical results show that the proposed phononic crystal structure can yield large band gaps in the low-frequency range. The formation mechanism of opening the acoustic band gaps is mainly attributed to the resonance modes of the cavities inside the Jerusalem cross slot structure. Furthermore, the effects of the geometrical parameters on the band gaps are further explored numerically. Results show that the band gaps can be modulated in an extremely large frequency range by the geometry parameters such as the slot length and width. These properties of acoustic waves in the proposed phononic crystals can potentially be applied to optimize band gaps and generate low-frequency filters and waveguides.

Quasiparticle Energies and Band Gaps in Graphene Nanoribbons

NASA Astrophysics Data System (ADS)

Yang, Li; Park, Cheol-Hwan; Son, Young-Woo; Cohen, Marvin L.; Louie, Steven G.

2007-11-01

We present calculations of the quasiparticle energies and band gaps of graphene nanoribbons (GNRs) carried out using a first-principles many-electron Green’s function approach within the GW approximation. Because of the quasi-one-dimensional nature of a GNR, electron-electron interaction effects due to the enhanced screened Coulomb interaction and confinement geometry greatly influence the quasiparticle band gap. Compared with previous tight-binding and density functional theory studies, our calculated quasiparticle band gaps show significant self-energy corrections for both armchair and zigzag GNRs, in the range of 0.5 3.0 eV for ribbons of width 2.4 0.4 nm. The quasiparticle band gaps found here suggest that use of GNRs for electronic device components in ambient conditions may be viable.

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.

Omnidirectional photonic band gap enlarged by one-dimensional ternary unmagnetized plasma photonic crystals based on a new Fibonacci quasiperiodic structure

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang Haifeng; Nanjing Artillery Academy, Nanjing 211132; Liu Shaobin

2012-11-15

In this paper, an omnidirectional photonic band gap realized by one-dimensional ternary unmagnetized plasma photonic crystals based on a new Fibonacci quasiperiodic structure, which is composed of homogeneous unmagnetized plasma and two kinds of isotropic dielectric, is theoretically studied by the transfer matrix method. It has been shown that such an omnidirectional photonic band gap originates from Bragg gap in contrast to zero-n gap or single negative (negative permittivity or negative permeability) gap, and it is insensitive to the incidence angle and the polarization of electromagnetic wave. From the numerical results, the frequency range and central frequency of omnidirectional photonicmore » band gap can be tuned by the thickness and density of the plasma but cease to change with increasing Fibonacci order. The bandwidth of omnidirectional photonic band gap can be notably enlarged. Moreover, the plasma collision frequency has no effect on the bandwidth of omnidirectional photonic band gap. It is shown that such new structure Fibonacci quasiperiodic one-dimensional ternary plasma photonic crystals have a superior feature in the enhancement of frequency range of omnidirectional photonic band gap compared with the conventional ternary and conventional Fibonacci quasiperiodic ternary plasma photonic crystals.« less

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

NASA Astrophysics Data System (ADS)

Qi, Jingshan; Li, Xiao; Qian, Xiaofeng

2016-06-01

Electrically controlled band gap and topological electronic states are important for the next-generation topological quantum devices. In this letter, we study the electric field control of band gap and topological phase transitions in multilayer germanane. We find that although the monolayer and multilayer germananes are normal insulators, a vertical electric field can significantly reduce the band gap of multilayer germananes owing to the giant Stark effect. The decrease of band gap eventually leads to band inversion, transforming them into topological insulators with nontrivial Z2 invariant. The electrically controlled topological phase transition in multilayer germananes provides a potential route to manipulate topologically protected edge states and design topological quantum devices. This strategy should be generally applicable to a broad range of materials, including other two-dimensional materials and ultrathin films with controlled growth.

The effects of the chemical composition and strain on the electronic properties of GaSb/InAs core-shell nanowires

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ning, Feng; Wang, Dan; Tang, Li-Ming, E-mail: lmtang@hnu.edu.cn

2014-09-07

The effects of the chemical composition and strain on the electronic properties of [111] zinc-blende (ZB) and [0001] wurtzite (WZ) GaSb/InAs core-shell nanowires (NWs) with different core diameters and shell thicknesses are studied using first-principles methods. The band structures of the [111] ZB GaSb/InAs core-shell NWs underwent a noticeable type-I/II band alignment transition, associated with a direct-to-indirect band gap transition under a compressive uniaxial strain. The band structures of the [0001] WZ GaSb/InAs core-shell NWs preserved the direct band gap under either compressive or tensile uniaxial strains. In addition, the band gaps and the effective masses of the carriers couldmore » be tuned by their composition. For the core-shell NWs with a fixed GaSb-core size, the band gaps decreased linearly with an increasing InAs-shell thickness, caused by the significant downshift of the conduction bands. For the [111] ZB GaSb/InAs core-shell NWs, the calculated effective masses indicated that the transport properties could be changed from hole-dominated conduction to electron-dominated conduction by changing the InAs-shell thickness.« less

Electronic structure of graphene- and BN-supported phosphorene

NASA Astrophysics Data System (ADS)

Davletshin, Artur R.; Ustiuzhanina, Svetlana V.; Kistanov, Andrey A.; Saadatmand, Danial; Dmitriev, Sergey V.; Zhou, Kun; Korznikova, Elena A.

2018-04-01

By using first-principles calculations, the effects of graphene and boron nitride (BN) substrates on the electronic properties of phosphorene are studied. Graphene-supported phosphorene is found to be metallic, while the BN-supported phosphorene is a semiconductor with a moderate band gap of 1.02 eV. Furthermore, the effects of the van der Waals interactions between the phosphorene and graphene or BN layers by means of the interlayer distance change are investigated. It is shown that the interlayer distance change leads to significant band gap size modulations and direct-indirect band gap transitions in the phosphorene-BN heterostructure. The presented band gap engineering of phosphorene may be a powerful technique for the fabrication of high-performance phosphorene-based nanodevices.

On the role of micro-inertia in enriched continuum mechanics.

PubMed

Madeo, Angela; Neff, Patrizio; Aifantis, Elias C; Barbagallo, Gabriele; d'Agostino, Marco Valerio

2017-02-01

In this paper, the role of gradient micro-inertia terms [Formula: see text] and free micro-inertia terms [Formula: see text] is investigated to unveil their respective effects on the dynamic behaviour of band-gap metamaterials. We show that the term [Formula: see text] alone is only able to disclose relatively simplified dispersive behaviour. On the other hand, the term [Formula: see text] alone describes the full complex behaviour of band-gap metamaterials. A suitable mixing of the two micro-inertia terms allows us to describe a new feature of the relaxed-micromorphic model, i.e. the description of a second band-gap occurring for higher frequencies. We also show that a split of the gradient micro-inertia [Formula: see text], in the sense of Cartan-Lie decomposition of matrices, allows us to flatten separately the longitudinal and transverse optic branches, thus giving us the possibility of a second band-gap. Finally, we investigate the effect of the gradient inertia [Formula: see text] on more classical enriched models such as the Mindlin-Eringen and the internal variable ones. We find that the addition of such a gradient micro-inertia allows for the onset of one band-gap in the Mindlin-Eringen model and three band-gaps in the internal variable model. In this last case, however, non-local effects cannot be accounted for, which is a too drastic simplification for most metamaterials. We conclude that, even when adding gradient micro-inertia terms, the relaxed micromorphic model remains the best performing one, among the considered enriched models, for the description of non-local band-gap metamaterials.

Nanodopant-Induced Band Modulation in AgPbmSbTe2+m-Type Nanocomposites

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Yi; Ke, Xuezhi; Chen, Changfeng

2011-01-01

We elucidate the fundamental physics of nanoscale dopants in narrow band-gap thermoelectric nanocomposites XPbmYTe2+m (X=Ag,Na; Y=Sb,Bi) using first-principles calculations. Our re- sults unveil distinct band-structure modulations, most notably a sizable band-gap widening driven by nanodopant-induced lattice strain and a band split-off at the conduction band minimum caused by the spin-orbit interaction of the dopant Sb or Bi atoms. Boltzmann transport calculations demon- strate that these band modulations have significant but competing effects on high-temperature elec- tron transport behavior. These results offer insights for understanding recent experimental findings and suggest principles for optimizing thermoelectric properties of narrow band-gap semiconductors.

The electronic band structure of Ge1-x Sn x in the full composition range: indirect, direct, and inverted gaps regimes, band offsets, and the Burstein-Moss effect

NASA Astrophysics Data System (ADS)

Polak, M. P.; Scharoch, P.; Kudrawiec, R.

2017-05-01

A comprehensive and detailed study of the composition dependence of lattice constants, band gaps and band offsets has been performed for bulk Ge1-x Sn x alloy in the full composition range using state-of-the-art density functional theory methods. A spectral weight approach to band unfolding has been applied as a means of distinguishing the indirect and direct band gaps from folded supercell band structures. In this way, four characteristic regions of the band gap character have been identified for Ge1-x Sn x alloy: an indirect band gap (x  <  6.5%), a direct band gap (6.5%  <  x  <  25%) and an inverse band gap (x  >  25%) with inverse spin-orbit split-off for 45%  <  x  <  85%. In general, it has been observed that the bowing parameters of band edges (Γ and L-point in conduction band (CBΓ and CB L ), valence band (VB), and spin-orbit (SO) band) are rather large ({{b}\\text{C{{\\text{B}} Γ }}}   =  2.43  ±  0.06 eV, {{b}\\text{C{{\\text{B}}L}}}   =  0.64  ±  0.04 eV, {{b}\\text{VB}}   =  -0.59  ±  0.04 eV, and {{b}\\text{SO}}   =  -0.49  ±  0.05 eV). This indicates that Ge1-x Sn x behaves like a highly mismatched group IV alloy. The composition dependence of lattice constant shows negligible bowing (b a   =  -0.083 Å). Obtained results have been compared with available experimental data. The origin of band gap reduction and large bowing has been analyzed and conclusions have been drawn regarding the relationship between experimental and theoretical results. It is shown that due to the low DOS at the Γ-point, a significant filling of CB by electrons in the direct gap regime may easily take place. Therefore, the Burstein-Moss effect should be considered when comparing experimental data with theoretical predictions as has already been shown for other intrinsic n-type narrow gap semiconductors (e.g. InN).

Temperature effects on the band gaps of Lamb waves in a one-dimensional phononic-crystal plate (L).

PubMed

Cheng, Y; Liu, X J; Wu, D J

2011-03-01

This study investigates the temperature-tuned band gaps of Lamb waves in a one-dimensional phononic-crystal plate, which is formed by alternating strips of ferroelectric ceramic Ba(0.7)Sr(0.3)TiO(3) and epoxy. The sensitive and continuous temperature-tunability of Lamb wave band gaps is demonstrated using the analyses of the band structures and the transmission spectra. The width and position of Lamb wave band gaps shift prominently with variation of temperature in the range of 26 °C-50 °C. For example, the width of the second band gap increases from 0.066 to 0.111 MHz as the temperature is increased from 26 °C to 50 °C. The strong shift promises that the structure could be suitable for temperature-tuned multi-frequency Lamb wave filters. © 2011 Acoustical Society of America

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

Qi, Jingshan, E-mail: qijingshan@jsnu.edu.cn, E-mail: feng@tamu.edu; Li, Xiao; Qian, Xiaofeng, E-mail: qijingshan@jsnu.edu.cn, 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 tomore » 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.« less

Ultrawide bandgap pentamode metamaterials with an asymmetric double-cone outside profile

NASA Astrophysics Data System (ADS)

Chu, Yangyang; Li, Yucheng; Cai, Chengxin; Liu, Guangshuan; Wang, Zhaohong; Xu, Zhuo

2018-03-01

The band-gap characteristic is an important feature of acoustic metamaterials, which has important theoretical and practical significance in acoustic devices. Pentamode metamaterials (PMs) with phonon band-gap characteristics based on an asymmetric double-cone outside profile are presented and studied in this paper. The phonon band structures of these PMs are calculated by using the finite element method. In addition to the single-mode band-gaps, the complete 3D band-gaps are also obtained by changing the outside profile of the double-cone. Moreover, by adjusting the outside profile and the diameter of the double-cone to reduce the symmetry of the structure, the complete 3D band-gap can be widened. Further parametric analysis is presented to investigate the effect of geometrical parameters on the phonon band-gap property, the numerical simulations show that the maximum relative bandwidth is expanded by 15.14 times through reducing the symmetry of the structure. This study provides a possible way for PMs to control elastic wave propagation in the field of depressing vibration and noise, acoustic filtering and acoustic cloaking.

Band gaps in periodically magnetized homogeneous anisotropic media

NASA Astrophysics Data System (ADS)

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

2010-11-01

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

Residual stress dependant anisotropic band gap of various (hkl) oriented BaI{sub 2} films

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kumar, Pradeep; Gulia, Vikash; Vedeshwar, Agnikumar G., E-mail: agni@physics.du.ac.in, 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 sixmore » (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.« less

Novel band structures in silicene on monolayer zinc sulfide substrate.

PubMed

Li, Sheng-shi; Zhang, Chang-wen; Yan, Shi-shen; Hu, Shu-jun; Ji, Wei-xiao; Wang, Pei-ji; Li, Ping

2014-10-01

Opening a sizable band gap in the zero-gap silicene without lowering the carrier mobility is a key issue for its application in nanoelectronics. Based on first-principles calculations, we find that the interaction energies are in the range of -0.09‒0.3 eV per Si atom, indicating a weak interaction between silicene and ZnS monolayer and the ABZn stacking is the most stable pattern. The band gap of silicene can be effectively tuned ranging from 0.025 to 1.05 eV in silicene and ZnS heterobilayer (Si/ZnS HBL). An unexpected indirect-direct band gap crossover is also observed in HBLs, dependent on the stacking pattern, interlayer spacing and external strain effects on silicene. Interestingly, the characteristics of Dirac cone with a nearly linear band dispersion relation of silicene can be preserved in the ABS pattern which is a metastable state, accompanied by a small electron effective mass and thus the carrier mobility is expected not to degrade much. These provide a possible way to design effective FETs out of silicene on a ZnS monolayer.

On the role of micro-inertia in enriched continuum mechanics

NASA Astrophysics Data System (ADS)

Madeo, Angela; Neff, Patrizio; Aifantis, Elias C.; Barbagallo, Gabriele; d'Agostino, Marco Valerio

2017-02-01

In this paper, the role of gradient micro-inertia terms η ¯ ∥ ∇ u,t∥2 and free micro-inertia terms η ∥P,t∥2 is investigated to unveil their respective effects on the dynamic behaviour of band-gap metamaterials. We show that the term η ¯ ∥ ∇ u,t∥2 alone is only able to disclose relatively simplified dispersive behaviour. On the other hand, the term η ∥P,t∥2 alone describes the full complex behaviour of band-gap metamaterials. A suitable mixing of the two micro-inertia terms allows us to describe a new feature of the relaxed-micromorphic model, i.e. the description of a second band-gap occurring for higher frequencies. We also show that a split of the gradient micro-inertia η ¯ ∥ ∇ u,t∥2, in the sense of Cartan-Lie decomposition of matrices, allows us to flatten separately the longitudinal and transverse optic branches, thus giving us the possibility of a second band-gap. Finally, we investigate the effect of the gradient inertia η ¯ ∥ ∇ u,t∥2 on more classical enriched models such as the Mindlin-Eringen and the internal variable ones. We find that the addition of such a gradient micro-inertia allows for the onset of one band-gap in the Mindlin-Eringen model and three band-gaps in the internal variable model. In this last case, however, non-local effects cannot be accounted for, which is a too drastic simplification for most metamaterials. We conclude that, even when adding gradient micro-inertia terms, the relaxed micromorphic model remains the best performing one, among the considered enriched models, for the description of non-local band-gap metamaterials.

On the role of micro-inertia in enriched continuum mechanics

PubMed Central

Neff, Patrizio; Aifantis, Elias C.; Barbagallo, Gabriele; d’Agostino, Marco Valerio

2017-01-01

In this paper, the role of gradient micro-inertia terms η¯∥ ∇u,t∥2 and free micro-inertia terms η∥P,t∥2 is investigated to unveil their respective effects on the dynamic behaviour of band-gap metamaterials. We show that the term η¯∥ ∇u,t∥2 alone is only able to disclose relatively simplified dispersive behaviour. On the other hand, the term η∥P,t∥2 alone describes the full complex behaviour of band-gap metamaterials. A suitable mixing of the two micro-inertia terms allows us to describe a new feature of the relaxed-micromorphic model, i.e. the description of a second band-gap occurring for higher frequencies. We also show that a split of the gradient micro-inertia η¯∥ ∇u,t∥2, in the sense of Cartan–Lie decomposition of matrices, allows us to flatten separately the longitudinal and transverse optic branches, thus giving us the possibility of a second band-gap. Finally, we investigate the effect of the gradient inertia η¯∥ ∇u,t∥2 on more classical enriched models such as the Mindlin–Eringen and the internal variable ones. We find that the addition of such a gradient micro-inertia allows for the onset of one band-gap in the Mindlin–Eringen model and three band-gaps in the internal variable model. In this last case, however, non-local effects cannot be accounted for, which is a too drastic simplification for most metamaterials. We conclude that, even when adding gradient micro-inertia terms, the relaxed micromorphic model remains the best performing one, among the considered enriched models, for the description of non-local band-gap metamaterials. PMID:28293136

Widely tunable band gap in a multivalley semiconductor SnSe by potassium doping

NASA Astrophysics Data System (ADS)

Zhang, Kenan; Deng, Ke; Li, Jiaheng; Zhang, Haoxiong; Yao, Wei; Denlinger, Jonathan; Wu, Yang; Duan, Wenhui; Zhou, Shuyun

2018-05-01

SnSe, a group IV-VI monochalcogenide with layered crystal structure similar to black phosphorus, has recently attracted extensive interest due to its excellent thermoelectric properties and potential device applications. Experimental electronic structure of both the valence and conduction bands is critical for understanding the effects of hole versus electron doping on the thermoelectric properties, and to further reveal possible change of the band gap upon doping. Here, we report the multivalley valence bands with a large effective mass on semiconducting SnSe crystals and reveal single-valley conduction bands through electron doping to provide a complete picture of the thermoelectric physics. Moreover, by electron doping through potassium deposition, the band gap of SnSe can be widely tuned from 1.2 eV to 0.4 eV, providing new opportunities for tunable electronic and optoelectronic devices.

Density-functional energy gaps of solids demystified

NASA Astrophysics Data System (ADS)

Perdew, John P.; Ruzsinszky, Adrienn

2018-06-01

The fundamental energy gap of a solid is a ground-state second energy difference. Can one find the fundamental gap from the gap in the band structure of Kohn-Sham density functional theory? An argument of Williams and von Barth (WB), 1983, suggests that one can. In fact, self-consistent band-structure calculations within the local density approximation or the generalized gradient approximation (GGA) yield the fundamental gap within the same approximation for the energy. Such a calculation with the exact density functional would yield a band gap that also underestimates the fundamental gap, because the exact Kohn-Sham potential in a solid jumps up by an additive constant when one electron is added, and the WB argument does not take this effect into account. The WB argument has been extended recently to generalized Kohn-Sham theory, the simplest way to implement meta-GGAs and hybrid functionals self-consistently, with an exchange-correlation potential that is a non-multiplication operator. Since this operator is continuous, the band gap is again the fundamental gap within the same approximation, but, because the approximations are more realistic, so is the band gap. What approximations might be even more realistic?

The quasiparticle band structure of zincblende and rocksalt ZnO.

PubMed

Dixit, H; Saniz, R; Lamoen, D; Partoens, B

2010-03-31

We present the quasiparticle band structure of ZnO in its zincblende (ZB) and rocksalt (RS) phases at the Γ point, calculated within the GW approximation. The effect of the p-d hybridization on the quasiparticle corrections to the band gap is discussed. We compare three systems, ZB-ZnO which shows strong p-d hybridization and has a direct band gap, RS-ZnO which is also hybridized but includes inversion symmetry and therefore has an indirect band gap, and ZB-ZnS which shows a weaker hybridization due to a change of the chemical species from oxygen to sulfur. The quasiparticle corrections are calculated with different numbers of valence electrons in the Zn pseudopotential. We find that the Zn(20+) pseudopotential is essential for the adequate treatment of the exchange interaction in the self-energy. The calculated GW band gaps are 2.47 eV and 4.27 eV respectively, for the ZB and RS phases. The ZB-ZnO band gap is underestimated compared to the experimental value of 3.27 by ∼ 0.8 eV. The RS-ZnO band gap compares well with the experimental value of 4.5 eV. The underestimation for ZB-ZnO is correlated with the strong p-d hybridization. The GW band gap for ZnS is 3.57 eV, compared to the experimental value of 3.8 eV.

First-principles studies of electric field effects on the electronic structure of trilayer graphene

NASA Astrophysics Data System (ADS)

Wang, Yun-Peng; Li, Xiang-Guo; Fry, James N.; Cheng, Hai-Ping

2016-10-01

A gate electric field is a powerful way to manipulate the physical properties of nanojunctions made of two-dimensional crystals. To simulate field effects on the electronic structure of trilayer graphene, we used density functional theory in combination with the effective screening medium method, which enables us to understand the field-dependent layer-layer interactions and the fundamental physics underlying band gap variations and the resulting band modifications. Two different graphene stacking orders, Bernal (or ABC) and rhombohedral (or ABA), were considered. In addition to confirming the experimentally observed band gap opening in ABC-stacked and the band overlap in ABA-stacked trilayer systems, our results reveal rich physics in these fascinating systems, where layer-layer couplings are present but some characteristics features of single-layer graphene are partially preserved. For ABC stacking, the electric-field-induced band gap size can be tuned by charge doping, while for ABA band the tunable quantity is the band overlap. Our calculations show that the electronic structures of the two stacking orders respond very differently to charge doping. We find that in the ABA stacking hole doping can reopen a band gap in the band-overlapping region, a phenomenon distinctly different from electron doping. The physical origins of the observed behaviors were fully analyzed, and we conclude that the dual-gate configuration greatly enhances the tunability of the trilayer systems.

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

PubMed

Hu, Tao; Hong, Jisang

2015-10-28

Phosphorene is receiving great research interests because of its peculiar physical properties. Nonetheless, the phosphorus has a trouble of degradation due to oxidation. Hereby, we propose that the electrical and optical anisotropic properties can be preserved by encapsulating into hexagonal boron nitride (h-BN). We found that the h-BN contributed to enhancing the band gap of the phosphorene layer. Comparing the band gap of the pristine phosphorene layer, the band gap of the phosphorene/BN(1ML) system was enhanced by 0.15 eV. It was further enhanced by 0.31 eV in the BN(1ML)/phosphorene/BN(1ML) trilayer structure. However, the band gap was not further enhanced when we increased the thickness of the h-BN layers even up to 4 MLs. Interestingly, the anisotropic effective mass and optical property were still preserved in BN/phosphorene/BN heterostructures. Overall, we predict that the capping of phosphorene by the h-BN layers can be an excellent solution to protect the intrinsic properties of the phosphorene.

Sub-band-gap absorption in Ga2O3

NASA Astrophysics Data System (ADS)

Peelaers, Hartwin; Van de Walle, Chris G.

2017-10-01

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

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

NASA Astrophysics Data System (ADS)

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

2015-09-01

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

Band gap engineering of BC2N for nanoelectronic applications

NASA Astrophysics Data System (ADS)

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

2017-12-01

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

Research on the effects of geometrical and material uncertainties on the band gap of the undulated beam

NASA Astrophysics Data System (ADS)

Li, Yi; Xu, Yanlong

2017-09-01

Considering uncertain geometrical and material parameters, the lower and upper bounds of the band gap of an undulated beam with periodically arched shape are studied by the Monte Carlo Simulation (MCS) and interval analysis based on the Taylor series. Given the random variations of the overall uncertain variables, scatter plots from the MCS are used to analyze the qualitative sensitivities of the band gap respect to these uncertainties. We find that the influence of uncertainty of the geometrical parameter on the band gap of the undulated beam is stronger than that of the material parameter. And this conclusion is also proved by the interval analysis based on the Taylor series. Our methodology can give a strategy to reduce the errors between the design and practical values of the band gaps by improving the accuracy of the specially selected uncertain design variables of the periodical structures.

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

PubMed

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

2016-03-02

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.

Toward tunable band gap and tunable dirac point in bilayer graphene with molecular doping.

PubMed

Yu, Woo Jong; Liao, Lei; Chae, Sang Hoon; Lee, Young Hee; Duan, Xiangfeng

2011-11-09

The bilayer graphene has attracted considerable attention for potential applications in future electronics and optoelectronics because of the feasibility to tune its band gap with a vertical displacement field to break the inversion symmetry. Surface chemical doping in bilayer graphene can induce an additional offset voltage to fundamentally affect the vertical displacement field and the band gap opening in bilayer graphene. In this study, we investigate the effect of chemical molecular doping on band gap opening in bilayer graphene devices with single or dual gate modulation. Chemical doping with benzyl viologen molecules modulates the displacement field to allow the opening of a transport band gap and the increase of the on/off ratio in the bilayer graphene transistors. Additionally, Fermi energy level in the opened gap can be rationally controlled by the amount of molecular doping to obtain bilayer graphene transistors with tunable Dirac points, which can be readily configured into functional devices, such as complementary inverters.

Optical phonon effect in quasi-one-dimensional semiconductor quantum wires: Band-gap renormalization

NASA Astrophysics Data System (ADS)

Dan, Nguyen Trung; Bechstedt, F.

1996-02-01

We present theoretical studies of dynamical screening in quasi-one-dimensional semiconductor quantum wires including electron-electron and electron-LO-phonon interactions. Within the random-phase approximation we obtain analytical expressions for screened interaction potentials. These expressions can be used to calculate the band-gap renormalization of quantum wires, which depends on the free-carrier density and temperature. We find that the optical phonon interaction effect plays a significant role in band-gap renormalization of quantum wires. The numerical results are compared with some recent experiment measurements as well as available theories.

Energy band gap and optical transition of metal ion modified double crossover DNA lattices.

PubMed

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.

Thickness dependent band gap of Bi{sub 2-x}Sb{sub x}Te{sub 3} (x = 0, 0.05, 0.1) thin films

DOE Office of Scientific and Technical Information (OSTI.GOV)

Patel, M. M.; Soni, P. H., E-mail: phsoni-msu@yahoo.com; Desai, C. F.

2016-05-23

Thin films of Bi{sub 2}Te{sub 3}(Sb) were prepared on alkali halide crystal substrates. Sb content and the film thickness were varied. Bi{sub 2}Te{sub 3} is a narrow gap semiconductor. Bi-Sb is a continuous solid solution of substitutional type and Sb therefore was used to test its effect on the band gap. The film thickness variation was also taken up. The infra-red absorption spectra were used in the wave number range 400 cm{sup −1} to 4000 cm{sup −1}. The band gap obtained from the absorption data was found to increase with decreasing thickness since the thickness range used was from 30more » nm to 170 nm. This is a range corresponding to nanostructures and hence quantum size effect was observed as expected. The band gap also exhibited Sb content dependence. The detail results are have been reported and explained.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lee, Hyewon; Cheong, S.W.; Kim, Bog G., E-mail: boggikim@pusan.ac.kr

We have studied the properties of SnO{sub 6} octahedra-containing perovskites and their derived structures using ab initio calculations with different density functionals. In order to predict the correct band gap of the materials, we have used B3LYP hybrid density functional, and the results of B3LYP were compared with those obtained using the local density approximation and generalized gradient approximation data. The calculations have been conducted for the orthorhombic ground state of the SnO{sub 6} containing perovskites. We also have expended the hybrid density functional calculation to the ASnO{sub 3}/A'SnO{sub 3} system with different cation orderings. We propose an empirical relationshipmore » between the tolerance factor and the band gap of SnO{sub 6} containing oxide materials based on first principles calculation. - Graphical abstract: (a) Structure of ASnO{sub 3} for orthorhombic ground state. The green ball is A (Ba, Sr, Ca) cation and the small (red) ball on edge is oxygen. SnO{sub 6} octahedrons are plotted as polyhedron. (b) Band gap of ASnO{sub 3} as a function of the tolerance factor for different density functionals. The experimental values of the band gap are marked as green pentagons. (c) ASnO{sub 3}/A'SnO{sub 3} superlattices with two types cation arrangement: [001] layered structure and [111] rocksalt structure, respectively. (d) B3LYP hybrid functional band gaps of ASnO{sub 3}, [001] ordered superlattices, and [111] ordered superlattices of ASnO{sub 3}/A'SnO{sub 3} as a function of the effective tolerance factor. Note the empirical linear relationship between the band gap and effective tolerance factor. - Highlights: • We report the hybrid functional band gap calculation of ASnO{sub 3} and ASnO{sub 3}/A'SnO{sub 3}. • The band gap of ASnO{sub 3} using B3LYP functional reproduces the experimental value. • We propose the linear relationship between the tolerance factor and the band gap.« less

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mallur, Saisudha B.; Czarnecki, Tyler; Adhikari, Ashish

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 opticalmore » 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.« less

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

PubMed

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.

Proximity induced ferromagnetism, superconductivity, and finite-size effects on the surface states of topological insulator nanostructures

NASA Astrophysics Data System (ADS)

Sengupta, Parijat; Kubis, Tillmann; Tan, Yaohua; Klimeck, Gerhard

2015-01-01

Bi2Te3 and Bi2Se3 are well known 3D-topological insulators (TI). Films made of these materials exhibit metal-like surface states with a Dirac dispersion and possess high mobility. The high mobility metal-like surface states can serve as building blocks for a variety of applications that involve tuning their dispersion relationship and opening a band gap. A band gap can be opened either by breaking time reversal symmetry, the proximity effect of a superconductor or ferromagnet or adjusting the dimensionality of the TI material. In this work, methods that can be employed to easily open a band gap for the TI surface states are assessed. Two approaches are described: (1) Coating the surface states with a ferromagnet which has a controllable magnetization axis. The magnetization strength of the ferromagnet is incorporated as an exchange interaction term in the Hamiltonian. (2) An s-wave superconductor, because of the proximity effect, when coupled to a 3D-TI opens a band gap on the surface. Finally, the hybridization of the surface Dirac cones can be controlled by reducing the thickness of the topological insulator film. It is shown that this alters the band gap significantly.

Electronic structure in 1T-ZrS2 monolayer by strain

NASA Astrophysics Data System (ADS)

Xin, Qianqian; Zhao, Xu; Ma, Xu; Wu, Ninghua; Liu, Xiaomeng; Wei, Shuyi

2017-09-01

We report electronic structure of 1T-ZrS2 monolayer with biaxial strain from -10% to 15%, basing the first principles calculations. Our calculation results indicate that the band structure of ZrS2 monolayer was changed clearly. The location of conduction band minimum (CBM) and valence band maximum (VBM) changed with the variation of isotropic strain. At compressive strain, the location of CBM and VBM retains at M and Γ point, respectively. The band gap of ZrS2 monolayer decreases from 1.111 eV to 0 eV when compressive strain increases from 0% to -8%, which means that the ZrS2 monolayer turns to metal at -8% compressive strain. Under the tensile strain, the ZrS2 monolayer also retains be an indirect band gap semiconductor. The location of CBM moves from M to Γ point and the location of VBM moves along Γ-A-K-Γ direction. The band gap of ZrS2 monolayer firstly increases and then decreases and the biggest band gap is 1.577 eV at tensile strain 6%. We can see the compression strain is more effective than tensile strain in modulating band gap of 1T-ZrS2 monolayer.

Electronic and optical properties of the LiCdX (X = N, P, As and Sb) filled-tetrahedral compounds with the Tran–Blaha modified Becke–Johnson density functional

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bouhemadou, A., E-mail: a_bouhemadou@yahoo.fr; Bin-Omran, S.; Department of Physics, Faculty of Science & Humanitarian Studies, Salman Bin Abdalaziz University, Alkharj 11942

Highlights: • Electronic and optical properties of the LiCdX compounds have been predicted. • Tran–Blaha-modified Becke–Johnson functional significantly improves the band gap. • We predict a direct band gap in all of the considered LiCdX compounds. • Origin of the peaks in the optical spectra is determined. - Abstract: The structural, electronic and optical properties of the LiCdN, LiCdP, LiCdAs and LiCdSb filled-tetrahedral compounds have been explored from first-principles. The calculated structural parameters are consistent with the available experimental results. Since DFT with the common LDA and GGA underestimates the band gap, we use a new developed functional able tomore » accurately describe the electronic structure of semiconductors, namely the Tran–Blaha-modified Becke–Johnson potential. The four investigated compounds demonstrate semiconducting behavior with direct band gap ranging from about 0.32 to 1.65 eV. The charge-carrier effective masses are evaluated at the topmost valence band and at the bottommost conduction band. The evolution of the value and nature of the energy band gap under pressure effect is also investigated. The frequency-dependent complex dielectric function and some macroscopic optical constants are estimated. The microscopic origins of the structures in the optical spectra are determined in terms of the calculated energy band structures.« less

Quasiparticle band gap in the topological insulator Bi2Te3

NASA Astrophysics Data System (ADS)

Nechaev, I. A.; Chulkov, E. V.

2013-10-01

We present a theoretical study of dispersion of states that form the bulk band-gap edges in the three-dimensional topological insulator Bi2Te3. Within density functional theory, we analyze the effect of atomic positions varied within the error range of the available experimental data and approximation chosen for the exchange-correlation functional on the bulk band gap and k-space location of valence- and conduction-band extrema. For each set of the positions with different exchange-correlation functionals, we show how many-body corrections calculated within a one-shot GW approach affect the mentioned characteristics of electronic structure of Bi2Te3. We thus also illustrate to what degree the one-shot GW results are sensitive to the reference one-particle band structure in the case of bismuth telluride. We found that for this topological insulator the GW corrections enlarge the fundamental band gap and for certain atomic positions and reference band structure bring its value in close agreement with experiment.

Probing the density of trap states in the middle of the bandgap using ambipolar organic field-effect transistors

NASA Astrophysics Data System (ADS)

Häusermann, Roger; Chauvin, Sophie; Facchetti, Antonio; Chen, Zhihua; Takeya, Jun; Batlogg, Bertram

2018-04-01

The number of trap states in the band gap of organic semiconductors directly influences the charge transport as well as the threshold and turn-on voltage. Direct charge transport measurements have been used until now to probe the trap states rather close to the transport level, whereas their number in the middle of the band gap has been elusive. In this study, we use PDIF-CN2, a well known n-type semiconductor, together with vanadium pentoxide electrodes to build ambipolar field-effect transistors. Employing three different methods, we study the density of trap states in the band gap of the semiconductor. These methods give consistent results, and no pool of defect states was found. Additionally, we show first evidence that the number of trap states close to the transport level is correlated with the number of traps in the middle of the band-gap, meaning that a high number of trap states close to the transport level also implies a high number of trap states in the middle of the band gap. This points to a common origin of the trap states over a wide energy range.

Tuning the photoluminescence of graphene quantum dots through the charge transfer effect of functional groups.

PubMed

Jin, Sung Hwan; Kim, Da Hye; Jun, Gwang Hoon; Hong, Soon Hyung; Jeon, Seokwoo

2013-02-26

The band gap properties of graphene quantum dots (GQDs) arise from quantum confinement effects and differ from those in semimetallic graphene sheets. Tailoring the size of the band gap and understanding the band gap tuning mechanism are essential for the applications of GQDs in opto-electronics. In this study, we observe that the photoluminescence (PL) of the GQDs shifts due to charge transfers between functional groups and GQDs. GQDs that are functionalized with amine groups and are 1-3 layers thick and less than 5 nm in diameter were successfully fabricated using a two-step cutting process from graphene oxides (GOs). The functionalized GQDs exhibit a redshift of PL emission (ca. 30 nm) compared to the unfunctionalized GQDs. Furthermore, the PL emissions of the GQDs and the amine-functionalized GQDs were also shifted by changes in the pH due to the protonation or deprotonation of the functional groups. The PL shifts resulted from charge transfers between the functional groups and GQDs, which can tune the band gap of the GQDs. Calculations from density functional theory (DFT) are in good agreement with our proposed mechanism for band gap tuning in the GQDs through the use of functionalization.

Theoretical studies on band structure and optical gain of GaInAsN/GaAs /GaAs cylindrical quantum dot

NASA Astrophysics Data System (ADS)

Mal, Indranil; Samajdar, Dip Prakash; John Peter, A.

2018-07-01

Electronic band structure, effective masses, band offsets and optical gain of Ga0.661In0.339N0.0554As0.9446/GaAs quantum dot systems are investigated using 10 band k·p Hamiltonian for various nitrogen and indium concentrations. The calculations include the effects of strain generated due to the lattice mismatch and the effective band gap of GaInAsN/GaAs heterostructures. The variation of conduction band, light hole and heavy hole band offsets with indium and nitrogen compositions in the alloy are obtained. The band structure of Ga0.661In0.339N0.0554As0.9446/GaAs quantum dot is found in the crystal directions Δ (100) and Λ (111) using 10 band k·p Hamiltonian. The optical gain of the cylindrical quantum dot structures as functions of surface carrier concentration and the dot radius is investigated. Our results show that the tensile strain of 1.34% generates a band gap of 0.59 eV and the compressive strain of 2.2% produces a band gap of 1.28 eV and the introduction of N atoms has no effect on the spin orbit split off band. The variation of optical gain with the dot size and the carrier concentration indicates that the optical gain increases with the decrease in the radius of the quantum dot. The results may be useful for the potential applications in optical devices.

Environmentally sensitive theory of electronic and optical transitions in atomically thin semiconductors

NASA Astrophysics Data System (ADS)

Cho, Yeongsu; Berkelbach, Timothy C.

2018-01-01

We present an electrostatic theory of band-gap renormalization in atomically thin semiconductors that captures the strong sensitivity to the surrounding dielectric environment. In particular, our theory aims to correct known band gaps, such as that of the three-dimensional bulk crystal. Combining our quasiparticle band gaps with an effective-mass theory of excitons yields environmentally sensitive optical gaps as would be observed in absorption or photoluminescence. For an isolated monolayer of MoS2, the presented theory is in good agreement with ab initio results based on the G W approximation and the Bethe-Salpeter equation. We find that changes in the electronic band gap are almost exactly offset by changes in the exciton binding energy such that the energy of the first optical transition is nearly independent of the electrostatic environment, rationalizing experimental observations.

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.

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

DOE PAGES

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 (~10 4 cm/V · s) at room temperature and a low mass density (1.71 g/cm 3), making it amore » promising material for optoelectronic applications.« less

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

NASA Astrophysics Data System (ADS)

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

2018-05-01

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

Band Gap Tuning via Lattice Contraction and Octahedral Tilting in Perovskite Materials for Photovoltaics

DOE PAGES

Prasanna, Rohit; Gold-Parker, Aryeh; Leijtens, Tomas; ...

2017-07-13

Tin and lead iodide perovskite semiconductors of the composition AMX 3, 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 MX 6 octahedra or by simply contracting the lattice isotropically. The former effect tendsmore » 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. 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

Band Gap Tuning via Lattice Contraction and Octahedral Tilting in Perovskite Materials for Photovoltaics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Prasanna, Rohit; Gold-Parker, Aryeh; Leijtens, Tomas

Tin and lead iodide perovskite semiconductors of the composition AMX 3, 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 MX 6 octahedra or by simply contracting the lattice isotropically. The former effect tendsmore » 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. 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

Band Gap Tuning via Lattice Contraction and Octahedral Tilting in Perovskite Materials for Photovoltaics.

PubMed

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 AMX 3 , 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 MX 6 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.

Effect of point defects on the electronic density states of SnC nanosheets: First-principles calculations

NASA Astrophysics Data System (ADS)

Majidi, Soleyman; Achour, Amine; Rai, D. P.; Nayebi, Payman; Solaymani, Shahram; Beryani Nezafat, Negin; Elahi, Seyed Mohammad

In this work, we investigated the electronic and structural properties of various defects including single Sn and C vacancies, double vacancy of the Sn and C atoms, anti-sites, position exchange and the Stone-Wales (SW) defects in SnC nanosheets by using density-functional theory (DFT). We found that various vacancy defects in the SnC monolayer can change the electronic and structural properties. Our results show that the SnC is an indirect band gap compound, with the band gap of 2.10 eV. The system turns into metal for both structure of the single Sn and C vacancies. However, for the double vacancy contained Sn and C atoms, the structure remains semiconductor with the direct band gap of 0.37 eV at the G point. We also found that for anti-site defects, the structure remains semiconductor and for the exchange defect, the structure becomes indirect semiconductor with the K-G point and the band gap of 0.74 eV. Finally, the structure of SW defect remains semiconductor with the direct band gap at K point with band gap of 0.54 eV.

Sensitive detection of surface- and size-dependent direct and indirect band gap transitions in ferritin.

PubMed

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.

Designing Phononic Crystals with Wide and Robust Band Gaps

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jia, Zian; Chen, Yanyu; Yang, Haoxiang

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

Designing Phononic Crystals with Wide and Robust Band Gaps

DOE PAGES

Jia, Zian; Chen, Yanyu; Yang, Haoxiang; ...

2018-04-16

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

Designing Phononic Crystals with Wide and Robust Band Gaps

NASA Astrophysics Data System (ADS)

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

2018-04-01

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

Dynamical electron-phonon coupling, G W self-consistency, and vertex effect on the electronic band gap of ice and liquid water

NASA Astrophysics Data System (ADS)

Ziaei, Vafa; Bredow, Thomas

2017-06-01

We study the impact of dynamical electron-phonon (el-ph) effects on the electronic band gap of ice and liquid water by accounting for frequency-dependent Fan contributions in the el-ph mediated self-energy within the many-body perturbation theory (MBPT). We find that the dynamical el-ph coupling effects greatly reduce the static el-ph band-gap correction of the hydrogen-rich molecular ice crystal from-2.46 to -0.23 eV in great contrast to the result of Monserrat et al. [Phys. Rev. B 92, 140302 (2015), 10.1103/PhysRevB.92.140302]. This is of particular importance as otherwise the static el-ph gap correction would considerably reduce the electronic band gap, leading to considerable underestimation of the intense peaks of optical absorption spectra of ice which would be in great disagreement to experimental references. By contrast, the static el-ph gap correction of liquid water is very moderate (-0.32 eV), and inclusion of dynamical effects slightly reduces the gap correction to -0.19 eV. Further, we determine the diverse sensitivity of ice and liquid water to the G W self-consistency and show that the energy-only self-consistent approach (GnWn ) exhibits large implicit vertex character in comparison to the quasiparticle self-consistent approach, for which an explicit calculation of vertex corrections is necessary for good agreement with experiment.

Direct band gap measurement of Cu(In,Ga)(Se,S){sub 2} thin films using high-resolution reflection electron energy loss spectroscopy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Heo, Sung; College of Information and Communication Engineering, Sungkyunkwan University, Cheoncheon-dong 300, Jangan-gu, Suwon 440-746; Lee, Hyung-Ik

2015-06-29

To investigate the band gap profile of Cu(In{sub 1−x},Ga{sub x})(Se{sub 1−y}S{sub y}){sub 2} of various compositions, we measured the band gap profile directly as a function of in-depth using high-resolution reflection energy loss spectroscopy (HR-REELS), which was compared with the band gap profile calculated based on the auger depth profile. The band gap profile is a double-graded band gap as a function of in-depth. The calculated band gap obtained from the auger depth profile seems to be larger than that by HR-REELS. Calculated band gaps are to measure the average band gap of the spatially different varying compositions with respectmore » to considering its void fraction. But, the results obtained using HR-REELS are to be affected by the low band gap (i.e., out of void) rather than large one (i.e., near void). Our findings suggest an analytical method to directly determine the band gap profile as function of in-depth.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gibbs, Zachary M.; Kim, Hyun-Sik; Materials Research Center, Samsung Advanced Institute of Technology, Samsung Electronics, Suwon 443-803

In characterizing thermoelectric materials, electrical and thermal transport measurements are often used to estimate electronic band structure properties such as the effective mass and band gap. The Goldsmid-Sharp band gap, E{sub g} = 2e|S|{sub max}T{sub max}, is a tool widely employed to estimate the band gap from temperature dependent Seebeck coefficient measurements. However, significant deviations of more than a factor of two are now known to occur. We find that this is when either the majority-to-minority weighted mobility ratio (A) becomes very different from 1.0 or as the band gap (E{sub g}) becomes significantly smaller than 10 k{sub B}T. For narrow gapsmore » (E{sub g} ≲ 6 k{sub B}T), the Maxwell-Boltzmann statistics applied by Goldsmid-Sharp break down and Fermi-Dirac statistics are required. We generate a chart that can be used to quickly estimate the expected correction to the Goldsmid-Sharp band gap depending on A and S{sub max}; however, additional errors can occur for S < 150 μV/K due to degenerate behavior.« less

Effect of electronic structure of the diamond surface on the strength of the diamond-metal interface

NASA Technical Reports Server (NTRS)

Pepper, S. V.

1981-01-01

A diamond surface undergoes a transformation in its electronic structure by a vacuum anneal at approximately 900 C. The polished surface has no electronic states in the band gap, whereas the annealed surface has both occupied and unoccupied states in the and gap and exhibits some electrical conductivity. The effect of this transformation on the strength of the diamond metal interface was investigated by measuring the static friction force of an atomically clean meta sphere on a diamond flat in ultrahigh vacuum. It was found that low friction (weak bonding) is associated with the diamond surface devoid of gap states whereas high friction (strong bonding) is associated with the diamond surface with gap states. Exposure of the annealed surface to excited hydrogen also leads to weak bonding. The interfacial bond is discussed in terms of interaction of the metal conduction band electrons with the band gap states on the diamond surface. Effects of surface electrical conductivity on the interfacial bond are also be considered.

Effects of nanoscale vacuum gap on photon-enhanced thermionic emission devices

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Yuan; Liao, Tianjun; Zhang, Yanchao

2016-01-28

A new model of the photon-enhanced thermionic emission (PETE) device with a nanoscale vacuum gap is established by introducing the quantum tunneling effect and the image force correction. Analytic expressions for both the thermionic emission and tunneling currents are derived. The electron concentration and the temperature of the cathode are determined by the particle conservation and energy balance equations. The effects of the operating voltage on the maximum potential barrier, cathode temperature, electron concentration and equilibrium electron concentration of the conduction band, and efficiency of the PETE device are discussed in detail for different given values of the vacuum gapmore » length. The influence of the band gap of the cathode and flux concentration on the efficiency is further analyzed. The maximum efficiency of the PETE and the corresponding optimum values of the band gap and the operating voltage are determined. The results obtained here show that the efficiency of the PETE device can be significantly improved by employing a nanoscale vacuum gap.« less

Effect of ZnO on the Physical Properties and Optical Band Gap of Soda Lime Silicate Glass

PubMed Central

Zaid, Mohd Hafiz Mohd; Matori, Khamirul Amin; Aziz, Sidek Hj. Abdul; Zakaria, Azmi; Ghazali, Mohd Sabri Mohd

2012-01-01

This manuscript reports on the physical properties and optical band gap of five samples of soda lime silicate (SLS) glass combined with zinc oxide (ZnO) that were prepared by a melting and quenching process. To understand the role of ZnO in this glass structure, the density, molar volume and optical band gaps were investigated. The density and absorption spectra in the Ultra-Violet-Visible (UV-Visible) region were recorded at room temperature. The results show that the densities of the glass samples increased as the ZnO weight percentage increased. The molar volume of the glasses shows the same trend as the density: the molar volume increased as the ZnO content increased. The optical band gaps were calculated from the absorption edge, and it was found that the optical band gap decreased from 3.20 to 2.32 eV as the ZnO concentration increased. PMID:22837711

Resonantly enhanced multiple exciton generation through below-band-gap multi-photon absorption in perovskite nanocrystals.

PubMed

Manzi, Aurora; Tong, Yu; Feucht, Julius; Yao, En-Ping; Polavarapu, Lakshminarayana; Urban, Alexander S; Feldmann, Jochen

2018-04-17

Multi-photon absorption and multiple exciton generation represent two separate strategies for enhancing the conversion efficiency of light into usable electric power. Targeting below-band-gap and above-band-gap energies, respectively, to date these processes have only been demonstrated independently. Here we report the combined interaction of both nonlinear processes in CsPbBr 3 perovskite nanocrystals. We demonstrate nonlinear absorption over a wide range of below-band-gap excitation energies (0.5-0.8 E g ). Interestingly, we discover high-order absorption processes, deviating from the typical two-photon absorption, at specific energetic positions. These energies are associated with a strong enhancement of the photoluminescence intensity by up to 10 5 . The analysis of the corresponding energy levels reveals that the observed phenomena can be ascribed to the resonant creation of multiple excitons via the absorption of multiple below-band-gap photons. This effect may open new pathways for the efficient conversion of optical energy, potentially also in other semiconducting materials.

Optical band gap in a cholesteric elastomer doped by metallic nanospheres

NASA Astrophysics Data System (ADS)

Hernández, Julio C.; Reyes, J. Adrián

2017-12-01

We analyzed the optical band gaps for axially propagating electromagnetic waves throughout a metallic doped cholesteric elastomer. The composed medium is made of metallic nanospheres (silver) randomly dispersed in a cholesteric elastomer liquid crystal whose dielectric properties can be represented by a resonant effective uniaxial tensor. We found that the band gap properties of the periodic system greatly depend on the volume fraction of nanoparticles in the cholesteric elastomer. In particular, we observed a displacement of the reflection band for quite small fraction volumes whereas for larger values of this fraction there appears a secondary band in the higher frequency region. We also have calculated the transmittance and reflectance spectra for our system. These calculations verify the mentioned band structure and provide additional information about the polarization features of the radiation.

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

PubMed

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

2017-12-06

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

Anomalous Temperature Dependence of the Band Gap in Black Phosphorus.

PubMed

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

2016-08-10

Black phosphorus (BP) has gained renewed attention due to its singular anisotropic electronic and optical properties that might be exploited for a wide range of technological applications. In this respect, the thermal properties are particularly important both to predict its room temperature operation and to determine its thermoelectric potential. From this point of view, one of the most spectacular and poorly understood phenomena is indeed the BP temperature-induced band gap opening; when temperature is increased, the fundamental band gap increases instead of decreases. This anomalous thermal dependence has also been observed recently in its monolayer counterpart. In this work, based on ab initio calculations, we present an explanation for this long known and yet not fully explained effect. We show that it arises from a combination of harmonic and lattice thermal expansion contributions, which are in fact highly interwined. We clearly narrow down the mechanisms that cause this gap opening by identifying the peculiar atomic vibrations that drive the anomaly. The final picture we give explains both the BP anomalous band gap opening and the frequency increase with increasing volume (tension effect).

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

NASA Astrophysics Data System (ADS)

Marsusi, F.; Fedorov, I. A.; Gerivani, S.

2018-01-01

Density functional theory and many-body perturbation theory at the G0W0 level are employed to study the electronic properties of polythiophene (PT) adsorbed on the graphene surface. Analysis of the charge density difference shows that substrate-adsorbate interaction leads to a strong physisorption and interfacial electric dipole moment formation. The electrostatic potential displays a  -0.19 eV shift in the graphene work function from its initial value of 4.53 eV, as the result of the interaction. The LDA band gap of the polymer does not show any change. However, the band structure exhibits weak orbital hybridizations resulting from slight overlapping between the polymer and graphene states wave functions. The interfacial polarization effects on the band gap and levels alignment are investigated at the G0W0 level and show a notable reduction of PT band gap compared to that of the isolated chain.

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

PubMed Central

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

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.

Edge effects on the electronic properties of phosphorene nanoribbons

DOE Office of Scientific and Technical Information (OSTI.GOV)

Peng, Xihong, E-mail: xihong.peng@asu.edu; Copple, Andrew; Wei, Qun

2014-10-14

Two dimensional few-layer black phosphorus crystal structures have recently been fabricated and have demonstrated great potential in electronic applications. In this work, we employed first principles density functional theory calculations to study the edge and quantum confinement effects on the electronic properties of the phosphorene nanoribbons (PNR). Different edge functionalization groups, such as H, F, Cl, OH, O, S, and Se, in addition to a pristine case were studied for a series of ribbon widths up to 3.5 nm. It was found that the armchair-PNRs (APNRs) are semiconductors for all edge groups considered in this work. However, the zigzag-PNRs (ZPNRs)more » show either semiconductor or metallic behavior in dependence on their edge chemical species. Family 1 edges (i.e., H, F, Cl, OH) form saturated bonds with P atoms in the APNRs and ZPNRs, and the edge states keep far away from the band gap. However, Family 2 edges (pristine, O, S, Se) form weak unsaturated bonds with the p{sub z} orbital of the phosphorus atoms and bring edge states within the band gap of the ribbons. For the ZPNRs, the edge states of Family 2 are present around the Fermi level within the band gap, which close up the band gap of the ZPNRs. For the APNRs, these edge states are located at the bottom of the conduction band and result in a reduced band gap.« less

Strong interplay between structure and electronic properties in CuIn(S,Se){2}: a first-principles study.

PubMed

Vidal, Julien; Botti, Silvana; Olsson, Pär; Guillemoles, Jean-François; Reining, Lucia

2010-02-05

We present a first-principles study of the electronic properties of CuIn(S,Se){2} (CIS) using state-of-the-art self-consistent GW and hybrid functionals. The calculated band gap depends strongly on the anion displacement u, an internal structural parameter that measures lattice distortion. This contrasts with the observed stability of the band gap of CIS solar panels under operating conditions, where a relatively large dispersion of values for u occurs. We solve this apparent paradox considering the coupled effect on the band gap of copper vacancies and lattice distortions. The correct treatment of d electrons in these materials requires going beyond density functional theory, and GW self-consistency is critical to evaluate the quasiparticle gap and the valence band maximum.

Effects of the impurity-host interactions on the nonradiative processes in ZnS:Cr

NASA Astrophysics Data System (ADS)

Tablero, C.

2010-11-01

There is a great deal of controversy about whether the behavior of an intermediate band in the gap of semiconductors is similar or not to the deep-gap levels. It can have significant consequences, for example, on the nonradiative recombination. In order to analyze the behavior of an intermediate band, we have considered the effect of the inward and outward displacements corresponding to breathing and longitudinal modes of Cr-doped ZnS and on the charge density for different processes involved in the nonradiative recombination using first-principles. This metal-doped zinc chalcogenide has a partially filled band within the host semiconductor gap. In contrast to the properties exhibited by deep-gap levels in other systems, we find small variations in the equilibrium configurations, forces, and electronic density around the Cr when the nonradiative recombination mechanisms modify the intermediate band charge. The charge density around the impurity is equilibrated in response to the perturbations in the equilibrium nuclear configuration and the charge of the intermediate band. The equilibration follows a Le Chatelier principle through the modification of the contribution from the impurity to the intermediate band and to the valence band. The intermediate band introduced by Cr in ZnS for the concentrations analyzed makes the electronic capture difficult and later multiphonon emission in the charge-transfer processes, in accordance with experimental results.

Properties of the ferroelectric visible light absorbing semiconductors: Sn 2 P 2 S 6 and Sn 2 P 2 Se 6

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Yuwei; Singh, David J.

Ferroelectrics with suitable band gaps have recently attracted attention as candidate solar absorbing materials for photovoltaics. The inversion symmetry breaking may promote the separation of photoexcited carriers and allow voltages higher than the band gap. However, these effects are not fully understood, in part because of a lack of suitable model systems for studying these effects in detail. Here, we report properties of ferroelectric Sn 2P 2S 6 and Sn 2P 2Se 6 using first principles calculations. Results are given for the electronic structure, carrier pocket shapes, optical absorption, and transport.We find indirect band gaps of 2.20 eV and 1.55more » eV, respectively, and favorable band structures for carrier transport, including both holes and electrons. Strong absorption is found above the direct gaps of 2.43 eV and 1.76 eV. Furthermore these compounds may serve as useful model systems for understanding photovoltaic effects in ferroelectric semiconductors.« less

Properties of the ferroelectric visible light absorbing semiconductors: Sn 2 P 2 S 6 and Sn 2 P 2 Se 6

DOE PAGES

Li, Yuwei; Singh, David J.

2017-12-05

Ferroelectrics with suitable band gaps have recently attracted attention as candidate solar absorbing materials for photovoltaics. The inversion symmetry breaking may promote the separation of photoexcited carriers and allow voltages higher than the band gap. However, these effects are not fully understood, in part because of a lack of suitable model systems for studying these effects in detail. Here, we report properties of ferroelectric Sn 2P 2S 6 and Sn 2P 2Se 6 using first principles calculations. Results are given for the electronic structure, carrier pocket shapes, optical absorption, and transport.We find indirect band gaps of 2.20 eV and 1.55more » eV, respectively, and favorable band structures for carrier transport, including both holes and electrons. Strong absorption is found above the direct gaps of 2.43 eV and 1.76 eV. Furthermore these compounds may serve as useful model systems for understanding photovoltaic effects in ferroelectric semiconductors.« less

Systematic study of the effect of HSE functional internal parameters on the electronic structure and band gap of a representative set of metal oxides.

PubMed

Viñes, Francesc; Lamiel-García, Oriol; Chul Ko, Kyoung; Yong Lee, Jin; Illas, Francesc

2017-04-30

The effect of the amount of Hartree-Fock mixing parameter (α) and of the screening parameter (w) defining the range separated HSE type hybrid functional is systematically studied for a series of seven metal oxides: TiO 2 , ZrO 2 , CuO 2 , ZnO, MgO, SnO 2 , and SrTiO 3 . First, reliable band gap values were determined by comparing the optimal α reproducing the experiment with the inverse of the experimental dielectric constant. Then, the effect of the w in the HSE functional on the calculated band gap was explored in detail. Results evidence the existence of a virtually infinite number of combinations of the two parameters which are able to reproduce the experimental band gap, without a unique pair able to describe the full studied set of materials. Nevertheless, the results point out the possibility of describing the electronic structure of these materials through a functional including a screened HF exchange and an appropriate correlation contribution. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Doping induced carrier and band-gap modulation in bulk versus nano for topological insulators: A test case of Stibnite

NASA Astrophysics Data System (ADS)

Maji, Tuhin Kumar; Pal, Samir Kumar; Karmakar, Debjani

2018-04-01

We aim at comparing the electronic properties of topological insulator Sb2S3 in bulk and Nanorod using density-functional scheme and investigating the effects of Se-doping at chalcogen-site. While going from bulk to nano, there is a drastic change in the band gap due to surface-induced strain. However, the trend of band gap modulation with increased Se doping is more prominent in bulk. Interestingly, Se-doping introduces different type of carriers in bulk and nano.

In-situ, Gate Bias Dependent Study of Neutron Irradiation Effects on AlGaN/GaN HFETs

DTIC Science & Technology

2010-03-01

band gap and high breakdown field, AlGaN devices can operate at very high temperature and operating frequency. AlGaN/GaN based structures, have been...stable under ambient conditions [3]. GaN has a wide, direct band gap of 3.4 eV. It is therefore suitable for high temperature devices. Its high...also be grown with a wurtzite crystal structure and has a band - gap of 6.1 eV. Aluminum, due to having smaller atoms than gallium, forms a smaller

Effects of quantum confinement and shape on band gap of core/shell quantum dots and nanowires

NASA Astrophysics Data System (ADS)

Gao, Faming

2011-05-01

A quantum confinement model for nanocrystals developed is extended to study for the optical gap shifts in core/shell quantum dots and nanowires. The chemical bond properties and gap shifts in the InP/ZnS, CdSe/CdS, CdSe/ZnS, and CdTe/ZnS core/shell quantum dots are calculated in detail. The calculated band gaps are in excellent agreement with experimental values. The effects of structural taping and twinning on quantum confinement of InP and Si nanowires are elucidated. It is found theoretically that a competition between the positive Kubo energy-gap shift and the negative surface energy shift plays the crucial role in the optical gaps of these nanosystems.

Atypically small temperature-dependence of the direct band gap in the metastable semiconductor copper nitride Cu 3 N

DOE Office of Scientific and Technical Information (OSTI.GOV)

Birkett, Max; Savory, Christopher N.; Fioretti, Angela N.

The temperature-dependence of the direct band gap and thermal expansion in the metastable anti-ReO 3 semiconductor Cu 3N are investigated between 4.2 and 300 K by Fourier-transform infrared spectroscopy and x-ray diffraction. Complementary refractive index spectra are determined by spectroscopic ellipsometry at 300K. A direct gap of 1.68eV is associated with the absorption onset at 300K, which strengthens continuously and reaches a magnitude of 3.5 x 10 5cm -1 at 2.7eV, suggesting potential for photovoltaic applications. Notably, the direct gap redshifts by just 24meV between 4.2 and 300K, giving an atypically small band-gap temperature coefficient dE g/dT of -0.082meV/K. Additionally,more » the band structure, dielectric function, phonon dispersion, linear expansion, and heat capacity are calculated using density functional theory; remarkable similarities between the experimental and calculated refractive index spectra support the accuracy of these calculations, which indicate beneficially low hole effective masses and potential negative thermal expansion below 50K. To assess the lattice expansion contribution to the band-gap temperature-dependence, a quasiharmonic model fit to the observed lattice contraction finds a monotonically decreasing linear expansion (descending past 10 -6K -1 below 80K), while estimating the Debye temperature, lattice heat capacity, and Gruneisen parameter. Accounting for lattice and electron-phonon contributions to the observed band-gap evolution suggests average phonon energies that are qualitatively consistent with predicted maxima in the phonon density of states. Furthermore, as band-edge temperature-dependence has significant consequences for device performance, copper nitride should be well suited for applications that require a largely temperature-invariant band gap.« less

Atypically small temperature-dependence of the direct band gap in the metastable semiconductor copper nitride Cu 3 N

DOE PAGES

Birkett, Max; Savory, Christopher N.; Fioretti, Angela N.; ...

2017-03-06

The temperature-dependence of the direct band gap and thermal expansion in the metastable anti-ReO 3 semiconductor Cu 3N are investigated between 4.2 and 300 K by Fourier-transform infrared spectroscopy and x-ray diffraction. Complementary refractive index spectra are determined by spectroscopic ellipsometry at 300K. A direct gap of 1.68eV is associated with the absorption onset at 300K, which strengthens continuously and reaches a magnitude of 3.5 x 10 5cm -1 at 2.7eV, suggesting potential for photovoltaic applications. Notably, the direct gap redshifts by just 24meV between 4.2 and 300K, giving an atypically small band-gap temperature coefficient dE g/dT of -0.082meV/K. Additionally,more » the band structure, dielectric function, phonon dispersion, linear expansion, and heat capacity are calculated using density functional theory; remarkable similarities between the experimental and calculated refractive index spectra support the accuracy of these calculations, which indicate beneficially low hole effective masses and potential negative thermal expansion below 50K. To assess the lattice expansion contribution to the band-gap temperature-dependence, a quasiharmonic model fit to the observed lattice contraction finds a monotonically decreasing linear expansion (descending past 10 -6K -1 below 80K), while estimating the Debye temperature, lattice heat capacity, and Gruneisen parameter. Accounting for lattice and electron-phonon contributions to the observed band-gap evolution suggests average phonon energies that are qualitatively consistent with predicted maxima in the phonon density of states. Furthermore, as band-edge temperature-dependence has significant consequences for device performance, copper nitride should be well suited for applications that require a largely temperature-invariant band gap.« less

Pressure-Induced Structural Evolution and Band Gap Shifts of Organometal Halide Perovskite-Based Methylammonium Lead Chloride.

PubMed

Wang, Lingrui; Wang, Kai; Xiao, Guanjun; Zeng, Qiaoshi; Zou, Bo

2016-12-15

Organometal halide perovskites are promising materials for optoelectronic devices. Further development of these devices requires a deep understanding of their fundamental structure-property relationships. The effect of pressure on the structural evolution and band gap shifts of methylammonium lead chloride (MAPbCl 3 ) was investigated systematically. Synchrotron X-ray diffraction and Raman experiments provided structural information on the shrinkage, tilting distortion, and amorphization of the primitive cubic unit cell. In situ high pressure optical absorption and photoluminescence spectra manifested that the band gap of MAPbCl 3 could be fine-tuned to the ultraviolet region by pressure. The optical changes are correlated with pressure-induced structural evolution of MAPbCl 3 , as evidenced by band gap shifts. Comparisons between Pb-hybrid perovskites and inorganic octahedra provided insights on the effects of halogens on pressure-induced transition sequences of these compounds. Our results improve the understanding of the structural and optical properties of organometal halide perovskites.

Effect of ripple taper on band-gap overlap in a coaxial Bragg structure operating at terahertz frequency

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ding Xueyong; Li Hongfan; Lv Zhensu

Based on the mode-coupling method, numerical analysis is presented to demonstrate the influence of ripple taper on band-gap overlap in a coaxial Bragg structure operating at terahertz frequency. Results show that the interval between the band-gaps of the competing mode and the desired working mode is narrowed by use of positive-taper ripples, but is expanded if negative-taper ripples are employed, and the influence of the negative-taper ripples is obviously more advantageous than the positive-taper ripples; the band-gap overlap of modes can be efficiently separated by use of negative-taper ripples. The residual side-lobes of the frequency response in a coaxial Braggmore » structure with ripple taper also can be effectively suppressed by employing the windowing-function technique. These peculiarities provide potential advantage in constructing a coaxial Bragg cavity with high quality factor for single higher-order-mode operation of a high-power free-electron maser in the terahertz frequency range.« less

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

NASA Astrophysics Data System (ADS)

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

2017-08-01

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

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

PubMed

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

2017-08-25

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

Opening a band gap without breaking lattice symmetry: a new route toward robust graphene-based nanoelectronics.

PubMed

Kou, Liangzhi; Hu, Feiming; Yan, Binghai; Frauenheim, Thomas; Chen, Changfeng

2014-07-07

Developing graphene-based nanoelectronics hinges on opening a band gap in the electronic structure of graphene, which is commonly achieved by breaking the inversion symmetry of the graphene lattice via an electric field (gate bias) or asymmetric doping of graphene layers. Here we introduce a new design strategy that places a bilayer graphene sheet sandwiched between two cladding layers of materials that possess strong spin-orbit coupling (e.g., Bi2Te3). Our ab initio and tight-binding calculations show that a proximity enhanced spin-orbit coupling effect opens a large (44 meV) band gap in bilayer graphene without breaking its lattice symmetry, and the band gap can be effectively tuned by an interlayer stacking pattern and significantly enhanced by interlayer compression. The feasibility of this quantum-well structure is demonstrated by recent experimental realization of high-quality heterojunctions between graphene and Bi2Te3, and this design also conforms to existing fabrication techniques in the semiconductor industry. The proposed quantum-well structure is expected to be especially robust since it does not require an external power supply to open and maintain a band gap, and the cladding layers provide protection against environmental degradation of the graphene layer in its device applications.

Encapsulated silicene: A robust large-gap topological insulator

DOE PAGES

Kou, Liangzhi; Ma, Yandong; Yan, Binghai; ...

2015-08-20

The quantum spin Hall (QSH) effect predicted in silicene has raised exciting prospects of new device applications compatible with current microelectronic technology. Efforts to explore this novel phenomenon, however, have been impeded by fundamental challenges imposed by silicene’s small topologically nontrivial band gap and fragile electronic properties susceptible to environmental degradation effects. Here we propose a strategy to circumvent these challenges by encapsulating silicene between transition-metal dichalcogenides (TMDCs) layers. First-principles calculations show that such encapsulated silicene exhibit a two-orders-of-magnitude enhancement in its nontrivial band gap, which is driven by the strong spin–orbit coupling effect in TMDCs via the proximity effect.more » Moreover, the cladding TMDCs layers also shield silicene from environmental gases that are detrimental to the QSH state in free-standing silicene. In conclusion, the encapsulated silicene represents a novel two-dimensional topological insulator with a robust nontrivial band gap suitable for room-temperature applications, which has significant implications for innovative QSH device design and fabrication.« less

Continuously controlled optical band gap in oxide semiconductor thin films

DOE PAGES

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,more » 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.« less

First-principle study of effect of variation of `x' on the band alignment in CZTS1-xSex

NASA Astrophysics Data System (ADS)

Ghemud, Vipul; Kshirsagar, Anjali

2018-04-01

The present work concentrates on the electronic structure study of CZTS1-xSex alloy with x ranging from 0 to 1. For the alloy study, we have carried out first-principles calculations employing generalized gradient approximation for structural optimization and further hybrid functional approach to compare the optical band gap with that obtained from the experiments. A systematic increase in the lattice parameters with lowering of band gap from 1.52eV to 1.04eV is seen with increasing Se concentration from 0 to 100%, however the lowering of valence band edge and conduction band edge is not linear with the concentration variation. Our results indicate that the lowering of band gap is a result increased Cu:d and Se:p hybridization with increasing `x'.

Effect of temperature on In_{{\\varvec{x}}} Ga_{1-{{\\varvec{x}}}} As/GaAs quantum dots

NASA Astrophysics Data System (ADS)

Borji, Mahdi Ahmadi; Reyahi, Ali; Rajaei, Esfandiar; Ghahremani, Mohsen

2017-08-01

In this paper, the strain, band-edge, and energy levels of pyramidal In_x Ga_{1-x} As/GaAs quantum dots are investigated by 1-band effective mass approach. It is shown that while temperature has no remarkable effect on the strain tensor, the band gap lowers and the radiation wavelength elongates by increasing temperature. Also, band gap and energy do not linearly decrease by temperature rise. Our results appear to agree with former researches. This can be used in designing laser devices and sensors when applied in different working temperatures. Furthermore, when the device works for a long time, self-heating occurs which changes the characteristics of the output.

A phononic crystal strip based on silicon for support tether applications in silicon-based MEMS resonators and effects of temperature and dopant on its band gap characteristics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ha, Thi Dep, E-mail: hathidep@yahoo.com; Faculty of Electronic Technology, Industrial University of Ho Chi Minh City, Hochiminh City; Bao, JingFu, E-mail: baojingfu@uestc.edu.cn

Phononic crystals (PnCs) and n-type doped silicon technique have been widely employed in silicon-based MEMS resonators to obtain high quality factor (Q) as well as temperature-induced frequency stability. For the PnCs, their band gaps play an important role in the acoustic wave propagation. Also, the temperature and dopant doped into silicon can cause the change in its material properties such as elastic constants, Young’s modulus. Therefore, in order to design the simultaneous high Q and frequency stability silicon-based MEMS resonators by two these techniques, a careful design should study effects of temperature and dopant on the band gap characteristics tomore » examine the acoustic wave propagation in the PnC. Based on these, this paper presents (1) a proposed silicon-based PnC strip structure for support tether applications in low frequency silicon-based MEMS resonators, (2) influences of temperature and dopant on band gap characteristics of the PnC strips. The simulation results show that the largest band gap can achieve up to 33.56 at 57.59 MHz and increase 1280.13 % (also increase 131.89 % for ratio of the widest gaps) compared with the counterpart without hole. The band gap properties of the PnC strips is insignificantly effected by temperature and electron doping concentration. Also, the quality factor of two designed length extensional mode MEMS resonators with proposed PnC strip based support tethers is up to 1084.59% and 43846.36% over the same resonators with PnC strip without hole and circled corners, respectively. This theoretical study uses the finite element analysis in COMSOL Multiphysics and MATLAB softwares as simulation tools. This findings provides a background in combination of PnC and dopant techniques for high performance silicon-based MEMS resonators as well as PnC-based MEMS devices.« less

Effects of weak nonlinearity on the dispersion relation and frequency band-gaps of a periodic Bernoulli–Euler beam

PubMed Central

Thomsen, Jon Juel

2016-01-01

The paper deals with analytically predicting the effects of weak nonlinearity on the dispersion relation and frequency band-gaps of a periodic Bernoulli–Euler beam performing bending oscillations. Two cases are considered: (i) large transverse deflections, where nonlinear (true) curvature, nonlinear material and nonlinear inertia owing to longitudinal motions of the beam are taken into account, and (ii) mid-plane stretching nonlinearity. A novel approach is employed, the method of varying amplitudes. As a result, the isolated as well as combined effects of the considered sources of nonlinearities are revealed. It is shown that nonlinear inertia has the most substantial impact on the dispersion relation of a non-uniform beam by removing all frequency band-gaps. Explanations of the revealed effects are suggested, and validated by experiments and numerical simulation. PMID:27118899

The shift of optical band gap in W-doped ZnO with oxygen pressure and doping level

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chu, J.; Chongqing Institute of Green and Intelligent Technology, Chinese Academy of Science, Chongqing 400714; Peng, X.Y.

2014-06-01

Highlights: • CVD–PLD co-deposition technique was used. • Better crystalline of the ZnO samples causes the redshift of the optical band gap. • Higher W concentration induces blueshift of the optical band gap. - Abstract: Tungsten-doped (W-doped) zinc oxide (ZnO) nanostructures were synthesized on quartz substrates by pulsed laser and hot filament chemical vapor co-deposition technique under different oxygen pressures and doping levels. We studied in detail the morphological, structural and optical properties of W-doped ZnO by SEM, XPS, Raman scattering, and optical transmission spectra. A close correlation among the oxygen pressure, morphology, W concentrations and the variation of bandmore » gaps were investigated. XPS and Raman measurements show that the sample grown under the oxygen pressure of 2.7 Pa has the maximum tungsten concentration and best crystalline structure, which induces the redshift of the optical band gap. The effect of W concentration on the change of morphology and shift of optical band gap was also studied for the samples grown under the fixed oxygen pressure of 2.7 Pa.« less

Graphene-based topological insulator with an intrinsic bulk band gap above room temperature.

PubMed

Kou, Liangzhi; Yan, Binghai; Hu, Feiming; Wu, Shu-Chun; Wehling, Tim O; Felser, Claudia; Chen, Changfeng; Frauenheim, Thomas

2013-01-01

Topological insulators (TIs) represent a new quantum state of matter characterized by robust gapless states inside the insulating bulk gap. The metallic edge states of a two-dimensional (2D) TI, known as the quantum spin Hall (QSH) effect, are immune to backscattering and carry fully spin-polarized dissipationless currents. However, existing 2D TIs realized in HgTe and InAs/GaSb suffer from small bulk gaps (<10 meV) well below room temperature, thus limiting their application in electronic and spintronic devices. Here, we report a new 2D TI comprising a graphene layer sandwiched between two Bi2Se3 slabs that exhibits a large intrinsic bulk band gap of 30-50 meV, making it viable for room-temperature applications. Distinct from previous strategies for enhancing the intrinsic spin-orbit coupling effect of the graphene lattice, the present graphene-based TI operates on a new mechanism of strong inversion between graphene Dirac bands and Bi2Se3 conduction bands. Strain engineering leads to effective control and substantial enhancement of the bulk gap. Recently reported synthesis of smooth graphene/Bi2Se3 interfaces demonstrates the feasibility of experimental realization of this new 2D TI structure, which holds great promise for nanoscale device applications.

How to realize a spin-dependent Seebeck diode effect in metallic zigzag γ-graphyne nanoribbons?

PubMed

Wu, Dan-Dan; Liu, Qing-Bo; Fu, Hua-Hua; Wu, Ruqian

2017-11-30

The spin-dependent Seebeck effect (SDSE) is one of the core topics of spin caloritronics. In the traditional device designs of spin-dependent Seebeck rectifiers and diodes, finite spin-dependent band gaps of materials are required to realize the on-off characteristic in thermal spin currents, and nearly zero charge current should be achieved to reduce energy dissipation. Here, we propose that two ferromagnetic zigzag γ-graphyne nanoribbons (ZγGNRs) without any spin-dependent band gaps around the Fermi level can not only exhibit the SDSE, but also display rectifier and diode effects in thermal spin currents characterized by threshold temperatures, which originates from the compensation effect occurring in spin-dependent transmissions but not from the spin-splitting band gaps in materials. The metallic characteristics of ZγGNRs bring about an advantage that the gate voltage is an effective route to adjust the symmetry of spin-splitting bands to obtain pure thermal spin currents. The results provide a new mechanism to realize spin-Seebeck rectifier and diode effects in 2D materials and expand material candidates towards spin-Seebeck device applications.

Relating the defect band gap and the density functional band gap

NASA Astrophysics Data System (ADS)

Schultz, Peter; Edwards, Arthur

2014-03-01

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

Electronic properties of III-nitride semiconductors: A first-principles investigation using the Tran-Blaha modified Becke-Johnson potential

DOE Office of Scientific and Technical Information (OSTI.GOV)

Araujo, Rafael B., E-mail: rafaelbna@gmail.com; Almeida, J. S. de, E-mail: jailton-almeida@hotmail.com; Ferreira da Silva, A.

In this work, we use density functional theory to investigate the influence of semilocal exchange and correlation effects on the electronic properties of III-nitride semiconductors considering zinc-blende and wurtzite crystal structures. We find that the inclusion of such effects through the use of the Tran-Blaha modified Becke-Johnson potential yields an excellent description of the electronic structures of these materials giving energy band gaps which are systematically larger than the ones obtained with standard functionals such as the generalized gradient approximation. The discrepancy between the experimental and theoretical band gaps is then significantly reduced with semilocal exchange and correlation effects. However,more » the effective masses are overestimated in the zinc-blende nitrides, but no systematic trend is found in the wurtzite compounds. New results for energy band gaps and effective masses of zinc-blende and wurtzite indium nitrides are presented.« less

Effects of ligand functionalization on the photocatalytic properties of titanium-based MOF: A density functional theory study

NASA Astrophysics Data System (ADS)

Li, Yi; Fu, Yuqing; Ni, Bilian; Ding, Kaining; Chen, Wenkai; Wu, Kechen; Huang, Xin; Zhang, Yongfan

2018-03-01

The first principle calculations have been performed to investigate the geometries, band structures and optical absorptions of a series of MIL-125 MOFs, in which the 1,4-benzenedicarboxylate (BDC) linkers are modified by different types and amounts of chemical groups, including NH2, OH, and NO2. Our results indicate that new energy bands will appear in the band gap of pristine MIL-125 after introducing new group into BDC linker, but the components of these band gap states and the valence band edge position are sensitive to the type of functional group as well as the corresponding amount. Especially, only the incorporation of amino group can obviously decrease the band gap of MIL-125, and the further reduction of the band gap can be observed if the amount of NH2 is increased. Although MIL-125 functionalized by NH2 group exhibits relatively weak or no activity for the photocatalytic O2 evolution by splitting water, such ligand modification can effectively improve the efficiency in H2 production because now the optical absorption in the visible light region is significantly enhanced. Furthermore, the adsorption of water molecule becomes more favorable after introducing of amino group, which is also beneficial for the water-splitting reaction. The present study can provide theoretical insights to design new photocatalysts based on MIL-125.

Quasiparticle band structure of rocksalt-CdO determined using maximally localized Wannier functions.

PubMed

Dixit, H; Lamoen, D; Partoens, B

2013-01-23

CdO in the rocksalt structure is an indirect band gap semiconductor. Thus, in order to determine its band gap one needs to calculate the complete band structure. However, in practice, the exact evaluation of the quasiparticle band structure for the large number of k-points which constitute the different symmetry lines in the Brillouin zone can be an extremely demanding task compared to the standard density functional theory (DFT) calculation. In this paper we report the full quasiparticle band structure of CdO using a plane-wave pseudopotential approach. In order to reduce the computational effort and time, we make use of maximally localized Wannier functions (MLWFs). The MLWFs offer a highly accurate method for interpolation of the DFT or GW band structure from a coarse k-point mesh in the irreducible Brillouin zone, resulting in a much reduced computational effort. The present paper discusses the technical details of the scheme along with the results obtained for the quasiparticle band gap and the electron effective mass.

Band-Gap and Band-Edge Engineering of Multicomponent Garnet Scintillators from First Principles

NASA Astrophysics Data System (ADS)

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

2015-11-01

Complex doping schemes in R3 Al5 O12 (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 Lu3 B5O12 where B is Al, Ga, In, As, and Sb, and R3Al5 O12 , 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. 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.

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

DOE PAGES

Yadav, Satyesh K.; Uberuaga, Blas P.; Nikl, Martin; ...

2015-11-24

Complex doping schemes in R 3Al 5O 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 minimummore » (CBM) or valence-band maximum (VBM). We consider two sets of compositions based on Lu 3B 5O 12 where B is Al, Ga, In, As, and Sb, and R 3Al 5O 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.« less

Band gaps and the possible effect on impact sensitivity for some nitro aromatic explosive materials

NASA Astrophysics Data System (ADS)

Zhang, Hong; Cheung, Frankie; Zhao, Feng; Cheng, Xin-Lu

The first principle density functional theory method SIESTA has been used to compute the band gap of several polynitroaromatic explosives, such as TATB, DATB, TNT, and picric acid. In these systems, the weakest bond is the one between an NO2 group and the aromatic ring. The bond dissociation energy (BDE) alone cannot predicate the relative sensitivity to impact of these four systems correctly. It was found that their relative impact sensitivity could be explained by considering the BDE and the band gap value of the crystal state together.

disorder effect on quantum transport properties of ultra thin Fe film

NASA Astrophysics Data System (ADS)

Zhang, Xiaotian; Nakamura, Kohji; Shindou, Ryuichi

2015-03-01

Ferromagnetic ultrathin films are experimentally known to often exhibit perpendicular magnetic anisotropy, when being placed on certain substrates. Based on reported ab-initio band calculations of free-standing Fe-monolayer and that on MgO substrate, we will introduce an effective tight-binding model, which capture a part of an electronic structure near Fermi level for both cases. We will show that the model supports electronic bands with non-zero Chern number and chiral edge modes which cross a direct band gap on the order of 50meV. Unluckily, however, the direct band gap is also masked by another dispersive bands which have non-zero Berry's curvature in the k-space. To demonstrate how disorder kills conducting characters of the latter bulk bands while leave intact those of the chiral edge modes, we will clarify behaviors of localization length and conductance in the effective model with on-site disorders.

The localized effect of the Bi level on the valence band in the dilute bismuth GaBixAs1-x alloy

NASA Astrophysics Data System (ADS)

Zhao, Chuan-Zhen; Zhu, Min-Min; Wang, Jun; Wang, Sha-Sha; Lu, Ke-Qing

2018-05-01

The research on the temperature dependence of the band gap energy of the dilute bismuth GaBixAs1-x alloy has been done. It is found that its temperature insensitiveness is due to the enhanced localized character of the valence band state and the small decrease of the temperature coefficient for the conduction band minimum (CBM). The enhanced localized character of the valence band state is the main factor. In order to describe the localized effect of the Bi levels on the valence band, the localized energy is introduced into the Varshni's equation. It is found that the effect of the localized Bi level on the valence band becomes strong with increasing Bi content. In addition, it is found that the pressure dependence of the band gap energy of GaBixAs1-x does not seem to be influenced by the localized Bi levels. It is due to two factors. One is that the pressure dependence of the band gap energy is mainly determined by the D CBM of GaBixAs1-x. The D CBM of GaBixAs1-x is not influenced by the localized Bi levels. The other is that the small variation of the pressure coefficient for the D valence band maximum (VBM) state of GaBixAs1-x can be cancelled by the variation of the pressure coefficient for the D CBM state of GaBixAs1-x.

A hybrid phononic crystal for roof application.

PubMed

Wan, Qingmian; Shao, Rong

2017-11-01

Phononic crystal is a type of acoustic material, and the study of phononic crystals has attracted great attention from national research institutions. Meanwhile, noise reduction in the low-frequency range has always encountered difficulties and troubles in the engineering field. In order to obtain a unique and effective low-frequency noise reduction method, in this paper a low frequency noise attenuation system based on phononic crystal structure is proposed and demonstrated. The finite element simulation of the band gap is consistent with the final test results. The effects of structure parameters on the band gaps were studied by changing the structure parameters and the band gaps can be controlled by suitably tuning structure parameters. The structure and results provide a good support for phononic crystal structures engineering application.

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.

Pressure effects on band structures in dense lithium

NASA Astrophysics Data System (ADS)

Goto, Naoyuki; Nagara, Hitose

2012-07-01

We studied the change of the band structures in some structures of Li predicted at high pressures, using GGA and GW calculations. The width of the 1s band coming from the 1s electron of Li shows broadening by the pressurization, which is the normal behavior of bands at high pressure. The width of the band just below the Fermi level decreases by the pressurization, which is an opposite behavior to the normal bands. The character of this narrowing band is mostly p-like with a little s-like portion. The band gaps in some structures are really observed even by the GGA calculations. The gaps by the GW calculations increase to about 1.5 times the GGA values. Generally the one-shot GW calculation (diagonal only calculations) gives more reliable values than the GGA, but it may fail to predict band gaps for the case where band dispersion shows complex crossing near the Fermi level. There remains some structures for which GW calculations with off-diagonal elements taken into account are needed to identify the phase to be metallic or semiconducting.

Effect of eddy current damping on phononic band gaps generated by locally resonant periodic structures

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.

Effects of High-Pressure High-Temperature Sintering on the Band Gap and Thermoelectric Properties of PbSe

NASA Astrophysics Data System (ADS)

Chen, Bo; Li, Yi; Sun, Zhen-Ya

2018-06-01

In this study, PbSe bulk samples were prepared by a high-pressure high-temperature (HPHT) sintering technique, and the phase compositions, band gaps and thermoelectric properties of the samples were systematically investigated. The sintering pressure exerts a significant influence on the preferential orientation, band gap and thermoelectric properties of PbSe. With increasing pressure, the preferential orientation decreases, mainly due to the decreased crystallinity, while the band gap first decreases and then increases. The electrical conductivity and power factor decrease gradually with increasing pressure, mainly attributed to the decreased carrier concentration and mobility. Consequently, the sample prepared by 2 GPa shows the highest thermoelectric figure-of-merit, ZT, of 0.55 at ˜ 475 K. The ZT of the HPHT-sintered PbSe could be further improved by properly doping or optimizing the HPHT parameters. This study further demonstrates that the sintering pressure could be another degree of freedom to manipulate the band structure and thermoelectric properties of materials.

Complete band gaps in a polyvinyl chloride (PVC) phononic plate with cross-like holes: numerical design and experimental verification.

PubMed

Miniaci, Marco; Marzani, Alessandro; Testoni, Nicola; De Marchi, Luca

2015-02-01

In this work the existence of band gaps in a phononic polyvinyl chloride (PVC) plate with a square lattice of cross-like holes is numerically and experimentally investigated. First, a parametric analysis is carried out to find plate thickness and cross-like holes dimensions capable to nucleate complete band gaps. In this analysis the band structures of the unitary cell in the first Brillouin zone are computed by exploiting the Bloch-Floquet theorem. Next, time transient finite element analyses are performed to highlight the shielding effect of a finite dimension phononic region, formed by unitary cells arranged into four concentric square rings, on the propagation of guided waves. Finally, ultrasonic experimental tests in pitch-catch configuration across the phononic region, machined on a PVC plate, are executed and analyzed. Very good agreement between numerical and experimental results are found confirming the existence of the predicted band gaps. Copyright © 2014 Elsevier B.V. All rights reserved.

Engineering of band gap states of amorphous SiZnSnO semiconductor as a function of Si doping concentration.

PubMed

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.

Engineering of band gap states of amorphous SiZnSnO semiconductor as a function of Si doping concentration

PubMed Central

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

Influence of defects on the absorption edge of InN thin films: The band gap value

NASA Astrophysics Data System (ADS)

Thakur, J. S.; Danylyuk, Y. V.; Haddad, D.; Naik, V. M.; Naik, R.; Auner, G. W.

2007-07-01

We investigate the optical-absorption spectra of InN thin films whose electron density varies from ˜1017tõ1021cm-3 . The low-density films are grown by molecular-beam-epitaxy deposition while highly degenerate films are grown by plasma-source molecular-beam epitaxy. The optical-absorption edge is found to increase from 0.61to1.90eV as the carrier density of the films is increased from low to high density. Since films are polycrystalline and contain various types of defects, we discuss the band gap values by studying the influence of electron degeneracy, electron-electron, electron-ionized impurities, and electron-LO-phonon interaction self-energies on the spectral absorption coefficients of these films. The quasiparticle self-energies of the valence and conduction bands are calculated using dielectric screening within the random-phase approximation. Using one-particle Green’s function analysis, we self-consistently determine the chemical potential for films by coupling equations for the chemical potential and the single-particle scattering rate calculated within the effective-mass approximation for the electron scatterings from ionized impurities and LO phonons. By subtracting the influence of self-energies and chemical potential from the optical-absorption edge energy, we estimate the intrinsic band gap values for the films. We also determine the variations in the calculated band gap values due to the variations in the electron effective mass and static dielectric constant. For the lowest-density film, the estimated band gap energy is ˜0.59eV , while for the highest-density film, it varies from ˜0.60tõ0.68eV depending on the values of electron effective mass and dielectric constant.

Two-dimensional topological insulators with tunable band gaps: Single-layer HgTe and HgSe

DOE PAGES

Li, Jin; He, Chaoyu; Meng, Lijun; ...

2015-09-14

Here, we report that two-dimensional (2D) topological insulators (TIs) with large band gaps are of great importance for the future applications of quantum spin Hall (QSH) effect. Employing ab initio electronic calculations we propose a novel type of 2D topological insulators, the monolayer (ML) low-buckled (LB) mercury telluride (HgTe) and mercury selenide (HgSe), with tunable band gap. We demonstrate that LB HgTe (HgSe) monolayers undergo a trivial insulator to topological insulator transition under in-plane tensile strain of 2.6% (3.1%) due to the combination of the strain and the spin orbital coupling (SOC) effects. Furthermore, the band gaps can be tunedmore » up to large values (0.2 eV for HgTe and 0.05 eV for HgSe) by tensile strain, which far exceed those of current experimentally realized 2D quantum spin Hall insulators. Our results suggest a new type of material suitable for practical applications of 2D TI at room-temperature.« less

Thermally induced effect on sub-band gap absorption in Ag doped CdSe thin films

NASA Astrophysics Data System (ADS)

Kaur, Jagdish; Sharma, Kriti; Bharti, Shivani; Tripathi, S. K.

2015-05-01

Thin films of Ag doped CdSe have been prepared by thermal evaporation using inert gas condensation (IGC) method taking Argon as inert gas. The prepared thin films are annealed at 363 K for one hour. The sub-band gap absorption spectra in the as deposited and annealed thin films have been studied using constant photocurrent method (CPM). The absorption coefficient in the sub-band gap region is described by an Urbach tail in both as deposited and annealed thin films. The value of Urbach energy and number density of trap states have been calculated from the absorption coefficient in the sub-band gap region which have been found to increase after annealing treatment indicating increase in disorderness in the lattice. The energy distribution of the occupied density of states below Fermi level has also been studied using derivative procedure of absorption coefficient.

Fabrication of wide-band-gap Mg{sub x}Zn{sub 1-x}O quasi-ternary alloys by molecular-beam epitaxy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tanaka, Hiroshi; Fujita, Shigeo; Fujita, Shizuo

2005-05-09

A series of wurtzite MgZnO quasi-ternary alloys, which consist of wurtzite MgO/ZnO superlattices, were grown by molecular-beam epitaxy on sapphire substrates. By changing the thicknesses of ZnO layers and/or of MgO layers of the superlattice, the band-gap energy was artificially tuned from 3.30 to 4.65 eV. The highest band gap, consequently realized by the quasi-ternary alloy, was larger than that of the single MgZnO layer, we have ever reported, keeping the wurtzite structure. The band gap of quasi-ternary alloys was well analyzed by the Kronig-Penny model supposing the effective masses of wurtzite MgO as 0.30m{sub 0} and (1-2)m{sub 0} formore » electrons and holes, respectively.« less

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sutherland, Kevin Jerome

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-electronicmore » 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.« less

Quasiparticle and optical properties of strained stanene and stanane.

PubMed

Lu, Pengfei; Wu, Liyuan; Yang, Chuanghua; Liang, Dan; Quhe, Ruge; Guan, Pengfei; Wang, Shumin

2017-06-20

Quasiparticle band structures and optical properties of two dimensional stanene and stanane (fully hydrogenated stanene) are studied by the GW and GW plus Bethe-Salpeter equation (GW-BSE) approaches, with inclusion of the spin-orbit coupling (SOC). The SOC effect is significant for the electronic and optical properties in both stanene and stanane, compared with their group IV-enes and IV-anes counterparts. Stanene is a semiconductor with a quasiparticle band gap of 0.10 eV. Stanane has a sizable band gap of 1.63 eV and strongly binding exciton with binding energy of 0.10 eV. Under strain, the quasiparticle band gap and optical spectrum of both stanene and stanane are tunable.

Visible light photoreduction of CO.sub.2 using heterostructured catalysts

DOEpatents

Matranga, Christopher; Thompson, Robert L; Wang, Congjun

2015-03-24

The method provides for use of sensitized photocatalyst for the photocatalytic reduction of CO.sub.2 under visible light illumination. The photosensitized catalyst is comprised of a wide band gap semiconductor material, a transition metal co-catalyst, and a semiconductor sensitizer. The semiconductor sensitizer is photoexcited by visible light and forms a Type II band alignment with the wide band gap semiconductor material. The wide band gap semiconductor material and the semiconductor sensitizer may be a plurality of particles, and the particle diameters may be selected to accomplish desired band widths and optimize charge injection under visible light illumination by utilizing quantum size effects. In a particular embodiment, CO.sub.2 is reduced under visible light illumination using a CdSe/Pt/TiO2 sensitized photocatalyst with H.sub.2O as a hydrogen source.

Stability of fractional Chern insulators in the effective continuum limit of Harper-Hofstadter bands with Chern number |C |>1

NASA Astrophysics Data System (ADS)

Andrews, Bartholomew; Möller, Gunnar

2018-01-01

We study the stability of composite fermion fractional quantum Hall states in Harper-Hofstadter bands with Chern number |C |>1 . From composite fermion theory, states are predicted to be found at filling factors ν =r /(k r |C |+1 ),r ∈Z , with k =1 for bosons and k =2 for fermions. Here, we closely analyze these series in both cases, with contact interactions for bosons and nearest-neighbor interactions for (spinless) fermions. In particular, we analyze how the many-body gap scales as the bands are tuned to the effective continuum limit of Chern number |C | bands, realized near flux density nϕ=1 /|C | . Near these points, the Hofstadter model requires large magnetic unit cells that yield bands with perfectly flat dispersion and Berry curvature. We exploit the known scaling of energies in the effective continuum limit in order to maintain a fixed square aspect ratio in finite-size calculations. Based on exact diagonalization calculations of the band-projected Hamiltonian for these lattice geometries, we show that for both bosons and fermions, the vast majority of finite-size spectra yield the ground-state degeneracy predicted by composite fermion theory. For the chosen interactions, we confirm that states with filling factor ν =1 /(k |C |+1 ) are the most robust and yield a clear gap in the thermodynamic limit. For bosons with contact interactions in |C |=2 and |C |=3 bands, our data for the composite fermion states are compatible with a finite gap in the thermodynamic limit. We also report new evidence for gapped incompressible states stabilized for fermions with nearest-neighbor interactions in |C |>1 bands. For cases with a clear gap, we confirm that the thermodynamic limit commutes with the effective continuum limit within finite-size error bounds. We analyze the nature of the correlation functions for the Abelian composite fermion states and find that the correlation functions for |C |>1 states are smooth functions for positions separated by |C | sites along both axes, giving rise to |C| 2 sheets; some of which can be related by inversion symmetry. We also comment on two cases which are associated with a bosonic integer quantum Hall effect (BIQHE): For ν =2 in |C |=1 bands, we find a strong competing state with a higher ground-state degeneracy, so no clear BIQHE is found in the band-projected Hofstadter model; for ν =1 in |C |=2 bands, we present additional data confirming the existence of a BIQHE state.

Direct Band Gap Wurtzite Gallium Phosphide Nanowires

PubMed Central

2013-01-01

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

Change in optimum genetic algorithm solution with changing band discontinuities and band widths of electrically conducting copolymers

NASA Astrophysics Data System (ADS)

Kaur, Avneet; Bakhshi, A. K.

2010-04-01

The interest in copolymers stems from the fact that they present interesting electronic and optical properties leading to a variety of technological applications. In order to get a suitable copolymer for a specific application, genetic algorithm (GA) along with negative factor counting (NFC) method has recently been used. In this paper, we study the effect of change in the ratio of conduction band discontinuity to valence band discontinuity (Δ Ec/Δ Ev) on the optimum solution obtained from GA for model binary copolymers. The effect of varying bandwidths on the optimum GA solution is also investigated. The obtained results show that the optimum solution changes with varying parameters like band discontinuity and band width of constituent homopolymers. As the ratio Δ Ec/Δ Ev increases, band gap of optimum solution decreases. With increasing band widths of constituent homopolymers, the optimum solution tends to be dependent on the component with higher band gap.

Strain tuning of electronic properties of various dimension elemental tellurium with broken screw symmetry

NASA Astrophysics Data System (ADS)

Xue, Xiong-Xiong; Feng, Ye-Xin; Liao, Lei; Chen, Qin-Jun; Wang, Dan; Tang, Li-Ming; Chen, Keqiu

2018-03-01

We present a systematical study of atomic structures and electronic properties of various dimension tellurium (Te) with broken intrinsical screw symmetry by applying reasonable strain. It is demonstrated that (i) bulk trigonal Te has degenerate Weyl nodes around the H point near the Fermi energy, and this degeneracy will be broken by introducing the selenium (Se) atom through creating the inner unsymmetrical strain, instead of external shear strain. (ii) 2D structures of tetragonal Te (t-Te) and 1T-MoS2-like Te (1T-Te) show direct and indirect band gap, respectively. Under the uniform biaxial compressive (BC) strain, monolayer of t-Te shows the direct-to-indirect band gap transition, while 1T-Te monolayer has a band gap transition firstly from indirect to direct and then from direct to indirect. Their effective masses of hole and electron can be effectively tuned by BC strain. (iii) One-dimensional (1D) structures of single helix, triangular Te and hexagonal Te nanowires display the obvious quantum confinement effect on the band structure and different sensitivity to the effect of uniaxial compressive strain.

Determination of shift in energy of band edges and band gap of ZnSe spherical quantum dot

NASA Astrophysics Data System (ADS)

Siboh, Dutem; Kalita, Pradip Kumar; Sarma, Jayanta Kumar; Nath, Nayan Mani

2018-04-01

We have determined the quantum confinement induced shifts in energy of band edges and band gap with respect to size of ZnSe spherical quantum dot employing an effective confinement potential model developed in our earlier communication "arXiv:1705.10343". We have also performed phenomenological analysis of our theoretical results in comparison with available experimental data and observe a very good agreement in this regard. Phenomenological success achieved in this regard confirms validity of the confining potential model as well as signifies the capability and applicability of the ansatz for the effective confining potential to have reasonable information in the study of real nano-structured spherical systems.

Creation of quasi-Dirac points in the Floquet band structure of bilayer graphene.

PubMed

Cheung, W M; Chan, K S

2017-06-01

We study the Floquet quasi-energy band structure of bilayer graphene when it is illuminated by two laser lights with frequencies [Formula: see text] and [Formula: see text] using Floquet theory. We focus on the dynamical gap formed by the conduction band with Floquet index  =  -1 and the valence band with Floquet index  =  +1 to understand how Dirac points can be formed. It is found that the dynamical gap does not have rotation symmetry in the momentum space, and quasi-Dirac points, where the conduction and valence bands almost touch, can be created when the dynamical gap closes along some directions with suitably chosen radiation parameters. We derive analytical expressions for the direction dependence of the dynamical gaps using Lowdin perturbation theory to gain a better understanding of the formation of quasi-Dirac points. When both radiations are circularly polarized, the gap can be exactly zero along some directions, when only the first and second order perturbations are considered. Higher order perturbations can open a very small gap in this case. When both radiations are linearly polarized, the gap can be exactly zero up to the fourth order perturbation and more than one quasi-Dirac point is formed. We also study the electron velocity around a dynamical gap and show that the magnitude of the velocity drops to values close to zero when the k vector is near to the gap minimum. The direction of the velocity also changes around the gap minimum, and when the gap is larger in value the change in the velocity direction is more gradual. The warping effect does not affect the formation of a Dirac point along the k x axis, while it prevents its formation when there is phase shift between the two radiations.

First-principles studies of a photovoltaic material based on silicon heavily codoped with sulfur and nitrogen

NASA Astrophysics Data System (ADS)

Dong, Xiao; Wang, Yongyong; Song, Xiaohui; Yang, Feng

2018-03-01

In silicon co-hyperdoped with nitrogen and sulfur, dopant atoms tend to form dimers in the near-equilibrium process. The dimer that contains substitutional N and S atoms has the lowest formation energy and can form an impurity band that overlaps with the conduction band (CB). When separating the two atoms far apart from each other, the impurity band is clearly isolated from the CB and becomes an intermediate band (IB). The sub-band-gap absorption decreases with the decrease in the substitutional atom distance. The sub-band-gap absorption of the material is the combined effect of the configurations with different N-S distances.

The Electronic Properties of O-Doped Pure and Sulfur Vacancy-Defect Monolayer WS₂: A First-Principles Study.

PubMed

Wang, Weidong; Bai, Liwen; Yang, Chenguang; Fan, Kangqi; Xie, Yong; Li, Minglin

2018-01-31

Based on the density functional theory (DFT), the electronic properties of O-doped pure and sulfur vacancy-defect monolayer WS₂ are investigated by using the first-principles method. For the O-doped pure monolayer WS₂, four sizes (2 × 2 × 1, 3 × 3 × 1, 4 × 4 × 1 and 5 × 5 × 1) of supercell are discussed to probe the effects of O doping concentration on the electronic structure. For the 2 × 2 × 1 supercell with 12.5% O doping concentration, the band gap of O-doped pure WS₂ is reduced by 8.9% displaying an indirect band gap. The band gaps in 3 × 3 × 1 and 4 × 4 × 1 supercells are both opened to some extent, respectively, for 5.55% and 3.13% O doping concentrations, while the band gap in 5 × 5 × 1 supercell with 2.0% O doping concentration is quite close to that of the pure monolayer WS₂. Then, two typical point defects, including sulfur single-vacancy (V S ) and sulfur divacancy (V 2S ), are introduced to probe the influences of O doping on the electronic properties of WS₂ monolayers. The observations from DFT calculations show that O doping can broaden the band gap of monolayer WS₂ with V S defect to a certain degree, but weaken the band gap of monolayer WS₂ with V 2S defect. Doping O element into either pure or sulfur vacancy-defect monolayer WS₂ cannot change their band gaps significantly, however, it still can be regarded as a potential method to slightly tune the electronic properties of monolayer WS₂.

Special purpose modes in photonic band gap fibers

DOEpatents

Spencer, James; Noble, Robert; Campbell, Sara

2013-04-02

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

A new approach to high-efficiency multi-band-gap solar cells

DOE Office of Scientific and Technical Information (OSTI.GOV)

Barnham, K.W.J.; Duggan, G.

1990-04-01

The advantages of using multi-quantum-well or superlattice systems as the absorbers in concentrator solar cells are discussed. By adjusting the quantum-well width, an effective band-gap variation that covers the high-efficiency region of the solar spectrum can be obtained. Higher efficiencies should result from the ability to optimize separately current and voltage generating factors. Suitable structures to ensure good carrier separation and collection and to obtain higher open-circuit voltages are presented using the (AlGa)As/GaAs/(InGa)As system. Efficiencies above existing single-band-gap limits should be achievable, with upper limits in excess of 40%.

High-Pressure Study of Perovskite-Like Organometal Halide: Band-Gap Narrowing and Structural Evolution of [NH 3 -(CH 2 ) 4 -NH 3 ]CuCl 4

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Qian; Li, Shourui; Wang, Kai

Searching for nontoxic and stable perovskite-like alternatives to lead-based halide perovskites for photovoltaic application is one urgent issue in photoelectricity science. Such exploration inevitably requires an effective method to accurately control both the crystalline and electronic structures. This work applies high pressure to narrow the band gap of perovskite-like organometal halide, [NH 3-(CH 2) 4-NH 3]CuCl 4 (DABCuCl4), through the crystalline-structure tuning. The band gap keeps decreasing below ~12 GPa, involving the shrinkage and distortion of CuCl 4 2–. Inorganic distortion determines both band-gap narrowing and phase transition between 6.4 and 10.5 GPa, and organic chains function as the springmore » cushion, evidenced by the structural transition at ~0.8 GPa. The supporting function of organic chains protects DABCuCl 4 from phase transition and amorphization, which also contributes to the sustaining band-gap narrowing. This work combines crystal structure and macroscopic property together and offers new strategies for the further design and synthesis of hybrid perovskite-like alternatives.« less

Modeling direct interband tunneling. II. Lower-dimensional structures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pan, Andrew, E-mail: pandrew@ucla.edu; Chui, Chi On; California NanoSystems Institute, University of California, Los Angeles, Los Angeles, California 90095

We investigate the applicability of the two-band Hamiltonian and the widely used Kane analytical formula to interband tunneling along unconfined directions in nanostructures. Through comparisons with k·p and tight-binding calculations and quantum transport simulations, we find that the primary correction is the change in effective band gap. For both constant fields and realistic tunnel field-effect transistors, dimensionally consistent band gap scaling of the Kane formula allows analytical and numerical device simulations to approximate non-equilibrium Green's function current characteristics without arbitrary fitting. This allows efficient first-order calibration of semiclassical models for interband tunneling in nanodevices.

Sub-band gap photo-enhanced secondary electron emission from high-purity single-crystal chemical-vapor-deposited diamond

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yater, J. E., E-mail: joan.yater@nrl.navy.mil; Shaw, J. L.; Pate, B. B.

2016-02-07

Secondary-electron-emission (SEE) current measured from high-purity, single-crystal (100) chemical-vapor-deposited diamond is found to increase when sub-band gap (3.06 eV) photons are incident on the hydrogenated surface. Although the light does not produce photoemission directly, the SEE current increases by more than a factor of 2 before saturating with increasing laser power. In energy distribution curves (EDCs), the emission peak shows a corresponding increase in intensity with increasing laser power. However, the emission-onset energy in the EDCs remains constant, indicating that the bands are pinned at the surface. On the other hand, changes are observed on the high-energy side of the distributionmore » as the laser power increases, with a well-defined shoulder becoming more pronounced. From an analysis of this feature in the EDCs, it is deduced that upward band bending is present in the near-surface region during the SEE measurements and this band bending suppresses the SEE yield. However, sub-band gap photon illumination reduces the band bending and thereby increases the SEE current. Because the bands are pinned at the surface, we conclude that the changes in the band levels occur below the surface in the electron transport region. Sample heating produces similar effects as observed with sub-band gap photon illumination, namely, an increase in SEE current and a reduction in band bending. However, the upward band bending is not fully removed by either increasing laser power or temperature, and a minimum band bending of ∼0.8 eV is established in both cases. The sub-band gap photo-excitation mechanism is under further investigation, although it appears likely at present that defect or gap states play a role in the photo-enhanced SEE process. In the meantime, the study demonstrates the ability of visible light to modify the electronic properties of diamond and enhance the emission capabilities, which may have potential impact for diamond-based vacuum electron sources, particle detectors, and other electronic devices.« less

Zero-n gap in one dimensional photonic crystal

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chobey, Mahesh K., E-mail: mahesh01chobey@gmail.com; Suthar, B.

2016-05-06

We study a one-dimensional (1-D) photonic crystal composed of Double Positive (DPS) and Double Negative (DNG) material. This structure shows omnidirectional photonic bandgap, which is insensitive with angle of incidence and polarization. To study the effect of structural parameters on the photonic band structure, we have calculated photonic band gap at various thicknesses of DPS and DNG.

Effects of interlayer Sn-Sn lone pair interaction on the band gap of bulk and nanosheet SnO

NASA Astrophysics Data System (ADS)

Umezawa, Naoto; Zhou, Wei

2015-03-01

Effects of interlayer lone-pair interactions on the electronic structure of SnO are firstly explored by the density-functional theory. Our comprehensive study reveals that the band gap of SnO opens as increase in the interlayer Sn-Sn distance. The effect is rationalized by the character of band edges which consists of bonding and anti-bonding states from interlayer lone pair interactions. The band edges for several nanosheets and strained double-layer SnO are estimated. We conclude that the double-layer SnO is a promising material for visible-light driven photocatalyst for hydrogen evolution. This work is supported by the Japan Science and Technology Agency (JST) Precursory Research for Embryonic Science and Technology (PRESTO) program.

Effects of uniaxial strain on electron effective mass and tunneling capability of direct gap Ge{sub 1−x}Sn{sub x} alloys

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Lei; Liang, Renrong, E-mail: liangrr@tsinghua.edu.cn; Wang, Jing

2016-01-15

Direct gap Ge{sub 1−x}Sn{sub x} alloys under [100] and [110] uniaxial strain are comprehensively investigated by theoretical calculations using the nonlocal empirical pseudopotential method (EPM). It is shown that [100] uniaxial tensile strain aids indirect-to-direct gap transition in Ge{sub 1−x}Sn{sub x} alloys. The Γ electron effective mass along the optimal direction under [110] uniaxial strain is smaller than those under [100] uniaxial strain and (001) biaxial strain. Additionally, the direct tunneling gap is smallest along the strain-perpendicular direction under [110] uniaxial tensile strain, resulting in a maximum direct band-to-band tunneling generation rate. An optimal [110] uniaxial tensile strain is favorablemore » for high-performance direct gap Ge{sub 1−x}Sn{sub x} electronic devices.« less

Electronic structure and magnetic properties of zigzag blue phosphorene nanoribbons

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hu, Tao; Hong, Jisang, E-mail: hongj@pknu.ac.kr

2015-08-07

We investigated the electronic structure and magnetism of zigzag blue phosphorene nanoribbons (ZBPNRs) using first principles density functional theory calculations by changing the widths of ZBPNRs from 1.5 to 5 nm. In addition, the effect of H and O passivation was explored as well. The ZBPNRs displayed intra-edge antiferromagnetic ground state with a semiconducting band gap of ∼0.35 eV; and this was insensitive to the edge structure relaxation effect. However, the edge magnetism of ZBPNRs disappeared with H-passivation. Moreover, the band gap of H-passivated ZBPNRs was greatly enhanced because the calculated band gap was ∼1.77 eV, and this was almost the same asmore » that of two-dimensional blue phosphorene layer. For O-passivated ZBPNRs, we also found an intra-edge antiferromagnetic state. Besides, both unpassivated and O-passivated ZBPNRs preserved almost the same band gap. We predict that the electronic band structure and magnetic properties can be controlled by means of passivation. Moreover, the edge magnetism can be also modulated by the strain. Nonetheless, the intrinsic physical properties are size independent. This feature can be an advantage for device applications because it may not be necessary to precisely control the width of the nanoribbon.« less

Ultrafast band-gap oscillations in iron pyrite

DOE Office of Scientific and Technical Information (OSTI.GOV)

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-consistentmore » 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.« less

Effects of Doping Ratio of Cobalt and Iron on the Structure and Optical Properties of Bi3.25La0.75Fe(x)Co(1-x)Ti2O12 (X = 0, 0.25, 0.5, 0.75, 1).

PubMed

Song, Myoung Geun; Han, Jun Young; Bark, Chung Wung

2015-10-01

The wide band gap of complex oxides is one of the major obstacles limiting their use in photovoltaic cells. To identify an effective route for tailoring the band gap of complex oxides, this study examined the effects of cobalt and iron doping on lanthanum-modified Bi4Ti3O2-based oxides synthesized using a solid reaction. The structural and optical properties were analyzed by X-ray diffraction and ultraviolet-visible absorption spectroscopy. As a result, the optimal iron to cobalt doping ratio in bismuth titanate powder resulted in an ~1.8 eV decrease in the optical band gap. This new route to reduce the optical bandgap can be adapted to the synthesis of other complex oxides.

Electronic and spin structure of the wide-band-gap topological insulator: Nearly stoichiometric Bi2Te2S

NASA Astrophysics Data System (ADS)

Annese, E.; Okuda, T.; Schwier, E. F.; Iwasawa, H.; Shimada, K.; Natamane, M.; Taniguchi, M.; Rusinov, I. P.; Eremeev, S. V.; Kokh, K. A.; Golyashov, V. A.; Tereshchenko, O. E.; Chulkov, E. V.; Kimura, A.

2018-05-01

We have grown the phase-homogeneous ternary compound with composition Bi2Te1.85S1.15 very close to the stoichiometric Bi2Te2S . The measurements performed with spin- and angle-resolved photoelectron spectroscopy as well as density functional theory and G W calculations revealed a wide-band-gap three-dimensional topological insulator phase. The surface electronic spectrum is characterized by the topological surface state (TSS) with Dirac point located above the valence band and Fermi level lying in the band gap. TSS band dispersion and constant energy contour manifest a weak warping effect near the Fermi level along with in-plane and out-of-plane spin polarization along the Γ ¯-K ¯ line. We identified four additional states at deeper binding energies with high in-plane spin polarization.

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.

Low-frequency band gap of locally resonant phononic crystals with a dual-base plate.

PubMed

Zuo, Shuguang; Huang, Haidong; Wu, Xudong; Zhang, Minghai; Ni, Tianxin

2018-03-01

To achieve a wider band gap and a lower cut-on frequency, a locally resonant phononic crystal (LRPC) with a dual-base plate is investigated in this paper. Compared with the LRPC with a single plate, the band structure of the LRPC with a dual-base plate is calculated using the method of plane wave expansion and verified by the finite element method. According to the analysis of the band curves of the LRPC with a dual-base plate, the mechanisms are explained. Next, the influences of the thickness of the plates, the stiffness of the springs, the mass of resonators, and the lattice constant are also investigated. The results show that the structural asymmetry between the upper and the lower plate is conducive to reducing the cut-on frequency and broadening the band gap effectively. The results indicate a different approach for the application of LRPC in vibration and noise control.

Electron Localization States in Asymmetric Shape Carbon Nanotubes Caused by Hydrogen Adsorption

NASA Astrophysics Data System (ADS)

Pan, L. J.; Chen, W. G.

2017-12-01

In this paper, we presented pseudopotential-based density functional theory studies on energy, structure, energy band structure of hydrogenated single-walled carbon nanotube. The stability of the configuration mainly depends on hydrogen coverage. According to the adsorption energies, the stability deteriorates with the increase of the hydrogen adsorption. The cross section of configurations become various shapes such as “beetle” or “lip” appearance without the balanced effects of hydrogen atoms. We also explored the energy band structures of configurations in three typical adsorption patterns, showing that the disparate trends of energy band gap as the hydrogen atoms concentrate. For C32H24, the band gap may reach the large value of 2.79 eV for the adsorption pattern A configuration and reduce to be zero for the adsorption pattern C case, the values of band gap for pattern A configurations decrease, which is opposite of the pattern B configurations as the adsorption hydrogen becomes more disperse. It is deduced that the hydrogen adsorption has significant effect on the electrical properties of the carbon nanotube.

Determination of the band parameters of bulk 2H-MX2 (M = Mo, W; X = S, Se) by angle-resolved photoemission spectroscopy

PubMed Central

Kim, Beom Seo; Rhim, Jun-Won; Kim, Beomyoung; Kim, Changyoung; Park, Seung Ryong

2016-01-01

Monolayer MX2 (M = Mo, W; X = S, Se) has recently been drawn much attention due to their application possibility as well as the novel valley physics. On the other hand, it is also important to understand the electronic structures of bulk MX2 for material applications since it is very challenging to grow large size uniform and sustainable monolayer MX2. We performed angle-resolved photoemission spectroscopy and tight binding calculations to investigate the electronic structures of bulk 2H-MX2. We could extract all the important electronic band parameters for bulk 2H-MX2, including the band gap, direct band gap size at K (-K) point and spin splitting size. Upon comparing the parameters for bulk 2H-MX2 (our work) with mono- and multi-layer MX2 (published), we found that stacked layers, substrates for thin films, and carrier concentration significantly affect the parameters, especially the band gap size. The origin of such effect is discussed in terms of the screening effect. PMID:27805019

Narrow band gap amorphous silicon semiconductors

DOEpatents

Madan, A.; Mahan, A.H.

1985-01-10

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

Tuning the Energy Gap of SiCH3 Nanomaterials Under Elastic Strain

NASA Astrophysics Data System (ADS)

Ma, Shengqian; Li, Feng; Geng, Jiguo; Zhu, Mei; Li, Suyan; Han, Juguang

2018-05-01

SiCH3 nanomaterials have been studied using the density functional theory. When the nanosheets and nanoribbons (armchair and zigzag) are introduced, their energy gap is modulated under elastic strain and width. The results show that the band gap of SiCH3 nanomaterials can be easily tuned using elastic strains and widths. Surprisingly, the band gap can be modulated along two directions, namely, compressing and stretching. The band gap decreases when increasing stretching strain or decreasing compressing strain. In addition, the band gap decreases when increasing the nanoribbon width. For energy gap engineering, the band gap can be tuned by strains and widths. Therefore, the SiCH3 nanomaterials play important roles in potential applications for strain sensors, electronics, and optical electronics.

A first-principles study of impurity effects on monolayer MoS2: bandgap dominated by donor impurities

NASA Astrophysics Data System (ADS)

Zhang, Hua; Zhou, Wenzhe; Yang, Zhixiong; Wu, Shoujian; Ouyang, Fangping; Xu, Hui

2017-12-01

Based on the first principles calculation, the electrical properties and optical properties of monolayer molybdenum disulfide (MoS2) substitutionally doped by the VB and VIIB transition metal atoms (V, Nb, Ta, Mn, Tc, Re) were investigated. It is found that n-type doping or p-type doping tunes the Fermi level into the conduction band or the valence band respectively, leading to the degenerate semiconductor, while the compensatorily doped systems where the number of valence electrons is not alerted remain direct band gap ranging from 0.958 eV to 1.414 eV. According to the analysis on densities of states, the LUMO orbitals of donor impurities play the crucial role in band gap tuning. Hence, the band gap and optical properties of doped MoS2 are dominated by the species of the donor. Due to the reduction of the band gap, doped MoS2 have a lower threshold energy of photon absorption and an enhanced absorption in near infrared region. These results provide a significant guidance for the design of new 2D optoelectronic materials based on transition metal disulfide.

The tight binding model study of the role of band filling on the charge gap in graphene-on-substrate in paramagnetic state

NASA Astrophysics Data System (ADS)

Panda, Rudrashish; Sahu, Sivabrata; Rout, G. C.

2017-05-01

We communicate here a tight binding theoretical model study of the band filling effect on the charge gap in graphene-on-substrate. The Hamiltonian consists of nearest neighbor electron hopping and substrate induced gap. Besides this the Coulomb interaction is considered here within mean-field approximation in the paramagnetic limit. The electron occupancies at two sublattices are calculated by Green's function technique and are solved self consistently. Finally the charge gap i.e. Δ ¯=U [ < na > -< nb > ] is calculated and computed numerically. The results are reported.

Band Gap Engineering of Titania Systems Purposed for Photocatalytic Activity

NASA Astrophysics Data System (ADS)

Thurston, Cameron

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

Effects of surface condition on the work function and valence-band position of ZnSnN2

NASA Astrophysics Data System (ADS)

Shing, Amanda M.; Tolstova, Yulia; Lewis, Nathan S.; Atwater, Harry A.

2017-12-01

ZnSnN2 is an emerging wide band gap earth-abundant semiconductor with potential applications in photonic devices such as solar cells, LEDs, and optical sensors. We report the characterization by ultraviolet photoelectron spectroscopy and X-ray photoelectron spectroscopy of reactively radio-frequency sputtered II-IV-nitride ZnSnN2 thin films. For samples transferred in high vacuum, the ZnSnN2 surface work function was 4.0 ± 0.1 eV below the vacuum level, with a valence-band onset of 1.2 ± 0.1 eV below the Fermi level. The resulting band diagram indicates that the degenerate bulk Fermi level position in ZnSnN2 shifts to mid-gap at the surface due to band bending that results from equilibration with delocalized surface states within the gap. Brief (< 10 s) exposures to air, a nitrogen-plasma treatment, or argon-ion sputtering caused significant chemical changes at the surface, both in surface composition and interfacial energetics. The relative band positioning of the n-type semiconductor against standard redox potentials indicated that ZnSnN2 has an appropriate energy band alignment for use as a photoanode to effect the oxygen-evolution reaction.

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.

Piezo-phototronic Effect Enhanced UV/Visible Photodetector Based on Fully Wide Band Gap Type-II ZnO/ZnS Core/Shell Nanowire Array.

PubMed

Rai, Satish C; Wang, Kai; Ding, Yong; Marmon, Jason K; Bhatt, Manish; Zhang, Yong; Zhou, Weilie; Wang, Zhong Lin

2015-06-23

A high-performance broad band UV/visible photodetector has been successfully fabricated on a fully wide bandgap ZnO/ZnS type-II heterojunction core/shell nanowire array. The device can detect photons with energies significantly smaller (2.2 eV) than the band gap of ZnO (3.2 eV) and ZnS (3.7 eV), which is mainly attributed to spatially indirect type-II transition facilitated by the abrupt interface between the ZnO core and ZnS shell. The performance of the device was further enhanced through the piezo-phototronic effect induced lowering of the barrier height to allow charge carrier transport across the ZnO/ZnS interface, resulting in three orders of relative responsivity change measured at three different excitation wavelengths (385, 465, and 520 nm). This work demonstrates a prototype UV/visible photodetector based on the truly wide band gap semiconducting 3D core/shell nanowire array with enhanced performance through the piezo-phototronic effect.

First-Principles Materials Design of High-Performing Bulk Photovoltaics with the Li Nb O 3 Structure

DOE PAGES

Young, Steve M.; Zheng, Fan; Rappe, Andrew M.

2015-11-18

Here, the bulk photovoltaic effect is a long-known but poorly understood phenomenon. Recently, however, the multiferroic bismuth ferrite has been observed to produce strong photovoltaic response to visible light, suggesting that the effect has been underexploited as well. Here we present three polar oxides in the LiNbOmore » $$_3$$ structure that we predict to have band gaps in the 1-2 eV range and very high bulk photovoltaic response: PbNiO$$_3$$, Mg$$_{1/2}$$Zn$$_{1/2}$$PbO$$_3$$, and LiBiO$$_3$$. All three have band gaps determined by cations with $$d^{10}s^0$$ electronic configurations, leading to conduction bands composed of cation $s$-orbitals and O $p$-orbitals. This both dramatically lowers the band gap and increases the bulk photovoltaic response by as much as an order of magnitude over previous materials, demonstrating the potential for high-performing bulk photovoltaics.« less

Effect of synthesis method on structure, band gap and surface morphology of delafossite oxides, CuAlO2 and CuFeO2

NASA Astrophysics Data System (ADS)

Shah, Aadil Abass; Azam, Ameer

2018-04-01

In this research work we have reported the synthesis of two different delafossites, CuAlO2 and CuFeO2 by two different synthesis methods viz hydrothermal method and the combustion method. The effect of synthesis on structure, band gap and morphology of the synthesized delafossites was carried out using various techniques. The phase and structure of the synthesized delafossites were studied and confirmed using X-ray diffraction and the crystallite size was calculated. FTIR measurements showed the presence of different stretching modes and functional groups in the synthesized oxides. The surface morphology was studied using the scanning electron microscopy. The band gap of the synthesized delafossite oxides was found to be in the range of 2.8 and 3.3 eV.

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

NASA Astrophysics Data System (ADS)

Dey, Anup; Maiti, Biswajit; Chanda Sarkar, Debasree

2014-04-01

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→) 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, Hg1-xCdxTe, and In1-xGaxAsyP1-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.

Sensitivity of gap symmetry to an incipient band: Application to iron based superconductors

NASA Astrophysics Data System (ADS)

Mishra, Vivek; Scalapino, Douglas; Maier, Thomas

Observation of high temperature superconductivity in iron-based superconductors with a submerged hole band has attracted wide interest. A spin fluctuation mediated pairing mechanism has been proposed as a possible explanation for the high transition temperatures observed in these systems. Here we discuss the importance of the submerged band in the context of the gap symmetry. We show that the incipient band can lead to an attractive pairing interaction and thus have significant effects on the pairing symmetry. We propose a framework to include the effect of the incipient band in the standard multi-orbital spin-fluctuation theories which are widely used for studying various iron-based superconductors. Research sponsored by the Laboratory Directed Research and Development Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the U. S. Department of Energy.

Wind tunnel tests of modified cross, hemisflo, and disk-gap-band parachutes with emphasis in the transonic range

NASA Technical Reports Server (NTRS)

Foughner, J. T., Jr.; Alexander, W. C.

1974-01-01

Transonic wind-tunnel studies were conducted with modified cross, hemisflo, and disk-gap-band parachute models in the wake of a cone-cylinder shape forebody. The basic cross design was modified with the addition of a circumferential constraining band at the lower edge of the canopy panels. The tests covered a Mach number range of 0.3 to 1.2 and a dynamic pressure range from 479 Newtons per square meter to 5746 Newtons per square meter. The parachute models were flexible textile-type structures and were tethered to a rigid forebody with a single flexible riser. Different size models of the modified cross and disk-gap-band canopies were tested to evaluate scale effects. Model reference diameters were 0.30, 0.61, and 1.07 meters (1.0, 2.0, and 3.5 ft) for the modified cross; and nominal diameters of 0.25 and 0.52 meter (0.83 and 1.7 ft) for the disk-gap-band; and 0.55 meter (1.8 ft) for the hemisflo. Reefing information is presented for the 0.61-meter-diameter cross and the 0.52-meter-diameter disk-gap-band. Results are presented in the form of the variation of steady-state average drag coefficient with Mach number. General stability characteristics of each parachute are discussed. Included are comments on canopy coning, spinning, and fluttering motions.

Theoretical study on strain induced variations in electronic properties of 2H-MoS{sub 2} bilayer sheets

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dong, Liang; Dongare, Avinash M., E-mail: dongare@uconn.edu; Namburu, Raju R.

2014-02-03

The strain dependence of the electronic properties of bilayer sheets of 2H-MoS{sub 2} is studied using ab initio simulations based on density functional theory. An indirect band gap for bilayer MoS{sub 2} is observed for all variations of strain along the basal plane. Several transitions for the indirect band gap are observed for various strains for the bilayer structure. The variation of the band gap and the carrier effective masses for the holes and the electrons for the bilayer MoS{sub 2} structure under conditions of uniaxial strain, biaxial strain, as well as uniaxial stress is investigated.

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

PubMed Central

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

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

PubMed

Warmuth, Franziska; Körner, Carolin

2015-12-02

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

Effect of potassium doping on electronic structure and thermoelectric properties of topological crystalline insulator

DOE Office of Scientific and Technical Information (OSTI.GOV)

Roychowdhury, Subhajit; Biswas, Kanishka, E-mail: kanishka@jncasr.ac.in; Sandhya Shenoy, U.

2016-05-09

Topological crystalline insulator (TCI), Pb{sub 0.6}Sn{sub 0.4}Te, exhibits metallic surface states protected by crystal mirror symmetry with negligibly small band gap. Enhancement of its thermoelectric performances needs tuning of its electronic structure particularly through engineering of its band gap. While physical perturbations tune the electronic structure of TCI by breaking of the crystal mirror symmetry, chemical means such as doping have been more attractive recently as they result in better thermoelectric performance in TCIs. Here, we demonstrate that K doping in TCI, Pb{sub 0.6}Sn{sub 0.4}Te, breaks the crystal mirror symmetry locally and widens electronic band gap, which is confirmed bymore » direct electronic absorption spectroscopy and electronic structure calculations. K doping in Pb{sub 0.6}Sn{sub 0.4}Te increases p-type carrier concentration and suppresses the bipolar conduction via widening a band gap, which collectively boosts the thermoelectric figure of merit (ZT) to 1 at 708 K.« less

Direct graphene growth on MgO: origin of the band gap.

PubMed

Gaddam, Sneha; Bjelkevig, Cameron; Ge, Siping; Fukutani, Keisuke; Dowben, Peter A; Kelber, Jeffry A

2011-02-23

A 2.5 monolayer (ML) thick graphene film grown by chemical vapor deposition of thermally dissociated C(2)H(4) on MgO(111), displays a significant band gap. The apparent six-fold low energy electron diffraction (LEED) pattern actually consists of two three-fold patterns with different 'A' and 'B' site diffraction intensities. Similar effects are observed for the LEED patterns of a 1 ML carbon film derived from annealing adventitious carbon on MgO(111), and for a 1.5 ML thick graphene film grown by sputter deposition on the 1 ML film. The LEED data indicate different electron densities at the A and B sites of the graphene lattice, suggesting that the observed band gap results from lifting the graphene HOMO/LUMO degeneracy at the Dirac point. The data also indicate that disparities in A site/B site LEED intensities decrease with increasing carbon overlayer thickness, suggesting that the graphene band gap size decreases with increasing number of graphene layers on MgO(111). © 2011 IOP Publishing Ltd

Experimental and theoretical investigation of relative optical band gaps in graphene generations

NASA Astrophysics Data System (ADS)

Bhatnagar, Deepika; Singh, Sukhbir; Yadav, Sriniwas; Kumar, Ashok; Kaur, Inderpreet

2017-01-01

Size and chemical functionalization dependant optical band gaps in graphene family nanomaterials were investigated by experimental and theoretical study using Tauc plot and density functional theory (DFT). We have synthesized graphene oxide through a modified Hummer’s method using graphene nanoplatelets and sequentially graphene quantum dots through hydrothermal reduction. The experimental results indicate that the optical band gap in graphene generations was altered by reducing the size of graphene sheets and attachment of chemical functionalities like epoxy, hydroxyl and carboxyl groups plays a crucial role in varying optical band gaps. It is further confirmed by DFT calculations that the π orbitals were more dominatingly participating in transitions shown by projected density of states and the molecular energy spectrum represented the effect of attached functional groups along with discreteness in energy levels. Theoretical results were found to be in good agreement with experimental results. All of the above different variants of graphene can be used in native or modified form for sensor design and optoelectronic applications.

Strain, stabilities and electronic properties of hexagonal BN bilayers

NASA Astrophysics Data System (ADS)

Fujimoto, Yoshitaka; Saito, Susumu

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

Study of Electronic Structure, Thermal Conductivity, Elastic and Optical Properties of α, β, γ-Graphyne

PubMed Central

Hou, Xun; Xie, Zhongjing; Li, Chunmei; Li, Guannan; Chen, Zhiqian

2018-01-01

In recent years, graphyne was found to be the only 2D carbon material that has both sp and sp2 hybridization. It has received significant attention because of its great potential in the field of optoelectronics, which arises due to its small band gap. In this study, the structural stability, electronic structure, elasticity, thermal conductivity and optical properties of α, β, γ-graphynes were investigated using density functional theory (DFT) systematically. γ-graphyne has the largest negative cohesive energy and thus the most stable structure, while the β-graphyne comes 2nd. Both β and γ-graphynes have sp-sp, sp-sp2 and sp2-sp2 hybridization bonds, of which γ-graphyne has shorter bond lengths and thus larger Young’s modulus. Due to the difference in acetylenic bond in the structure cell, the effect of strain on the electronic structure varies between graphynes: α-graphyne has no band gap and is insensitive to strain; β-graphyne’s band gap has a sharp up-turn at 10% strain, while γ-graphyne’s band gap goes up linearly with the strain. All the three graphynes exhibit large free carrier concentration and these free carriers have small effective mass, and both free carrier absorption and intrinsic absorption are found in the light absorption. Based on the effect of strain, optical properties of three structures are also analyzed. It is found that the strain has significant impacts on their optical properties. In summary, band gap, thermal conductivity, elasticity and optical properties of graphyne could all be tailored with adjustment on the amount of acetylenic bonds in the structure cell. PMID:29370070

Study of Electronic Structure, Thermal Conductivity, Elastic and Optical Properties of α, β, γ-Graphyne.

PubMed

Hou, Xun; Xie, Zhongjing; Li, Chunmei; Li, Guannan; Chen, Zhiqian

2018-01-25

In recent years, graphyne was found to be the only 2D carbon material that has both sp and sp² hybridization. It has received significant attention because of its great potential in the field of optoelectronics, which arises due to its small band gap. In this study, the structural stability, electronic structure, elasticity, thermal conductivity and optical properties of α, β, γ-graphynes were investigated using density functional theory (DFT) systematically. γ-graphyne has the largest negative cohesive energy and thus the most stable structure, while the β-graphyne comes 2nd. Both β and γ-graphynes have sp-sp, sp-sp² and sp²-sp² hybridization bonds, of which γ-graphyne has shorter bond lengths and thus larger Young's modulus. Due to the difference in acetylenic bond in the structure cell, the effect of strain on the electronic structure varies between graphynes: α-graphyne has no band gap and is insensitive to strain; β-graphyne's band gap has a sharp up-turn at 10% strain, while γ-graphyne's band gap goes up linearly with the strain. All the three graphynes exhibit large free carrier concentration and these free carriers have small effective mass, and both free carrier absorption and intrinsic absorption are found in the light absorption. Based on the effect of strain, optical properties of three structures are also analyzed. It is found that the strain has significant impacts on their optical properties. In summary, band gap, thermal conductivity, elasticity and optical properties of graphyne could all be tailored with adjustment on the amount of acetylenic bonds in the structure cell.

A visible light photocatalyst: effects of vanadium substitution on ETS-10.

PubMed

Marie Shough, Anne; Lobo, Raul F; Doren, Douglas J

2007-10-07

Hybrid density functional theory/molecular mechanics (DFT/MM) methods have been used to investigate the effects of vanadium substitution in ETS-10. Models have been developed to contain varying concentrations of V(IV) and V(V) within the O-M-O (M = Ti, V) chain. Most of the V-substituted models have a localized mid-gap state. The occupation of this localized state depends upon the dopant oxidation state, leading to the addition of multiple low energy transitions. A linear correlation has been identified between band gap energies estimated using ground state orbital energies and those calculated using the more accurate and computationally demanding time-dependent DFT (TDDFT) method for a variety of transition metal substituted models of ETS-10. Consistent with experimental data for V substitution, our models predict a decrease in the optical band gap with increasing [V], due to a lowering of the delocalized d-orbital states at the bottom of the conduction band with increasing V d-orbital character. This effect is more pronounced in the case of V(V) substitution than V(IV). Excitation energies for the V-doped models, calculated with TDDFT methods correlate well with experimental data, allowing for the assignment of specific optical transitions to experimental UV-Vis spectra. The electronic structure of V-substituted ETS-10 at high V concentration demonstrates band gap energies within the visible range of the spectrum. Additionally, at high [V] the band gap energy and presence of low energy electron traps can be controlled by the relative concentration of V(IV) and V(V) along the O-M-O chain, establishing V-substituted ETS-10 as a promising visible light photocatalyst.

Characterization of memory and measurement history in photoconductivity of nanocrystal arrays

NASA Astrophysics Data System (ADS)

Fairfield, Jessamyn A.; Dadosh, Tali; Drndic, Marija

2010-10-01

Photoconductivity in nanocrystal films has been previously characterized, but memory effects have received little attention despite their importance for device applications. We show that the magnitude and temperature dependence of the photocurrent in CdSe/ZnS core-shell nanocrystal arrays depends on the illumination and electric field history. Changes in photoconductivity occur on a few-hour timescale, and subband gap illumination of nanocrystals prior to measurements modifies the photocurrent more than band gap illumination. The observed effects can be explained by charge traps within the band gap that are filled or emptied, which may alter nonradiative recombination processes and affect photocurrent.

Dynamic analysis of periodic vibration suppressors with multiple secondary oscillators

NASA Astrophysics Data System (ADS)

Ma, Jiangang; Sheng, Meiping; Guo, Zhiwei; Qin, Qi

2018-06-01

A periodic vibration suppressor with multiple secondary oscillators is examined in this paper to reduce the low-frequency vibration. The band-gap properties of infinite periodic structure and vibration transmission properties of finite periodic structure attached with secondary oscillators with arbitrary degree of freedom are thoroughly analyzed by the plane-wave-expansion method. A simply supported plate with a periodic rectangular array of vibration suppressors is considered. The dynamic model of this periodic structure is established and the equation of harmonic vibration response is theoretically derived and numerically examined. Compared with the simply supported plate without attached suppressors, the proposed plate can obtain better vibration control, and the vibration response can be effectively reduced in several frequency bands owing to the multiple band-gap property. By analyzing the modal properties of the periodic vibration suppressors, the relationship between modal frequencies and the parameters of spring stiffness and mass is established. With the numerical results, the design guidance of the locally resonant structure with multiple secondary oscillators is proposed to provide practical guidance for application. Finally, a practical periodic specimen is designed and fabricated, and then an experiment is carried out to validate the effectiveness of periodic suppressors in the reality. The results show that the experimental band gaps have a good coincidence with those in the theoretical model, and the low-frequency vibration of the plate with periodic suppressors can be effectively reduced in the tuned band gaps. Both the theoretical results and experimental results prove that the design method is effective and the structure with periodic suppressors has a promising application in engineering.

Electronic properties of BN-doped bilayer graphene and graphyne in the presence of electric field

NASA Astrophysics Data System (ADS)

Majidi, R.; Karami, A. R.

2013-11-01

In the present paper, we have used density functional theory to study electronic properties of bilayer graphene and graphyne doped with B and N impurities in the presence of electric field. It has been demonstrated that a band gap is opened in the band structures of the bilayer graphene and graphyne by B and N doping. We have also investigated influence of electric field on the electronic properties of BN-doped bilayer graphene and graphyne. It is found that the band gaps induced by B and N impurities are increased by applying electric field. Our results reveal that doping with B and N, and applying electric field are an effective method to open and control a band gap which is useful to design carbon-based next-generation electronic devices.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kong, Lingping; Liu, Gang; Gong, Jue

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 anymore » 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.« less

Electronic structure modeling of InAs/GaSb superlattices with hybrid density functional theory

NASA Astrophysics Data System (ADS)

Garwood, T.; Modine, N. A.; Krishna, S.

2017-03-01

The application of first-principles calculations holds promise for greatly improving our understanding of semiconductor superlattices. Developing a procedure to accurately predict band gaps using hybrid density functional theory lays the groundwork for future studies investigating more nuanced properties of these structures. Our approach allows a priori prediction of the properties of SLS structures using only the band gaps of the constituent materials. Furthermore, it should enable direct investigation of the effects of interface structure, e.g., intermixing or ordering at the interface, on SLS properties. In this paper, we present band gap data for various InAs/GaSb type-II superlattice structures calculated using the generalized Kohn-Sham formulation of density functional theory. A PBE0-type hybrid functional was used, and the portion of the exact exchange was tuned to fit the band gaps of the binary compounds InAs and GaSb with the best agreement to bulk experimental values obtained with 18% of the exact exchange. The heterostructures considered in this study are 6 monolayer (ML) InAs/6 ML GaSb, 8 ML InAs/8 ML GaSb and 10 ML InAs/10 ML GaSb with deviations from the experimental band gaps ranging from 3% to 11%.

Band gap and mobility of epitaxial perovskite BaSn1 -xHfxO3 thin films

NASA Astrophysics Data System (ADS)

Shin, Juyeon; Lim, Jinyoung; Ha, Taewoo; Kim, Young Mo; Park, Chulkwon; Yu, Jaejun; Kim, Jae Hoon; Char, Kookrin

2018-02-01

A wide band-gap perovskite oxide BaSn O3 is attracting much attention due to its high electron mobility and oxygen stability. On the other hand, BaHf O3 was recently reported to be an effective high-k gate oxide. Here, we investigate the band gap and mobility of solid solutions of BaS n1 -xH fxO3 (x =0 -1 ) (BSHO) as a basis to build advanced perovskite oxide heterostructures. All the films were epitaxially grown on MgO substrates using pulsed laser deposition. Density functional theory calculations confirmed that Hf substitution does not create midgap states while increasing the band gap. From x-ray diffraction and optical transmittance measurements, the lattice constants and the band-gap values are significantly modified by Hf substitution. We also measured the transport properties of n -type La-doped BSHO films [(Ba ,La ) (Sn ,Hf ) O3 ] , investigating the feasibility of modulation doping in the BaSn O3/BSHO heterostructures. The Hall measurement data revealed that, as the Hf content increases, the activation rate of the La dopant decreases and the scattering rate of the electrons sharply increases. These properties of BSHO films may be useful for applications in various heterostructures based on the BaSn O3 system.

Photocatalytic hydrogen generation enhanced by band gap narrowing and improved charge carrier mobility in AgTaO3 by compensated co-doping.

PubMed

Li, Min; Zhang, Junying; Dang, Wenqiang; Cushing, Scott K; Guo, Dong; Wu, Nianqiang; Yin, Penggang

2013-10-14

The correlation of the electronic band structure with the photocatalytic activity of AgTaO3 has been studied by simulation and experiments. Doping wide band gap oxide semiconductors usually introduces discrete mid-gap states, which extends the light absorption but has limited benefit for photocatalytic activity. Density functional theory (DFT) calculations show that compensated co-doping in AgTaO3 can overcome this problem by increasing the light absorption and simultaneously improving the charge carrier mobility. N/H and N/F co-doping can delocalize the discrete mid-gap states created by sole N doping in AgTaO3, which increases the band curvature and the electron-to-hole effective mass ratio. In particular, N/F co-doping creates a continuum of states that extend the valence band of AgTaO3. N/F co-doping thus improves the light absorption without creating the mid-gap states, maintaining the necessary redox potentials for water splitting and preventing from charge carrier trapping. The experimental results have confirmed that the N/F-codoped AgTaO3 exhibits a red-shift of the absorption edge in comparison with the undoped AgTaO3, leading to remarkable enhancement of photocatalytic activity toward hydrogen generation from water.

Electronic structure modeling of InAs/GaSb superlattices with hybrid density functional theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Garwood, Tristan; Modine, Normand A.; Krishna, S.

2016-12-18

The application of first-principles calculations holds promise for greatly improving our understanding of semiconductor superlattices. By developing a procedure to accurately predict band gaps using hybrid density functional theory, it lays the groundwork for future studies investigating more nuanced properties of these structures. Our approach allows a priori prediction of the properties of SLS structures using only the band gaps of the constituent materials. Furthermore, it should enable direct investigation of the effects of interface structure, e.g., intermixing or ordering at the interface, on SLS properties. In this paper, we present band gap data for various InAs/GaSb type-II superlattice structuresmore » calculated using the generalized Kohn-Sham formulation of density functional theory. A PBE0-type hybrid functional was used, and the portion of the exact exchange was tuned to fit the band gaps of the binary compounds InAs and GaSb with the best agreement to bulk experimental values obtained with 18% of the exact exchange. The heterostructures considered in this study are 6 monolayer (ML) InAs/6 ML GaSb, 8 ML InAs/8 ML GaSb and 10 ML InAs/10 ML GaSb with deviations from the experimental band gaps ranging from 3% to 11%.« less

Optical band gap determination of calcium doped lanthanum manganite nano particle tailored with polypyrrole

NASA Astrophysics Data System (ADS)

Gopalakrishna, Smitha Mysore; Murugendrappa, Malalkere Veerappa

2018-05-01

In this paper we bring forth the effect of La0.7Ca0.3MnO3 (LCM) perovskite nano particle on the optical band gap in composition with conducting Polypyrrole (PPy) prepared by chemical oxidation method. The morphology and crystalline phase were determined by SEM, TEM and X-Ray diffraction studies. The Optical band gap studies were analyzed using the UV-VIS spectrometer scanned in the range 200 nm to 600 nm for pure PPy and PPy/LCM composites. There is a characteristic peak observed for the composites situated around 315 nm for pure PPy, PPy/LCM10 and PPy/LCM50. But for higher compositions of LCM weight percentage like 30%, 40% and 50% the peak shift slightly to higher wavelength side. The peak shifts to 320 nm, 325 nm and 335 nm respectively. The optical band gap increased for Pure PPy, PPy/LCM10 and PPy/LCM20 and found to decrease gradually for PPy/LCM30, PPy/LCM40 and PPy/LCM50. The studies suggest that LCM composition in the PPy chain has a role in modifying the wavelength and in turn its band gap. The study may find application in organic devices working at high frequency and voltage.

New Kronig-Penney Equation Emphasizing the Band Edge Conditions

ERIC Educational Resources Information Center

Szmulowicz, Frank

2008-01-01

The Kronig-Penney problem is a textbook example for discussing band dispersions and band gap formation in periodic layered media. For example, in photonic crystals, the behaviour of bands next to the band edges is important for further discussions of such effects as inhibited light emission, slow light and negative index of refraction. However,…

First Principles Study of Electronic Band Structure and Structural Stability of Al2C Monolayer and Nanotubes

NASA Astrophysics Data System (ADS)

Pramchu, S.; Jaroenjittichai, A. P.; Laosiritaworn, Y.

2017-09-01

We used density functional theory (DFT) based on generalized gradient approximation (GGA) and hybrid functional (HSE06) to investigate band gap and structural stability of Al2C monolayer and nanotubes. From the results, both GGA and HSE06 band gaps of Al2C monolayer agree well with previously reported data. For the Al2C nanotubes, we found that their band gaps are more sensitive to the size and the chirality than that of the widely studied SiC2 nanotubes, indicating the Al2C nanotubes may have higher band gap tuning capabilities (with varying diameter size and chirality) compared with those of SiC2 nanotubes. We have also discovered a desirable direct band gap in the case of (n,0) nanotubes, although Al2C monolayer band gap is indirect. The calculated strain energy reveals that (n,0) nanotubes constructed by wrapping up Al2C monolayer consume less energy than (0,n) nanotubes. Thus, (n,0) nanotubes is easier to synthesize than (0,n) nanotubes. This discovery of direct band gap in (n,0) Al2C nanotubes and their adjustable band gap suggests them as promising sensitizer for enhancing power conversion efficiency of excitonic solar cells.

Engineering the Band Gap States of the Rutile TiO2 (110) Surface by Modulating the Active Heteroatom.

PubMed

Yu, Yaoguang; Yang, Xu; Zhao, Yanling; Zhang, Xiangbin; An, Liang; Huang, Miaoyan; Chen, Gang; Zhang, Ruiqin

2018-04-19

Introducing band gap states to TiO 2 photocatalysts is an efficient strategy for expanding the range of accessible energy available in the solar spectrum. However, few approaches are able to introduce band gap states and improve photocatalytic performance simultaneously. Introducing band gap states by creating surface disorder can incapacitate reactivity where unambiguous adsorption sites are a prerequisite. An alternative method for introduction of band gap states is demonstrated in which selected heteroatoms are implanted at preferred surface sites. Theoretical prediction and experimental verification reveal that the implanted heteroatoms not only introduce band gap states without creating surface disorder, but also function as active sites for the Cr VI reduction reaction. This promising approach may be applicable to the surfaces of other solar harvesting materials where engineered band gap states could be used to tune photophysical and -catalytic properties. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

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

PubMed

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

2016-02-14

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

Resolution of the Band Gap Prediction Problem for Materials Design

DOE PAGES

Crowley, Jason M.; Tahir-Kheli, Jamil; Goddard, William A.

2016-03-04

An important property with any new material is the band gap. Standard density functional theory methods grossly underestimate band gaps. This is known as the band gap problem. Here in this paper, we show that the hybrid B3PW91 density functional returns band gaps with a mean absolute deviation (MAD) from experiment of 0.22 eV over 64 insulators with gaps spanning a factor of 500 from 0.014 to 7 eV. The MAD is 0.28 eV over 70 compounds with gaps up to 14.2 eV, with a mean error of -0.03 eV. To benchmark the quality of the hybrid method, we comparedmore » the hybrid method to the rigorous GW many-body perturbation theory method. Surprisingly, the MAD for B3PW91 is about 1.5 times smaller than the MAD for GW. Furthermore, B3PW91 is 3-4 orders of magnitude faster computationally. Hence, B3PW91 is a practical tool for predicting band gaps of materials before they are synthesized and represents a solution to the band gap prediction problem.« less

SnO2 epitaxial films with varying thickness on c-sapphire: Structure evolution and optical band gap modulation

NASA Astrophysics Data System (ADS)

Zhang, Mi; Xu, Maji; Li, Mingkai; Zhang, Qingfeng; Lu, Yinmei; Chen, Jingwen; Li, Ming; Dai, Jiangnan; Chen, Changqing; He, Yunbin

2017-11-01

A series of a-plane SnO2 films with thickness between 2.5 nm and 1436 nm were grown epitaxially on c-sapphire by pulsed laser deposition (PLD), to allow a detailed probe into the structure evolution and optical band gap modulation of SnO2 with growing thickness. All films exhibit excellent out-of-plane ordering (lowest (200) rocking-curve half width ∼0.01°) with an orientation of SnO2(100) || Al2O3(0001), while three equivalent domains that are rotated by 120° with one another coexist in-plane with SnO2[010] || Al2O3 [11-20]. Initially the SnO2(100) film assumes a two-dimensional (2D) layer-by-layer growth mode with atomically smooth surface (minimum root-mean-square roughness of 0.183 nm), and endures compressive strain along both c and a axes as well as mild tensile strain along the b-axis. With increasing thickness, transition from the 2D to 3D island growth mode takes place, leading to formation of various defects to allow relief of the stress and thus relaxation of the film towards bulk SnO2. More interestingly, with increasing thickness from nm to μm, the SnO2 films present a non-monotonic V-shaped variation in the optical band gap energy. While the band gap of SnO2 films thinner than 6.1 nm increases rapidly with decreasing film thickness due to the quantum size effect, the band gap of thicker SnO2 films broadens almost linearly with increasing film thickness up to 374 nm, as a result of the strain effect. The present work sheds light on future design of SnO2 films with desired band gap for particular applications by thickness control and strain engineering.

Bi-directional evolutionary optimization for photonic band gap structures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Meng, Fei; School of Civil Engineering, Central South University, Changsha 410075; Huang, Xiaodong, E-mail: huang.xiaodong@rmit.edu.au

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 gapsmore » 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.« less

Tunable terahertz reflection spectrum based on band gaps of GaP materials excited by ultrasonic

NASA Astrophysics Data System (ADS)

Cui, H.; Zhang, X. B.; Wang, X. F.; Wang, G. Q.

2018-02-01

Tunable terahertz (THz) reflection spectrum, ranged from 0.2 to 8 THz, in band gaps of gallium phosphide (GaP) materials excited by ultrasonic is investigated in the present paper, in which tunable ultrasonic and terahertz wave collinear transmission in the same direction is postulated. Numerical simulation results show that, under the acousto-optic interaction, band gaps of transverse optical phonon polariton dispersion curves are turned on, this leads to a dis-propagation of polariton in GaP bulk. On the other side, GaP material has less absorption to THz wave according to experimental studies, as indicates that THz wave could be reflected by the band gaps spontaneously. The band gaps width and acousto-optic coupling strength are proportional with ultrasonic frequency and its intensity in ultrasonic frequency range of 0-250 MHz, in which low-frequency branch of transverse optical phonon polariton dispersion curves demonstrate periodicity and folding as well as. With the increase of ultrasonic frequency, frequency of band gap is blue-shifted, and total reflectivity decreased with -1-order and -2-order reflectivity decrease. The band gaps converge to the restrahlen band infinitely with frequency of ultrasonic exceeding over 250 MHz, total reflectivity of which is attenuated. As is show above, reflection of THz wave can be accommodated by regulating the frequency and its intensity of ultrasonic frequency. Relevant technology may be available in tunable THz frequency selection and filtering.

Understanding of sub-band gap absorption of femtosecond-laser sulfur hyperdoped silicon using synchrotron-based techniques

PubMed Central

Limaye, Mukta V.; Chen, S. C.; Lee, C. Y.; Chen, L. Y.; Singh, Shashi B.; Shao, Y. C.; Wang, Y. F.; Hsieh, S. H.; Hsueh, H. C.; Chiou, J. W.; Chen, C. H.; Jang, L. Y.; Cheng, C. L.; Pong, W. F.; Hu, Y. F.

2015-01-01

The correlation between sub-band gap absorption and the chemical states and electronic and atomic structures of S-hyperdoped Si have been extensively studied, using synchrotron-based x-ray photoelectron spectroscopy (XPS), x-ray absorption near-edge spectroscopy (XANES), extended x-ray absorption fine structure (EXAFS), valence-band photoemission spectroscopy (VB-PES) and first-principles calculation. S 2p XPS spectra reveal that the S-hyperdoped Si with the greatest (~87%) sub-band gap absorption contains the highest concentration of S2− (monosulfide) species. Annealing S-hyperdoped Si reduces the sub-band gap absorptance and the concentration of S2− species, but significantly increases the concentration of larger S clusters [polysulfides (Sn2−, n > 2)]. The Si K-edge XANES spectra show that S hyperdoping in Si increases (decreased) the occupied (unoccupied) electronic density of states at/above the conduction-band-minimum. VB-PES spectra evidently reveal that the S-dopants not only form an impurity band deep within the band gap, giving rise to the sub-band gap absorption, but also cause the insulator-to-metal transition in S-hyperdoped Si samples. Based on the experimental results and the calculations by density functional theory, the chemical state of the S species and the formation of the S-dopant states in the band gap of Si are critical in determining the sub-band gap absorptance of hyperdoped Si samples. PMID:26098075

Wave propagation in axially moving periodic strings

NASA Astrophysics Data System (ADS)

Sorokin, Vladislav S.; Thomsen, Jon Juel

2017-04-01

The paper deals with analytically studying transverse waves propagation in an axially moving string with periodically modulated cross section. The structure effectively models various relevant technological systems, e.g. belts, thread lines, band saws, etc., and, in particular, roller chain drives for diesel engines by capturing both their spatial periodicity and axial motion. The Method of Varying Amplitudes is employed in the analysis. It is shown that the compound wave traveling in the axially moving periodic string comprises many components with different frequencies and wavenumbers. This is in contrast to non-moving periodic structures, for which all components of the corresponding compound wave feature the same frequency. Due to this "multi-frequency" character of the wave motion, the conventional notion of frequency band-gaps appears to be not applicable for the moving periodic strings. Thus, for such structures, by frequency band-gaps it is proposed to understand frequency ranges in which the primary component of the compound wave attenuates. Such frequency band-gaps can be present for a moving periodic string, but only if its axial velocity is lower than the transverse wave speed, and, the higher the axial velocity, the narrower the frequency band-gaps. The revealed effects could be of potential importance for applications, e.g. they indicate that due to spatial inhomogeneity, oscillations of axially moving periodic chains always involve a multitude of frequencies.

Effect of varying Ga content in ZnO:GaN solid solution synthesized by solution combustion technique for photocatalytic applications

NASA Astrophysics Data System (ADS)

Menon, Sumithra Sivadas; Janani, R.; Baskar, K.; Gupta, Bhavana; Singh, Shubra

2017-05-01

ZnO:GaN (oxy)nitride solid solution has been established as the most efficient non-oxide photocatalyst for water splitting under visible irradiation with one step photoexcitation and also boasts a band gap tunability from 2.8 eV to 2.5 eV[1]. The solid solution of GaN in ZnO is formed by the intersubstitution of few of Zn/O ions by Ga/N ions, and this results in the introduction of new defect levels above the valence band which narrows the effective band gap enabling activity under visible region of spectra. In this work, we report the synthesis of ZnO:GaN solid solution by a solution combustion technique where metal nitrates and urea are used as precursors. The Zn/Ga ratio was varied from 16 to 1 in the precursors. The as synthesized samples were characterized as phase pure by X-ray diffraction, where the wurtzite structure was retained up to Zn/Ga ratio of 5. The Diffuse reflectance spectroscopy studies revealed that as the Ga content in the solid solution increases there is a reduction in band gap, from 2.9 eV to 2.4 eV. The reduced band gap of the samples facilitates its photocatalytic activity under visible region of the spectra as evaluated by photoelectrochemical measurements.

Giant topological nontrivial band gaps in chloridized gallium bismuthide.

PubMed

Li, Linyang; Zhang, Xiaoming; Chen, Xin; Zhao, Mingwen

2015-02-11

Quantum spin Hall (QSH) effect is promising for achieving dissipationless transport devices but presently is achieved only at extremely low temperature. Searching for the large-gap QSH insulators with strong spin-orbit coupling (SOC) is the key to increase the operating temperature. We demonstrate theoretically that this can be solved in the chloridized gallium bismuthide (GaBiCl2) monolayer, which has nontrivial gaps of 0.95 eV at the Γ point, and 0.65 eV for bulk, as well as gapless edge states in the nanoribbon structures. The nontrivial gaps due to the band inversion and SOC are robust against external strain. The realization of the GaBiCl2 monolayer will be beneficial for achieving QSH effect and related applications at high temperatures.

Tunability of soft phononic crystals through large deformation (Conference Presentation)

NASA Astrophysics Data System (ADS)

Bao, Ronghao; Chen, Weiqiu

2017-04-01

Phononic crystals (PCs) have attracted plenty of attention during the past two decades, and a lot of work has been devoted to the numerical, theoretical and experimental analysis of the band gaps of the PCs with 1D, 2D and 3D structures, respectively. The band gaps have been found to be related to the topology of the unit cell, filling ratio, contrast of the material properties between matrix and inclusion, and so on. However, they are fixed when the fabrication of corresponding devices is finished in most cases. Usually, biasing fields (e.g. initial stress, initial deformation, pre-existing electric field, external electric field and magnetic field, etc.) can be utilized to tailor the band gaps in flexible and reconfigurable ways. Recently, the instability-induced deformations triggered by external mechanical loadings have been found to be an effective and reversible way to tune the band gaps and the directionality of PCs made from soft materials, such as silicon and rubber. In this project, a novel design of PCs will be proposed, which consists of perforated plate with some individual beams fixed on the boundary of internal holes. When the external mechanical loading applied on the PCs reaches a threshold value, instability-induced buckling will be triggered and the internal beams might be in contact with each other, which will significantly alter the topology of PCs, and therefore effectively tune the band gaps of PCs. A systematical analysis will be carried out to study the influences on the tunability of PCs with different designs through finite element methods (FEM).

Quasiparticle band offset at the (001) interface and band gaps in ultrathin superlattices of GaAs-AlAs heterojunctions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, S.B.; Cohen, M.L.; Louie, S.G.

1990-05-15

A newly developed first-principles quasiparticle theory is used to calculate the band offset at the (001) interface and band gaps in 1{times}1 and 2{times}2 superlattices of GaAs-AlAs heterojunctions. We find a sizable many-body contribution to the valence-band offset which is dominated by the many-body corrections to bulk GaAs and AlAs quasiparticle energies. The resultant offset {Delta}{ital E}{sub {ital v}}=0.53{plus minus}0.05 eV is in good agreement with the recent experimental values of 0.50--0.56 eV. Our calculated direct band gaps for ultrathin superlattices are also in good agreement with experiment. The {ital X}{sub 1{ital c}}-derived state at point {bar {Gamma}}, is however,more » above the {Gamma}{sub 1{ital c}}-derived state for both the 1{times}1 and 2{times}2 lattices, contrary to results obtained under the virtual-crystal approximation (a limiting case for the Kronig-Penny model) and some previous local-density-approximation (corrected) calculations. The differences are explained in terms of atomic-scale localizations and many-body effects. Oscillator strengths and the effects of disorder on the spectra are discussed.« less

The effect of disorder of small spheres on the photonic properties of the inverse binary NaCl-like structure

NASA Astrophysics Data System (ADS)

Pattabhiraman, Harini; Dijkstra, Marjolein

2017-09-01

Inverse opal structures are experimentally realisable photonic band gap materials. They suffer from the drawback of possessing band gaps that are extremely susceptible to structural disorders. A binary colloidal NaCl lattice, which is also experimentally realisable, is a promising alternative to these opals. In this work, we systematically analyse the effect of structural disorder of the small spheres on the photonic properties of an inverse binary NaCl lattice with a size ratio of 0.30 between the small and large spheres. The types of structural disorders studied include the position of the small spheres in the octahedral void of the large spheres, polydispersity in size of the small spheres, and the fraction of small spheres in the crystal. We find a low susceptibility of the band gap of the inverse NaCl lattice to the disorder of the small spheres.

Topologically trivial and nontrivial edge bands in graphene induced by irradiation

NASA Astrophysics Data System (ADS)

Yang, Mou; Cai, Zhi-Jun; Wang, Rui-Qiang; Bai, Yan-Kui

2016-08-01

We proposed a minimal model to describe the Floquet band structure of two-dimensional materials with light-induced resonant inter-band transition. We applied it to graphene to study the band features caused by the light irradiation. Linearly polarized light induces pseudo gaps (gaps are functions of wavevector), and circularly polarized light causes real gaps on the quasi-energy spectrum. If the polarization of light is linear and along the longitudinal direction of zigzag ribbons, flat edge bands appear in the pseudo gaps, and if it is in the lateral direction of armchair ribbons, curved edge bands can be found. For the circularly polarized cases, edge bands arise and intersect in the gaps of both types of ribbons. The edge bands induced by the circularly polarized light are helical and those by linearly polarized light are topologically trivial ones. The Chern number of the Floquet band, which reflects the number of pairs of helical edge bands in graphene ribbons, can be reduced into the winding number at resonance.

Germanene on single-layer ZnSe substrate: novel electronic and optical properties.

PubMed

Ye, H Y; Hu, F F; Tang, H Y; Yang, L W; Chen, X P; Wang, L G; Zhang, G Q

2018-06-01

In this work, the structural, electronic and optical properties of germanene and ZnSe substrate nanocomposites have been investigated using first-principles calculations. We found that the large direct-gap ZnSe semiconductors and zero-gap germanene form a typical orbital hybridization heterostructure with a strong binding energy, which shows a moderate direct band gap of 0.503 eV in the most stable pattern. Furthermore, the heterostructure undergoes semiconductor-to-metal band gap transition when subjected to external out-of-plane electric field. We also found that applying external strain and compressing the interlayer distance are two simple ways of tuning the electronic structure. An unexpected indirect-direct band gap transition is also observed in the AAII pattern via adjusting the interlayer distance. Quite interestingly, the calculated results exhibit that the germanene/ZnSe heterobilayer structure has perfect optical absorption in the solar spectrum as well as the infrared and UV light zones, which is superior to that of the individual ZnSe substrate and germanene. The staggered interfacial gap and tunability of the energy band structure via interlayer distance and external electric field and strain thus make the germanene/ZnSe heterostructure a promising candidate for field effect transistors (FETs) and nanoelectronic applications.

A simplified approach to the band gap correction of defect formation energies: Al, Ga, and In-doped ZnO

NASA Astrophysics Data System (ADS)

Saniz, R.; Xu, Y.; Matsubara, M.; Amini, M. N.; Dixit, H.; Lamoen, D.; Partoens, B.

2013-01-01

The calculation of defect levels in semiconductors within a density functional theory approach suffers greatly from the band gap problem. We propose a band gap correction scheme that is based on the separation of energy differences in electron addition and relaxation energies. We show that it can predict defect levels with a reasonable accuracy, particularly in the case of defects with conduction band character, and yet is simple and computationally economical. We apply this method to ZnO doped with group III elements (Al, Ga, In). As expected from experiment, the results indicate that Zn substitutional doping is preferred over interstitial doping in Al, Ga, and In-doped ZnO, under both zinc-rich and oxygen-rich conditions. Further, all three dopants act as shallow donors, with the +1 charge state having the most advantageous formation energy. Also, doping effects on the electronic structure of ZnO are sufficiently mild so as to affect little the fundamental band gap and lowest conduction bands dispersion, which secures their n-type transparent conducting behavior. A comparison with the extrapolation method based on LDA+U calculations and with the Heyd-Scuseria-Ernzerhof hybrid functional (HSE) shows the reliability of the proposed scheme in predicting the thermodynamic transition levels in shallow donor systems.

A comprehensive study of g-factors, elastic, structural and electronic properties of III-V semiconductors using hybrid-density functional theory

NASA Astrophysics Data System (ADS)

Bastos, Carlos M. O.; Sabino, Fernando P.; Sipahi, Guilherme M.; Da Silva, Juarez L. F.

2018-02-01

Despite the large number of theoretical III-V semiconductor studies reported every year, our atomistic understanding is still limited. The limitations of the theoretical approaches to yield accurate structural and electronic properties on an equal footing, is due to the unphysical self-interaction problem that mainly affects the band gap and spin-orbit splitting (SOC) in semiconductors and, in particular, III-V systems with similar magnitude of the band gap and SOC. In this work, we report a consistent study of the structural and electronic properties of the III-V semiconductors by using the screening hybrid-density functional theory framework, by fitting the α parameters for 12 different III-V compounds, namely, AlN, AlP, AlAs, AlSb, GaN, GaP, GaAs, GaSb, InN, InP, InAs, and InSb, to minimize the deviation between the theoretical and experimental values of the band gap and SOC. Structural relaxation effects were also included. Except for AlP, whose α = 0.127, we obtained α values that ranged from 0.209 to 0.343, which deviate by less than 0.1 from the universal value of 0.25. Our results for the lattice parameter and elastic constants indicate that the fitting of α does not affect those structural parameters when compared with the HSE06 functional, where α = 0.25. Our analysis of the band structure based on the k ṡ p method shows that the effective masses are in agreement with the experimental values, which can be attributed to the simultaneous fitting of the band gap and SOC. Also, we estimate the values of g-factors, extracted directly from the band structure, which are close to experimental results, which indicate that the obtained band structure produced a realistic set of k ṡ p parameters.

Designing broad phononic band gaps for in-plane modes

NASA Astrophysics Data System (ADS)

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

2018-03-01

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

One-shot calculation of temperature-dependent optical spectra and phonon-induced band-gap renormalization

NASA Astrophysics Data System (ADS)

Zacharias, Marios; Giustino, Feliciano

2016-08-01

Recently, Zacharias et al. [Phys. Rev. Lett. 115, 177401 (2015), 10.1103/PhysRevLett.115.177401] developed an ab initio theory of temperature-dependent optical absorption spectra and band gaps in semiconductors and insulators. In that work, the zero-point renormalization and the temperature dependence were obtained by sampling the nuclear wave functions using a stochastic approach. In the present work, we show that the stochastic sampling of Zacharias et al. can be replaced by fully deterministic supercell calculations based on a single optimal configuration of the atomic positions. We demonstrate that a single calculation is able to capture the temperature-dependent band-gap renormalization including quantum nuclear effects in direct-gap and indirect-gap semiconductors, as well as phonon-assisted optical absorption in indirect-gap semiconductors. In order to demonstrate this methodology, we calculate from first principles the temperature-dependent optical absorption spectra and the renormalization of direct and indirect band gaps in silicon, diamond, and gallium arsenide, and we obtain good agreement with experiment and with previous calculations. In this work we also establish the formal connection between the Williams-Lax theory of optical transitions and the related theories of indirect absorption by Hall, Bardeen, and Blatt, and of temperature-dependent band structures by Allen and Heine. The present methodology enables systematic ab initio calculations of optical absorption spectra at finite temperature, including both direct and indirect transitions. This feature will be useful for high-throughput calculations of optical properties at finite temperature and for calculating temperature-dependent optical properties using high-level theories such as G W and Bethe-Salpeter approaches.

Three-dimensional nature of the band structure of ZrTe 5 measured by high-momentum-resolution photoemission spectroscopy [3D nature ZrTe 5 band structure measured by high-momentum-resolution photoemission spectroscopy

DOE PAGES

Xiong, H.; Sobota, J. A.; Yang, S. -L.; ...

2017-05-10

Here, we have performed a systematic high-momentum-resolution photoemission study on ZrTe 5 using 6-eV photon energy. We have measured the band structure near the Γ point, and quantified the gap between the conduction and valence band as 18 ≤ Δ ≤ 29 meV. We have also observed photon-energy-dependent behavior attributed to final-state effects and the three-dimensional (3D) nature of the material's band structure. Our interpretation indicates the gap is intrinsic and reconciles discrepancies on the existence of a topological surface state reported by different studies. The existence of a gap suggests that ZrTe 5 is not a 3D strong topologicalmore » insulator nor a 3D Dirac semimetal. Therefore, our experiment is consistent with ZrTe 5 being a 3D weak topological insulator.« less

Three-dimensional nature of the band structure of ZrTe 5 measured by high-momentum-resolution photoemission spectroscopy [3D nature ZrTe 5 band structure measured by high-momentum-resolution photoemission spectroscopy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xiong, H.; Sobota, J. A.; Yang, S. -L.

Here, we have performed a systematic high-momentum-resolution photoemission study on ZrTe 5 using 6-eV photon energy. We have measured the band structure near the Γ point, and quantified the gap between the conduction and valence band as 18 ≤ Δ ≤ 29 meV. We have also observed photon-energy-dependent behavior attributed to final-state effects and the three-dimensional (3D) nature of the material's band structure. Our interpretation indicates the gap is intrinsic and reconciles discrepancies on the existence of a topological surface state reported by different studies. The existence of a gap suggests that ZrTe 5 is not a 3D strong topologicalmore » insulator nor a 3D Dirac semimetal. Therefore, our experiment is consistent with ZrTe 5 being a 3D weak topological insulator.« less

Assessment of band gaps for alkaline-earth chalcogenides using improved Tran Blaha-modified Becke Johnson potential

NASA Astrophysics Data System (ADS)

Yedukondalu, N.; Kunduru, Lavanya; Roshan, S. C. Rakesh; Sainath, M.

2018-04-01

Assessment of band gaps for nine alkaline-earth chalcogenides namely MX (M = Ca, Sr, Ba and X = S, Se Te) compounds are reported using Tran Blaha-modified Becke Johnson (TB-mBJ) potential and its new parameterization. From the computed electronic band structures at the equilibrium lattice constants, these materials are found to be indirect band gap semiconductors at ambient conditions. The calculated band gaps are improved using TB-mBJ and its new parameterization when compared to local density approximation (LDA) and Becke Johnson potentials. We also observe that TB-mBJ new parameterization for semiconductors below 7 eV reproduces the experimental trends very well for the small band gap semiconducting alkaline-earth chalcogenides. The calculated band profiles look similar for MX compounds (electronic band structures are provided for BaS for representation purpose) using LDA and new parameterization of TB-mBJ potentials.

Energy band-gap calculations of short-period (ZnTe)m(ZnSe)n and (ZnS)m(ZnSe)n strained-layer superlattices

NASA Astrophysics Data System (ADS)

Wu, Yi-hong; Fujita, Shizuo; Fujita, Shigeo

1990-01-01

We report on the calculations of energy band gaps based on the semiempirical tight-binding model for short-period (ZnTe)m(ZnSe)n and (ZnS)m(ZnSe)n strained-layer superlattices (SLSs). During the calculation, much attention has been paid to the modeling of strain effect. It is found that (ZnTe)m(ZnSe)n superlattices grown on InAs, InP, and GaAs substrates show very different electronic properties from each other, which is consistent with experimental results now available. Assuming that the emission observed for (ZnTe)m(ZnSe)n SLS originates from intrinsic luminescence, we obtain an unstrained valence-band offset of 1.136±0.1 eV for this superlattice. On the other hand, the band gap of (ZnS)m(ZnSe)n superlattice grown coherently on GaP is found to exhibit a much stronger structure dependence than that grown coherently on GaAs. The difference of energy gap between superlattice with equal monolayers (m=n) and the corresponding alloy with equal chalcogenide composition is also discussed.

Enhanced Ultra-Wideband (UWB) Circular Monopole Antenna with Electromagnetic Band Gap (EBG) Surface and Director

DTIC Science & Technology

2014-08-01

Enhanced Ultra-Wideband (UWB) Circular Monopole Antenna with Electromagnetic Band Gap (EBG) Surface and Director by Amir I Zaghloul, Youn M... Antenna with Electromagnetic Band Gap (EBG) Surface and Director Amir I Zaghloul, Youn M Lee, Gregory A Mitchell, and Theodore K Anthony...DATES COVERED (From - To) 4. TITLE AND SUBTITLE Enhanced Ultra-Wideband (UWB) Circular Monopole Antenna with Electromagnetic Band Gap (EBG

The Marvels of Electromagnetic Band Gap (EBG) Structures

DTIC Science & Technology

2003-11-01

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

The Pseudogap in Multiband Superconductivity

NASA Astrophysics Data System (ADS)

Kristoffel, N.; Rubin, P.

2012-11-01

The pseudogap (PG) excitation is analyzed as a natural event in multiband superconductivity. It corresponds to minimal quasiparticle excitation energy of an electron band not touched by the chemical potential. The critical points of the phase diagram are determined by vanishing conditions for normal state pseudogaps (NPG). For two bands (gapped or overlapping) these are positioned on edges of the superconducting dome. Theoretical background for a three-band system with two interband pairing channels is developed. There are three independent superconducting gaps (SCG). The PG is associated with the band component possessing a bare gap which can be quenched by doping. At low doping the PG and the SCG of another band component coexist. The critical point is not fixed in respect of the transition temperature (Tc) dome background. The depletion of the PG associated states is restored here. This effect can also be indirect by the participation of these states in determining the chemical potential position. At the critical point the PG looses its normal state contribution and continues as the SCG of the same band. Illustrative examples on the doping scale have been calculated.

Origin of band gap bowing in dilute GaAs1-xNx and GaP1-xNx alloys: A real-space view

NASA Astrophysics Data System (ADS)

Virkkala, Ville; Havu, Ville; Tuomisto, Filip; Puska, Martti J.

2013-07-01

The origin of the band gap bowing in dilute nitrogen doped gallium based III-V semiconductors is largely debated. In this paper we show the dilute GaAs1-xNx and GaP1-xNx as representative examples that the nitrogen-induced states close to the conduction band minimum propagate along the zigzag chains on the {110} planes. Thereby states originating from different N atoms interact with each other resulting in broadening of the nitrogen-induced states which narrows the band gap. Our modeling based on ab initio theoretical calculations explains the experimentally observed N concentration dependent band gap narrowing both qualitatively and quantitatively.

Experimental study of the effect of local atomic ordering on the energy band gap of melt grown InGaAsN alloys

NASA Astrophysics Data System (ADS)

Milanova, M.; Donchev, V.; Kostov, K. L.; Alonso-Álvarez, D.; Valcheva, E.; Kirilov, K.; Asenova, I.; Ivanov, I. G.; Georgiev, S.; Ekins-Daukes, N.

2017-08-01

We present a study of melt grown dilute nitride InGaAsN layers by x-ray photoelectron spectroscopy (XPS), Raman and photoluminescence (PL) spectroscopy. The purpose of the study is to determine the degree of atomic ordering in the quaternary alloy during the epitaxial growth at near thermodynamic equilibrium conditions and its influence on band gap formation. Despite the low In concentration (˜3%) the XPS data show a strong preference toward In-N bonding configuration in the InGaAsN samples. Raman spectra reveal that most of the N atoms are bonded to In instead of Ga atoms and the formation of N-centred In3Ga1 clusters. PL measurements reveal smaller optical band gap bowing as compared to the theoretical predictions for random alloy and localised tail states near the conduction band minimum.

Electro-optical properties of zigzag and armchair boron nitride nanotubes under a transverse electric field: Tight binding calculations

NASA Astrophysics Data System (ADS)

Chegel, Raad; Behzad, Somayeh

2012-02-01

The electro-optical properties of zigzag and armchair BNNTs in a uniform transverse electric field are investigated within tight binding approximation. It is found that the electric field modifies the band structure and splits band degeneracy where these effects reflect in the DOS and JDOS spectra. A decrease in the band gap, as a function of the electric field, is observed. This gap reduction increases with the diameter and it is independent of chirality. An analytic function to estimate the electric field needed for band gap closing is proposed which is in good agreement with DFT results. In additional, we show that the larger diameter tubes are more sensitive than small ones. Number and position of peaks in DOS and JDOS spectra for armchair and zigzag tubes with similar radius are dependent on electric field strength.

Band Gap Tuning and Defect Tolerance of Atomically Thin Two-Dimensional Organic-Inorganic Halide Perovskites.

PubMed

Pandey, Mohnish; Jacobsen, Karsten W; Thygesen, Kristian S

2016-11-03

Organic-inorganic halide perovskites have proven highly successful for photovoltaics but suffer from low stability, which deteriorates their performance over time. Recent experiments have demonstrated that low dimensional phases of the hybrid perovskites may exhibit improved stability. Here we report first-principles calculations for isolated monolayers of the organometallic halide perovskites (C 4 H 9 NH 3 ) 2 MX 2 Y 2 , where M = Pb, Ge, Sn and X,Y = Cl, Br, I. The band gaps computed using the GLLB-SC functional are found to be in excellent agreement with experimental photoluminescence data for the already synthesized perovskites. Finally, we study the effect of different defects on the band structure. We find that the most common defects only introduce shallow or no states in the band gap, indicating that these atomically thin 2D perovskites are likely to be defect tolerant.

Extension of photonic band gap in one-dimensional ternary metal-dielectric photonic crystal

NASA Astrophysics Data System (ADS)

Pandey, G. N.; Thapa, Khem B.

2018-05-01

In this paper, the photonic band gap structure in the visible and near infrared for a ternary metal dielectric photonic crystal has been theoretically investigated. At the normal incidence, the high reflectance range can be significantly enlarged at a thicker metal film. The transmission of the structure containing Cu has large compared to the other metals like Al and Ag metals. The transmission properties of the metal are dependent upon the value of the plasma frequency. In this paper we consider the effect of the variation of the thickness of the metal on the reflection bands of ternary metallic-dielectric photonic crystal (MDPC). Finally we find that the enlargement of band gap in MDPC is due to the addition of increase of the thickness of metallic film at normal incidence. All the theoretical calculations are made based on the transfer matrix method together with the Drude model of metal.

Independence of solitary-cation properties on the atomic neighborhood in In1 -xGaxN alloys: A novel perspective for material engineering

NASA Astrophysics Data System (ADS)

Filippone, Francesco; Mattioli, Giuseppe; Amore Bonapasta, Aldo

2017-11-01

In InN, a genuine band gap opening observed after hydrogenation has been explained by means of the "solitary cation" model, a multi-H complex in which the central cation, In*, is fully separated from the structure [Pettinari et al., Adv. Funct. Mater. 25, 5353 (2015), 10.1002/adfm.201501858]. Similar effects of H on the host band gap have been observed in In-rich In1-xGaxN alloys. Paying attention to these materials, we have theoretically investigated the In* properties against three kinds of disorder, structural, compositional, and configurational, all of them possibly occurring in In1-xGaxN alloys. As a first major result we have found that a same, general solitary-cation model and mechanism explain the effects of hydrogenation on the electronic properties of both InN and In-rich In1-xGaxN alloys. Even more interestingly, in these alloys, both the energetics of the In* solitary cations and their effects on the band gap result to be thoroughly independent of their atomic neighborhood, in particular, of the number and spatial distribution of their cation neighbors. Significantly, this implies that band-gap opening effects can be safely predicted in whatever hydrogenated In-rich nitride alloy containing different In companions (e.g., B, Al, or Ga) as well as in InN-containing, unconventional compounds (e.g., ZnO-InN), thus offering novel opportunities for material engineering.

Atomic scale origins of sub-band gap optical absorption in gold-hyperdoped silicon

NASA Astrophysics Data System (ADS)

Ferdous, Naheed; Ertekin, Elif

2018-05-01

Gold hyperdoped silicon exhibits room temperature sub band gap optical absorption, with potential applications as infrared absorbers/detectors and impurity band photovoltaics. We use first-principles density functional theory to establish the origins of the sub band gap response. Substitutional gold AuSi and substitutional dimers AuSi - AuSi are found to be the energetically preferred defect configurations, and AuSi gives rise to partially filled mid-gap defect bands well offset from the band edges. AuSi is predicted to offer substantial sub-band gap absorption, exceeding that measured in prior experiments by two orders of magnitude for similar Au concentration. This suggests that in experimentally realized systems, in addition to AuSi, the implanted gold is accommodated by the lattice in other ways, including other defect complexes and gold precipitates. We further identify that it is energetically favorable for isolated AuSi to form AuSi - AuSi, which by contrast do not exhibit mid-gap states. The formation of dimers and other complexes could serve as nuclei in the earliest stages of Au precipitation, which may be responsible for the observed rapid deactivation of sub-band gap response upon annealing.

Electron spectroscopy of the diamond surface

NASA Technical Reports Server (NTRS)

Pepper, S. V.

1981-01-01

The diamond surface is studied by ionization loss spectroscopy and Auger electron spectroscopy. For surfaces heated to temperatures not exceeding 900 C, the band gap was found to be devoid of empty states in the absence of electron beam effects. The incident electron beam generates empty states in the band gap and loss of structure in the valence band for these surfaces. A cross section of 1.4 x 10 to the -19th sq cm was obtained for this effect. For surfaces heated to temperatures exceeding 900 C the spectra were identical to those from surfaces modified by the electron beam. The diamond surface undergoes a thermal conversion in its electronic structure at about 900 C.

Analysis of band structure, transmission properties, and dispersion behavior of THz wave in one-dimensional parabolic plasma photonic crystal

DOE Office of Scientific and Technical Information (OSTI.GOV)

Askari, Nasim; Eslami, Esmaeil, E-mail: eeslami@iust.ac.ir; Mirzaie, Reza

2015-11-15

The photonic band gap of obliquely incident terahertz electromagnetic waves in a one-dimensional plasma photonic crystal is studied. The periodic structure consists of lossless dielectric and inhomogeneous plasma with a parabolic density profile. The dispersion relation and the THz wave transmittance are analyzed based on the electromagnetic equations and transfer matrix method. The dependence of effective plasma frequency and photonic band gap characteristics on dielectric and plasma thickness, plasma density, and incident angle are discussed in detail. A theoretical calculation for effective plasma frequency is presented and compared with numerical results. Results of these two methods are in good agreement.

Modification of electronic properties of graphene by using low-energy K{sup +} ions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kim, Jingul; Lee, Paengro; Ryu, Mintae

2016-05-02

Despite its superb electronic properties, the semi-metallic nature of graphene with no band gap (E{sub g}) at the Dirac point has been a stumbling block for its industrial application. We report an improved means of producing a tunable band gap over other schemes by doping low energy (10 eV) potassium ions (K{sup +}) on single layer graphene formed on 6H-SiC(0001) surface, where the noble Dirac nature of the π-band remains almost unaltered. The changes in the π-band induced by K{sup +} ions reveal that the band gap increases gradually with increasing dose (θ) of the ions up to E{sub g} = 0.65 eV atmore » θ = 1.10 monolayers, demonstrating the tunable character of the band gap. Our core level data for C 1s, Si 2p, and K 2p suggest that the K{sup +}-induced asymmetry in charge distribution among carbon atoms drives the opening of band gap, which is in sharp contrast with no band gap when neutral K atoms are adsorbed on graphene. This tunable K{sup +}-induced band gap in graphene illustrates its potential application in graphene-based nano-electronics.« less

Temperature Dependence of the Energy Levels of Methylammonium Lead Iodide Perovskite from First-Principles.

PubMed

Saidi, Wissam A; Poncé, Samuel; Monserrat, Bartomeu

2016-12-15

Environmental effects and intrinsic energy-loss processes lead to fluctuations in the operational temperature of solar cells, which can profoundly influence their power conversion efficiency. Here we determine from first-principles the effects of temperature on the band gap and band edges of the hybrid pervoskite CH 3 NH 3 PbI 3 by accounting for electron-phonon coupling and thermal expansion. From 290 to 380 K, the computed band gap change of 40 meV coincides with the experimental change of 30-40 meV. The calculation of electron-phonon coupling in CH 3 NH 3 PbI 3 is particularly intricate as the commonly used Allen-Heine-Cardona theory overestimates the band gap change with temperature, and excellent agreement with experiment is only obtained when including high-order terms in the electron-phonon interaction. We also find that spin-orbit coupling enhances the electron-phonon coupling strength but that the inclusion of nonlocal correlations using hybrid functionals has little effect. We reach similar conclusions in the metal-halide perovskite CsPbI 3 . Our results unambiguously confirm for the first time the importance of high-order terms in the electron-phonon coupling by direct comparison with experiment.

Wave propagation and power flow in an acoustic metamaterial plate with lateral local resonance attachment

NASA Astrophysics Data System (ADS)

Wang, Ting; Sheng, Meiping; Ding, Xiaodong; Yan, Xiaowei

2018-03-01

This paper presents analysis on wave propagation and power flow in an acoustic metamaterial plate with lateral local resonance. The metamaterial is designed to have lateral local resonance systems attached to a homogeneous plate. Relevant theoretical analysis, numerical modelling and application prospect are presented. Results show that the metamaterial has two complete band gaps for flexural wave absorption and vibration attenuation. Damping can smooth and lower the metamaterial’s frequency responses in high frequency ranges at the expense of the band gap effect, and as an important factor to calculate the power flow is thoroughly investigated. Moreover, the effective mass density becomes negative and unbounded at specific frequencies. Simultaneously, power flow within band gaps are dramatically blocked from the power flow contour and power flow maps. Results from finite element modelling and power flow analysis reveal the working mechanism of the flexural wave attenuation and power flow blocked within the band gaps, where part of the flexural vibration is absorbed by the vertical resonator and the rest is transformed through four-link-mechanisms to the lateral resonators that oscillate and generate inertial forces indirectly to counterbalance the shear forces induced by the vibrational plate. The power flow is stored in the vertical and lateral local resonance, as well as in the connected plate.

Opening the band gap of graphene through silicon doping for the improved performance of graphene/GaAs heterojunction solar cells.

PubMed

Zhang, S J; Lin, S S; Li, X Q; Liu, X Y; Wu, H A; Xu, W L; Wang, P; Wu, Z Q; Zhong, H K; Xu, Z J

2016-01-07

Graphene has attracted increasing interest due to its remarkable properties. However, the zero band gap of monolayered graphene limits it's further electronic and optoelectronic applications. Herein, we have synthesized monolayered silicon-doped graphene (SiG) with large surface area using a chemical vapor deposition method. Raman and X-ray photoelectron spectroscopy measurements demonstrate that the silicon atoms are doped into graphene lattice at a doping level of 2.7-4.5 at%. Electrical measurements based on a field effect transistor indicate that the band gap of graphene has been opened via silicon doping without a clear degradation in carrier mobility, and the work function of SiG, deduced from ultraviolet photoelectron spectroscopy, was 0.13-0.25 eV larger than that of graphene. Moreover, when compared with the graphene/GaAs heterostructure, SiG/GaAs exhibits an enhanced performance. The performance of 3.4% silicon doped SiG/GaAs solar cell has been improved by 33.7% on average, which was attributed to the increased barrier height and improved interface quality. Our results suggest that silicon doping can effectively engineer the band gap of monolayered graphene and SiG has great potential in optoelectronic device applications.

Largely Tunable Band Structures of Few-Layer InSe by Uniaxial Strain.

PubMed

Song, Chaoyu; Fan, Fengren; Xuan, Ningning; Huang, Shenyang; Zhang, Guowei; Wang, Chong; Sun, Zhengzong; Wu, Hua; Yan, Hugen

2018-01-31

Because of the strong quantum confinement effect, few-layer γ-InSe exhibits a layer-dependent band gap, spanning the visible and near infrared regions, and thus recently has been drawing tremendous attention. As a two-dimensional material, the mechanical flexibility provides an additional tuning knob for the electronic structures. Here, for the first time, we engineer the band structures of few-layer and bulk-like InSe by uniaxial tensile strain and observe a salient shift of photoluminescence peaks. The shift rate of the optical gap is approximately 90-100 meV per 1% strain for four- to eight-layer samples, which is much larger than that for the widely studied MoS 2 monolayer. Density functional theory calculations well reproduce the observed layer-dependent band gaps and the strain effect and reveal that the shift rate decreases with the increasing layer number for few-layer InSe. Our study demonstrates that InSe is a very versatile two-dimensional electronic and optoelectronic material, which is suitable for tunable light emitters, photodetectors, and other optoelectronic devices.

Elastic and viscoelastic effects in rubber/air acoustic band gap structures: A theoretical and experimental study

NASA Astrophysics Data System (ADS)

Merheb, B.; Deymier, P. A.; Jain, M.; Aloshyna-Lesuffleur, M.; Mohanty, S.; Berker, A.; Greger, R. W.

2008-09-01

The transmission of acoustic waves through centimeter-scale elastic and viscoelastic two-dimensional silicone rubber/air phononic crystal structures is investigated theoretically and experimentally. We introduce a finite difference time domain method for two-dimensional elastic and viscoelastic composite structures. Elastic fluid-solid phononic crystals composed of a two-dimensional array of cylindrical air inclusions in a solid rubber matrix, as well as an array of rubber cylinders in an air matrix, are shown to behave similarly to fluid-fluid composite structures. These systems exhibit very wide band gaps in their transmission spectra that extend to frequencies in the audible range of the spectrum. This effect is associated with the very low value of the transverse speed of sound in rubber compared to that of the longitudinal polarization. The difference in transmission between elastic and viscoelastic rubber/air crystals results from attenuation of transmission over a very wide frequency range, leaving only narrow passing bands at very low frequencies. These phononic crystals demonstrate the practical design of elastic or viscoelastic solid rubber/air acoustic band gap sound barriers with small dimensions.

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.

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.

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

PubMed

Degirmenci, Elif; Landais, Pascal

2013-10-20

Photonic band gap and transmission characteristics of 2D metallic photonic crystals at THz frequencies have been investigated using finite element method (FEM). Photonic crystals composed of metallic rods in air, in square and triangular lattice arrangements, are considered for transverse electric and transverse magnetic polarizations. The modes and band gap characteristics of metallic photonic crystal structure are investigated by solving the eigenvalue problem over a unit cell of the lattice using periodic boundary conditions. A photonic band gap diagram of dielectric photonic crystal in square lattice array is also considered and compared with well-known plane wave expansion results verifying our FEM approach. The photonic band gap designs for both dielectric and metallic photonic crystals are consistent with previous studies obtained by different methods. Perfect match is obtained between photonic band gap diagrams and transmission spectra of corresponding lattice structure.

Laser-Induced Modification Of Energy Bands Of Transparent Solids

NASA Astrophysics Data System (ADS)

Gruzdev, Vitaly

2010-10-01

Laser-induced variations of electron energy bands of transparent solids significantly affect the initial stages of laser-induced ablation (LIA) influencing rates of ionization and light absorption by conduction-band electrons. We analyze fast variations with characteristic duration in femto-second time domain that include: 1) switching electron functions from bonding to anti-bonding configuration due to laser-induced ionization; 2) laser-driven oscillations of electrons in quasi-momentum space; and 3) direct distortion of the inter-atomic potential by electric field of laser radiation. Among those effects, the latter two have zero delay and reversibly modify band structure taking place from the beginning of laser action. They are of special interest due to their strong influence on the initial stage and threshold of laser ablation. The oscillations modify the electron-energy bands by adding pondermotive potential. The direct action of radiation's electric field leads to high-frequency Franz-Keldysh effect (FKE) spreading the allowed electron states into the forbidden-energy bands. FKE provides decrease of the effective band gap while the electron oscillations lead either to monotonous increase or oscillatory variations of the gap. We analyze the competition between those two opposite trends and their role in initiating LIA.

Non-native Co-, Mn-, and Ti-oxyhydroxide nanocrystals in ferritin for high efficiency solar energy conversion

NASA Astrophysics Data System (ADS)

Erickson, S. D.; Smith, T. J.; Moses, L. M.; Watt, R. K.; Colton, J. S.

2015-01-01

Quantum dot solar cells seek to surpass the solar energy conversion efficiencies achieved by bulk semiconductors. This new field requires a broad selection of materials to achieve its full potential. The 12 nm spherical protein ferritin can be used as a template for uniform and controlled nanocrystal growth, and to then house the nanocrystals for use in solar energy conversion. In this study, precise band gaps of titanium, cobalt, and manganese oxyhydroxide nanocrystals within ferritin were measured, and a change in band gap due to quantum confinement effects was observed. The range of band gaps obtainable from these three types of nanocrystals is 2.19-2.29 eV, 1.93-2.15 eV, and 1.60-1.65 eV respectively. From these measured band gaps, theoretical efficiency limits for a multi-junction solar cell using these ferritin-enclosed nanocrystals are calculated and found to be 38.0% for unconcentrated sunlight and 44.9% for maximally concentrated sunlight. If a ferritin-based nanocrystal with a band gap similar to silicon can be found (i.e. 1.12 eV), the theoretical efficiency limits are raised to 51.3% and 63.1%, respectively. For a current matched cell, these latter efficiencies become 41.6% (with an operating voltage of 5.49 V), and 50.0% (with an operating voltage of 6.59 V), for unconcentrated and maximally concentrated sunlight respectively.

Ab initio studies of Th3N4, Th2N3 and Th2N2(NH)

NASA Astrophysics Data System (ADS)

Obodo, K. O.; Chetty, N.

2014-09-01

Using density functional theory within the Perdew-Burke-Ernzerhof generalized gradient approximation [GGA (PBE)] implemented in the VASP codes, we investigate the structural, elastic and electronic properties of Th3N4, Th2N3 and Th2N2(NH). The calculated structural properties of these thorium-based nitrides are in good agreement with experimental data. We observe that all the Th-N based compounds that we considered are energetically favorable and elastically stable. We find that Th3N4 is semiconducting with a band gap of 1.59 eV, which compares well with the experimental band gap of 1.7 eV and we find Th2N3 to be metallic. Th2N2(NH), which is crystallographically equivalent to Th2N3, is insulating with a band gap of 2.12 eV. This is due to the -(NH) group that effects a shifting of the energy bands that results in the opening of a gap at the Fermi-level. The Th-N based compounds that we considered are predominantly ionic.

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

PubMed

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

2014-03-28

Results of optical absorption measurements are presented together with calculated structural, electronic, and optical properties for the anhydrous monoclinic L-asparagine crystal. Density functional theory (DFT) within the generalized gradient approximation (GGA) including dispersion effects (TS, Grimme) was employed to perform the calculations. The optical absorption measurements revealed that the anhydrous monoclinic L-asparagine crystal is a wide band gap material with 4.95 eV main gap energy. DFT-GGA+TS simulations, on the other hand, produced structural parameters in very good agreement with X-ray data. The lattice parameter differences Δa, Δb, Δc between theory and experiment were as small as 0.020, 0.051, and 0.022 Å, respectively. The calculated band gap energy is smaller than the experimental data by about 15%, with a 4.23 eV indirect band gap corresponding to Z → Γ and Z → β transitions. Three other indirect band gaps of 4.30 eV, 4.32 eV, and 4.36 eV are assigned to α3 → Γ, α1 → Γ, and α2 → Γ transitions, respectively. Δ-sol computations, on the other hand, predict a main band gap of 5.00 eV, just 50 meV above the experimental value. Electronic wavefunctions mainly originating from O 2p-carboxyl, C 2p-side chain, and C 2p-carboxyl orbitals contribute most significantly to the highest valence and lowest conduction energy bands, respectively. By varying the lattice parameters from their converged equilibrium values, we show that the unit cell is less stiff along the b direction than for the a and c directions. Effective mass calculations suggest that hole transport behavior is more anisotropic than electron transport, but the mass values allow for some charge mobility except along a direction perpendicular to the molecular layers of L-asparagine which form the crystal, so anhydrous monoclinic L-asparagine crystals could behave as wide gap semiconductors. Finally, the calculations point to a high degree of optical anisotropy for the absorption and complex dielectric function, with more structured curves for incident light polarized along the 100 and 101 directions.

Band positions of Rutile surfaces and the possibility of water splitting

NASA Astrophysics Data System (ADS)

Esch, Tobit R.; Bredow, Thomas

2017-11-01

It is well known that both the band gap and the band edge positions of oxide semiconductors are important for the photocatalytic water splitting. In this study, we show that different surface terminations of the same crystalline solid lead to considerable variations of the band gaps and band edges. As an example, we investigate the low-index surfaces of rutile TiO2. A series of hybrid methods based on the PBE exchange-correlation functional, PBE0, HSE06 and HISS, are employed to study the effect of long-range exchange on the electronic properties. In aqueous solution, the oxide particles employed in photocatalysis are fully covered with water molecules. We therefore study the influence of molecularly and dissociatively adsorbed water on the band positions. It is found that water adsorption leads to significant shifts of the band edge positions due to changes of the electrostatic potential at the surface atom positions.

Optical properties of BaO added bioactive Na2O-CaO-P2O5 glasses

NASA Astrophysics Data System (ADS)

Edathazhe, Akhila B.; Shashikala, H. D.

2018-04-01

This paper deals with the effect of BaO addition on the optical properties of bioactive Na2O-CaO-P2O5 glasses for biomedical optics applications. The phosphate glasses with composition (26-x)Na2O-xBaO-29CaO-45P2O5 (x = 0, 5, 10, 15 mol%) have been prepared by melt-quenching technique at 1100°C. The refractive index of glasses increased with BaO content. The optical band gap and Urbach energy of synthesized glasses were derived from the optical absorption spectra by using UV-Visible spectrometer. The addition of 5 mol% of BaO increased the band gap energy of glasses due to the formation of ionic cross-links in the glass structure. The defect and interstitial bonds formation in theglasses decreased with BaO additions as indicated by reductions in the Urbach energy values. No such variations in the band gap and Urbach energy values of glasses were observed with BaO content from 5 to 15 mol%. The molar and oxide ion polarizability values were calculated from the band gap and molar volume of glasses. The increase in the calculated optical basicity and metallization criteria of glasses supported the rise in band gap energy values with BaO additions. As the melting temperature of glasses decreased from 1200 to 1100°C, the refractive index increased as supported by the measured density values. The band gap energy is not changed with melting temperature. The Urbach energy decreased with decrease in melting temperature in case of BaO-free Na2O-CaO-P2O5 glasses, whereas it increased in case of BaO added glasses due to the role of BaO as modifying oxide.

Inhibition of quantum size effects from surface dangling bonds: The first principles study on different morphology SiC nanowires

NASA Astrophysics Data System (ADS)

Li, Yan-Jing; Li, Shu-Long; Gong, Pei; Li, Ya-Lin; Fang, Xiao-Yong; Jia, Ya-Hui; Cao, Mao-Sheng

2018-06-01

In recent years, we investigated the structure and photoelectric properties of Silicon carbide nanowires (SiCNWs) with different morphologies and sizes by using the first-principle in density functional theory, and found a phenomenon that is opposite to quantum size effect, namely, the band gap of nanowires increases with the increase of the diameter. To reveal the nature of this phenomenon, we further carry out the passivation of SiCNWs. The results show that the hydrogenated SiCNWs are direct band gap semiconductors, and the band gap decreases with the diameter increasing, which indicates the dangling bonds of the SiCNWs suppress its quantum size effect. The optical properties of SiCNWs with different diameters before and after hydrogenated are compared, we found that these surface dangling bonds lead to spectral shift which is different with quantum size effect of SiCNWs. These results have potential scientific value to deepen the understanding of the photoelectric properties of SiCNWs and to promote the development of optoelectronic devices.

DFT investigations of the hydrogenation effect on silicene/graphene hybrids.

PubMed

Drissi, L B; Saidi, E H; Bousmina, M; Fassi-Fehri, O

2012-12-05

We report here a study on the effect of hydrogenation on a new one-atom thick material made of silicon and carbon atoms (silicene/graphene (SG) hybrid) within density functional theory. The structural, electronic and magnetic properties are investigated for non-, semi- and fully hydrogenated SG hybrids in a chair configuration and are compared with their parent materials. Calculations reveal that pure SG is a non-zero band gap semi-conductor with stable planar honeycomb structure. So mixing C and Si in an alternating manner gives another way to generate a finite band gap in one-atom thick materials. Fully hydrogenation makes the gap larger; however half chemical modification with H reduces the gap in favor of ferromagnetism order. The findings of this work open a wide spectrum of possibilities for designing SG-based nanodevices with controlled and tuned properties.

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

NASA Astrophysics Data System (ADS)

Majidi, R.; Karami, A. R.

2014-09-01

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

Pathway to oxide photovoltaics via band-structure engineering of SnO

DOE PAGES

Peng, Haowei; Bikowski, Andre; Zakutayev, Andriy; ...

2016-10-04

All-oxide photovoltaics could open rapidly scalable manufacturing routes, if only oxide materials with suitable electronic and optical properties were developed. SnO has exceptional doping and transport properties among oxides, but suffers from a strongly indirect band gap. Here, we address this shortcoming by band-structure engineering through isovalent but heterostructural alloying with divalent cations (Mg, Ca, Sr, and Zn). Furthermore, using first-principles calculations, we show that suitable band gaps and optical properties close to that of direct semiconductors are achievable, while the comparatively small effective masses are preserved in the alloys. Initial thin film synthesis and characterization support the feasibility ofmore » the approach.« less

Antimicrobial effect of TiO2 doped with Ag and Cu on Escherichia coli and Pseudomonas putida

NASA Astrophysics Data System (ADS)

Angelov, O.; Stoyanova, D.; Ivanova, I.

2016-10-01

Antimicrobial effect of TiO2 doped with Ag and Cu on Gram-negative bacteria Escherichia coli and Pseudomonas putida is studied. The thin films are deposited on glass substrates without heating during the deposition by r.f. magnetron co-sputtering of TiO2 target and pieces of Ag and Cu. The studied films, thickness about 65 nm, were as deposited and annealed (5200C, 4h, N2+5%H2, 4Pa). The as deposited thin films TiO2:Ag:Cu have band gap energy of 3.56 eV little higher than the band gap of crystalline anatase TiO2 which can be explained with the quantum effect of the granular structure of r.f. magnetron sputtered films. The annealed samples have band gap of 2.52 eV due to formation of donor levels from Ag and Cu atoms near the bottom of the conduction band. The toxic effect was determined through the classical Koch's method and the optical density measurements at λ=610 nm. The as deposited TiO2:Ag:Cu thin films demonstrate stronger inhibition effect - bactericidal for P. putida and bacteriostatic for E. coli (up to the 6th hour) in comparison with the annealed samples. The both methods of study show the same trends of the bacterial growth independently of their different sensitivity which confirms the observed effect.

Tunneling calculations for GaAs-Al(x)Ga(1-x) as graded band-gap sawtooth superlattices. Thesis

NASA Technical Reports Server (NTRS)

Forrest, Kathrine A.; Meijer, Paul H. E.

1991-01-01

Quantum mechanical tunneling calculations for sawtooth (linearly graded band-gap) and step-barrier AlGaAs superlattices were performed by means of a transfer matrix method, within the effective mass approximation. The transmission coefficient and tunneling current versus applied voltage were computed for several representative structures. Particular consideration was given to effective mass variations. The tunneling properties of step and sawtooth superlattices show some qualitative similarities. Both structures exhibit resonant tunneling, however, because they deform differently under applied fields, the J-V curves differ.

Edge effects on band gap energy in bilayer 2H-MoS{sub 2} under uniaxial strain

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dong, Liang; Wang, Jin; Dongare, Avinash M., E-mail: dongare@uconn.edu

2015-06-28

The potential of ultrathin MoS{sub 2} nanostructures for applications in electronic and optoelectronic devices requires a fundamental understanding in their electronic structure as a function of strain. Previous experimental and theoretical studies assume that an identical strain and/or stress state is always maintained in the top and bottom layers of a bilayer MoS{sub 2} film. In this study, a bilayer MoS{sub 2} supercell is constructed differently from the prototypical unit cell in order to investigate the layer-dependent electronic band gap energy in a bilayer MoS{sub 2} film under uniaxial mechanical deformations. The supercell contains an MoS{sub 2} bottom layer andmore » a relatively narrower top layer (nanoribbon with free edges) as a simplified model to simulate the as-grown bilayer MoS{sub 2} flakes with free edges observed experimentally. Our results show that the two layers have different band gap energies under a tensile uniaxial strain, although they remain mutually interacting by van der Waals interactions. The deviation in their band gap energies grows from 0 to 0.42 eV as the uniaxial strain increases from 0% to 6% under both uniaxial strain and stress conditions. The deviation, however, disappears if a compressive uniaxial strain is applied. These results demonstrate that tensile uniaxial strains applied to bilayer MoS{sub 2} films can result in distinct band gap energies in the bilayer structures. Such variations need to be accounted for when analyzing strain effects on electronic properties of bilayer or multilayered 2D materials using experimental methods or in continuum models.« less

The band gap properties of the three-component semi-infinite plate-like LRPC by using PWE/FE method

NASA Astrophysics Data System (ADS)

Qian, Denghui; Wang, Jianchun

2018-06-01

This paper applies coupled plane wave expansion and finite element (PWE/FE) method to calculate the band structure of the proposed three-component semi-infinite plate-like locally resonant phononic crystal (LRPC). In order to verify the accuracy of the result, the band structure calculated by PWE/FE method is compared to that calculated by the traditional finite element (FE) method, and the frequency range of the band gap in the band structure is compared to that of the attenuation in the transmission power spectrum. Numerical results and further analysis demonstrate that a band gap is opened by the coupling between the dominant vibrations of the rubber layer and the matrix modes. In addition, the influences of the geometry parameters on the band gap are studied and understood with the help of the simple “base-spring-mass” model, the influence of the viscidity of rubber layer on the band gap is also investigated.

A Unifying Perspective on Oxygen Vacancies in Wide Band Gap Oxides.

PubMed

Linderälv, Christopher; Lindman, Anders; Erhart, Paul

2018-01-04

Wide band gap oxides are versatile materials with numerous applications in research and technology. Many properties of these materials are intimately related to defects, with the most important defect being the oxygen vacancy. Here, using electronic structure calculations, we show that the charge transition level (CTL) and eigenstates associated with oxygen vacancies, which to a large extent determine their electronic properties, are confined to a rather narrow energy range, even while band gap and the electronic structure of the conduction band vary substantially. Vacancies are classified according to their character (deep versus shallow), which shows that the alignment of electronic eigenenergies and CTL can be understood in terms of the transition between cavity-like localized levels in the large band gap limit and strong coupling between conduction band and vacancy states for small to medium band gaps. We consider both conventional and hybrid functionals and demonstrate that the former yields results in very good agreement with the latter provided that band edge alignment is taken into account.

Width-Dependent Band Gap in Armchair Graphene Nanoribbons Reveals Fermi Level Pinning on Au(111)

PubMed Central

2017-01-01

We report the energy level alignment evolution of valence and conduction bands of armchair-oriented graphene nanoribbons (aGNR) as their band gap shrinks with increasing width. We use 4,4″-dibromo-para-terphenyl as the molecular precursor on Au(111) to form extended poly-para-phenylene nanowires, which can subsequently be fused sideways to form atomically precise aGNRs of varying widths. We measure the frontier bands by means of scanning tunneling spectroscopy, corroborating that the nanoribbon’s band gap is inversely proportional to their width. Interestingly, valence bands are found to show Fermi level pinning as the band gap decreases below a threshold value around 1.7 eV. Such behavior is of critical importance to understand the properties of potential contacts in GNR-based devices. Our measurements further reveal a particularly interesting system for studying Fermi level pinning by modifying an adsorbate’s band gap while maintaining an almost unchanged interface chemistry defined by substrate and adsorbate. PMID:29049879

Core x-ray spectra in semiconductors and the Mahan-Nozieres-De Dominicis model

NASA Astrophysics Data System (ADS)

Livins, Peteris

1998-10-01

The Mahan-Nozières-De Dominicis (MND) model of core x-ray spectra is examined for semiconductors. Due to the finite band gap, the Anderson orthogonality does not occur, and thus spectra near the band edge can be calculated without the shakeup contribution. For semiconductors, and not only for metals, we investigate whether the remaining many-particle dynamic exchange effect of the MND model, or so-called replacement, can significantly alter x-ray spectral shapes near the band edge from those obtained from a straightforward final-state rule. For both emission and absorption, in the absence of shakeup, an exact formulation suitable for materials with band structure is discussed. A numerical model for a semiconductor with a 1-eV band gap demonstrates the band-edge modifications, and shows a 50% effect at the band edge, indicating that this dynamic exchange effect can be significant and should be considered in any specific emission or absorption calculation for a semiconductor. Although the ineffectiveness of the orthogonality theorem in semiconductors is emphasized, a suppression near the band edge also remains a possibility. Included is a discussion on the breakdown of the final-state rule. In addition, connection is made to the determinantal approach of Ohtaka and Tanabe.

Bandgap Engineering of Lead-Free Double Perovskite Cs2 AgBiBr6 through Trivalent Metal Alloying.

PubMed

Du, Ke-Zhao; Meng, Weiwei; Wang, Xiaoming; Yan, Yanfa; Mitzi, David B

2017-07-03

The double perovskite family, A 2 M I M III X 6 , is a promising route to overcome the lead toxicity issue confronting the current photovoltaic (PV) standout, CH 3 NH 3 PbI 3 . Given the generally large indirect band gap within most known double perovskites, band-gap engineering provides an important approach for targeting outstanding PV performance within this family. Using Cs 2 AgBiBr 6 as host, band-gap engineering through alloying of In III /Sb III has been demonstrated in the current work. Cs 2 Ag(Bi 1-x M x )Br 6 (M=In, Sb) accommodates up to 75 % In III with increased band gap, and up to 37.5 % Sb III with reduced band gap; that is, enabling ca. 0.41 eV band gap modulation through introduction of the two metals, with smallest value of 1.86 eV for Cs 2 Ag(Bi 0.625 Sb 0.375 )Br 6 . Band structure calculations indicate that opposite band gap shift directions associated with Sb/In substitution arise from different atomic configurations for these atoms. Associated photoluminescence and environmental stability of the three-metal systems are also assessed. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Investigation of light induced effect on density of states of Pb doped CdSe thin films

NASA Astrophysics Data System (ADS)

Kaur, Jagdish; Singh, Baljinder; Tripathi, S. K.

2016-05-01

Thin films of Pb doped CdSe are deposited on the glass substrates by thermal evaporation technique using inert gas condensation method. The prepared thin films are light soaked under vacuum of 2×10-3 mbar for two hour. The absorption coefficient in the sub-band gap region has been studied using Constant Photocurrent Method (CPM). The absorption coefficient in the sub-band gap region follows an exponential Urbach tail. The value of Urbach energy and number density of defect states have been calculated from the absorption coefficient in the sub-band gap region and found to increase after light soaking treatment. The energy distribution of the occupied density of states below Fermi level has been evaluated using derivative procedure of the absorption coefficient.

Effect of thermal annealing on structure and optical band gap of amorphous Se{sub 72}Te{sub 25}Sb{sub 3} thin films

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dwivedi, D. K., E-mail: dwivedidkphys@rediffmail.com; Pathak, H. P., E-mail: dwivedidkphys@rediffmail.com; Shukla, Nitesh

2014-04-24

Thin films of a−Se{sub 72}Te{sub 25}Sb{sub 3} were prepared by vacuum evaporation technique in a base pressure of 10{sup −6} Torr on to well cleaned glass substrate. a−Se{sub 72}Te{sub 25}Sb{sub 3} thin films were annealed at different temperatures below their crystallization temperatures for 2h. The structural analysis of the films has been investigated using X-ray diffraction technique. The optical band gap of as prepared and annealed films as a function of photon energy in the wavelength range 400–1100 nm has been studied. It has been found that the optical band gap decreases with increasing annealing temperatures in the present system.

Low-frequency vibration isolation in sandwich plates by piezoelectric shunting arrays

NASA Astrophysics Data System (ADS)

Chen, Shengbing; Wang, Gang; Song, Yubao

2016-12-01

Piezoelectric shunting arrays are proposed to isolate low-frequency vibrations transmitted in sandwich plates. The performance is characterized through application of finite element method. The numerical result shows that a complete band gap, whose width is about 20 Hz, is produced in the desired low-frequency ranges. The band gap is induced by local resonances of the shunting circuits, whose location is strongly related to the inductance, while the resistance can broaden the band gap to some extent. Vibration experiments are conducted on a 1200 × 1000 × 15 mm aluminum honeycomb plate with two arrays of 5 × 5 shunted piezoelectric patches bonded on the surface panels. Significant attenuation is found in the experimental results, which agree well with the theoretical predictions. Consequently, the proposed idea is feasible and effective.

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

NASA Astrophysics Data System (ADS)

Chourasia, Ritesh Kumar; Singh, Vivek

2018-04-01

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

Calculation of optical band gaps of a-Si:H thin films by ellipsometry and UV-Vis spectrophotometry

NASA Astrophysics Data System (ADS)

Qiu, Yijiao; Li, Wei; Wu, Maoyang; Fu, Junwei; Jiang, Yadong

2010-10-01

Hydrogenated amorphous silicon (a-Si:H) thin films doped with Phosphorus (P) and Nitrogen (N) were deposited by radio frequency plasma enhanced chemical vapor deposition (RF-PECVD). The optical band gaps of the thin films obtained through either changing the gas pressure (P-doped only) or adulterating nitrogen concentration (with fixed P content) were investigated by means of Ellipsometric and Ultraviolet-Visible (UV-Vis) spectroscopy, respectively. Tauc formula was used in calculating the optical band gaps of the thin films in both methods. The results show that Ellipsometry and UV-Vis spectrophotometry can be applied in the research of the optical properties of a-Si:H thin films experimentally. Both methods reflect the variation law of the optical band gaps caused by CVD process parameters, i.e., the optical band gap of the a-Si:H thin films is increased with the rise of the gas pressure or the nitrogen concentration respectively. The difference in optical band gaps of the doped a-Si:H thin films calculated by Ellipsometry or UV-Vis spectrophotometry are not so great that they both can be used to measure the optical band gaps of the thin films in practical applications.

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

PubMed

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

2014-08-01

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

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.

Band structures in fractal grading porous phononic crystals

NASA Astrophysics Data System (ADS)

Wang, Kai; Liu, Ying; Liang, Tianshu; Wang, Bin

2018-05-01

In this paper, a new grading porous structure is introduced based on a Sierpinski triangle routine, and wave propagation in this fractal grading porous phononic crystal is investigated. The influences of fractal hierarchy and porosity on the band structures in fractal graidng porous phononic crystals are clarified. Vibration modes of unit cell at absolute band gap edges are given to manifest formation mechanism of absolute band gaps. The results show that absolute band gaps are easy to form in fractal structures comparatively to the normal ones with the same porosity. Structures with higher fractal hierarchies benefit multiple wider absolute band gaps. This work provides useful guidance in design of fractal porous phononic crystals.

Designer Disordered Complex Media: Hyperuniform Photonic and Phononic Band Gap Materials

NASA Astrophysics Data System (ADS)

Amoah, Timothy

In this thesis we investigate designer disordered complex media for photonics and phononics applications. Initially we focus on the photonic properties and we analyse hyperuniform disordered structures (HUDS) using numerical simulations. Photonic HUDS are a new class of photonic solids, which display large, isotropic photonic band gaps (PBG) comparable in size to the ones found in photonic crystals (PC). We review their complex interference properties, including the origin of PBGs and potential applications. HUDS combine advantages of both isotropy due to disorder (absence of long-range order) and controlled scattering properties from uniform local topology due to hyperuniformity (constrained disorder). The existence of large band gaps in HUDS contradicts the longstanding intuition that Bragg scattering and long-range translational order is required in PBG formation, and demonstrates that interactions between Mie-like local resonances and multiple scattering can induce on their own PBGs. The discussion is extended to finite height effects of planar architectures such as pseudo-band-gaps in photonic slabs as well as the vertical confinement in the presence of disorder. The particular case of a silicon-on-insulator compatible hyperuniform disordered network structure is considered for TE polarised light. We address technologically realisable designs of HUDS including localisation of light in point-defect-like optical cavities and the guiding of light in freeform PC waveguide analogues. Using finite-difference time domain and band structure computer simulations, we show that it is possible to construct optical cavities in planar hyperuniform disordered solids with isotropic band gaps that effciently confine TE polarised radiation. We thus demonstrate that HUDS are a promising general-purpose design platform for integrated optical micro-circuitry. After analysing HUDS for photonic applications we investigate them in the context of elastic waves towards phononics applications. We demonstrate the first phononic band gaps (PnBG) for HUDS. We find that PnBGs in phononic HUDS can confine and guide elastic waves similar to photonic HUDS for EM radiation.

Electronic structure and defect properties of selenophosphate Pb2P2Se6 for γ-ray detection

NASA Astrophysics Data System (ADS)

Kontsevoi, Oleg Y.; Im, Jino; Wessels, Bruce W.; Kanatzidis, Mercouri G.; Freeman, Arthur J.

Heavy metal chalco-phosphate Pb2P2Se6 has shown a significant promise as an X-ray and γ-ray detector material. To assess the fundamental physical properties important for its performance as detector, theoretical calculations were performed for the electronic structure, band gaps, electron and hole effective masses, and static dielectric constants. The calculations were based on first-principles density functional theory (DFT) and employ the highly precise full potential linearized augmented plane wave method and the projector augmented wave method and include nonlocal exchange-correlation functionals to overcome the band gap underestimation in DFT calculations. The calculations show that Pb2P2Se6 is an indirect band gap material with the calculated band gap of 2.0 eV, has small effective masses, which could result in a good carrier mobility-lifetime product μτ , and a very high static dielectric constant, which could lead to high mobility of carriers by screening of charged scattering centers. We further investigated a large set of native defects in Pb2P2Se6 to determine the optimal growth conditions for application as γ-ray detectors. The results suggest that the prevalent intrinsic defects are selenium vacancies, followed by lead vacancies, then phosphorus vacancies and antisite defects. The effect of various chemical environments on defect properties was examined and the optimal conditions for material synthesis were suggested. Supported by DHS (Grant No. 2014-DN-077-ARI086-01).

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

PubMed

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

2018-04-11

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

Effect of U on the electronic properties of neodymium gallate (NdGaO3): theoretical and experimental studies.

PubMed

Reshak, Ali Hussain; Piasecki, M; Auluck, S; Kityk, I V; Khenata, R; Andriyevsky, B; Cobet, C; Esser, N; Majchrowski, A; Swirkowicz, M; Diduszko, R; Szyrski, W

2009-11-19

We have performed a density functional calculation for the centrosymmetric neodymium gallate using a full-potential linear augmented plane wave method with the LDA and LDA+U exchange correlation. In particular, we explored the influence of U on the band dispersion and optical transitions. Our calculations show that U = 0.55 Ry gives the best agreement with our ellipsometry data taken in the VUV spectral range with a synchrotron source. Our LDA+U (U = 0.55) calculation shows that the valence band maximum (VBM) is located at T and the conduction band minimum (CBM) is located at the center of the Brillouin zone, resulting in a wide indirect energy band gap of about 3.8 eV in excellent agreement with our experiment. The partial density of states show that the upper valence band originates predominantly from Nd-f and O-p states, with a small admixture of Nd-s/p and Ga-p B-p states, while the lower conduction band prevailingly originates from the Nd-f and Nd-d terms with a small contribution of O-p-Ga-s/p states. The Nd-f states in the upper valence band and lower conduction band have a significant influence on the energy band gap dispersion which is illustrated by our calculations. The calculated frequency dependent optical properties show a small positive uniaxial anisotropy.

Effect of particle size on band gap and DC electrical conductivity of TiO2 nanomaterial

NASA Astrophysics Data System (ADS)

Avinash, B. S.; Chaturmukha, V. S.; Jayanna, H. S.; Naveen, C. S.; Rajeeva, M. P.; Harish, B. M.; Suresh, S.; Lamani, Ashok R.

2016-05-01

Materials reduced to the Nano scale can exhibit different properties compared to what they exhibit on a micro scale, enabling unique applications. When TiO2 is reduced to Nano scale it shows unique properties, of which the electrical aspect is highly important. This paper presents increase in the energy gap and decrease in conductivity with decrease in particle size of pure Nano TiO2 synthesized by hydrolysis and peptization of titanium isopropoxide. Aqueous solution with various pH and peptizing the resultant suspension will form Nano TiO2 at different particle sizes. As the pH of the solution is made acidic reduction in the particle size is observed. And it is confirmed from XRD using Scherer formula and SEM, as prepared samples are studied for UV absorbance, and DC conductivity from room temperature to 400°C. From the tauc plot it was observed, and calculated the energy band gap increases as the particle size decreases and shown TiO2 is direct band gap. From Arrhenius plot clearly we encountered, decrease in the conductivity for the decrease in particle size due to hopping of charge carriers and it is evident that, we can tailor the band gap by varying particle size.

Probing optical band gaps at the nanoscale in NiFe₂O₄ and CoFe₂O₄ epitaxial films by high resolution electron energy loss spectroscopy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dileep, K.; Loukya, B.; Datta, R., E-mail: ranjan@jncasr.ac.in

2014-09-14

Nanoscale optical band gap variations in epitaxial thin films of two different spinel ferrites, i.e., NiFe₂O₄ (NFO) and CoFe₂O₄ (CFO), have been investigated by spatially resolved high resolution electron energy loss spectroscopy. Experimentally, both NFO and CFO show indirect/direct band gaps around 1.52 eV/2.74 and 2.3 eV, and 1.3 eV/2.31 eV, respectively, for the ideal inverse spinel configuration with considerable standard deviation in the band gap values for CFO due to various levels of deviation from the ideal inverse spinel structure. Direct probing of the regions in both the systems with tetrahedral A site cation vacancy, which is distinct frommore » the ideal inverse spinel configuration, shows significantly smaller band gap values. The experimental results are supported by the density functional theory based modified Becke-Johnson exchange correlation potential calculated band gap values for the different cation configurations.« less

Electronic Band Structure Tuning of Highly-Mismatched-Alloys for Energy Conversion Applications

NASA Astrophysics Data System (ADS)

Ting, Min

Highly-mismatched alloys: ZnO1-xTe x and GaN1-xSb x are discussed within the context of finding the suitable material for a cost-effective Si-based tandem solar cell (SBTSC). SBTSC is an attractive concept for breaking through the energy conversion efficiency theoretical limit of a single junction solar cell. Combining with a material of 1.8 eV band gap, SBTSC can theoretically achieve energy conversion efficiency > 45%. ZnO and GaN are wide band gap semiconductors. Alloying Te in ZnO and alloying Sb in GaN result in large band gap reduction to < 2 eV from 3.3 eV and 3.4 eV respectively. The band gap reduction is majorly achieved by the upward shift of valence band (VB). Incorporating Te in ZnO modifies the VB of ZnO through the valence-band anticrossing (VBAC) interaction between localized Te states and ZnO VB delocalized states, which forms a Te-derived VB at 1 eV above the host VB. Similar band structure modification is resulted from alloying Sb in GaN. Zn1-xTex and GaN 1-xSbx thin films are synthesized across the whole composition range by pulsed laser deposition (PLD) and low temperature molecular beam epitaxy (LT-MBE) respectively. The electronic band edges of these alloys are measured by synchrotron X-ray absorption, emission, and the X-ray photoelectron spectroscopies. Modeling the optical absorption coefficient with the band anticrossing (BAC) model revealed that the Te and Sb defect levels to be at 0.99 eV and 1.2 eV above the VB of ZnO and GaN respectively. Electrically, Zn1-xTex is readily n-type conductive and GaN1-xSbx is strongly p-type conductive. A heterojunction device of p-type GaN 0.93Sb0.07 with n-type ZnO0.77Te0.93 upper cell (band gap at 1.8 eV) on Si bottom cell is proposed as a promising SBTSC device.

Two-dimensional n -InSe/p -GeSe(SnS) van der Waals heterojunctions: High carrier mobility and broadband performance

NASA Astrophysics Data System (ADS)

Xia, Cong-xin; Du, Juan; Huang, Xiao-wei; Xiao, Wen-bo; Xiong, Wen-qi; Wang, Tian-xing; Wei, Zhong-ming; Jia, Yu; Shi, Jun-jie; Li, Jing-bo

2018-03-01

Recently, constructing van der Waals (vdW) heterojunctions by stacking different two-dimensional (2D) materials has been considered to be effective strategy to obtain the desired properties. Here, through first-principles calculations, we find theoretically that the 2D n -InSe/p -GeSe(SnS) vdW heterojunctions are the direct-band-gap semiconductor with typical type-II band alignment, facilitating the effective separation of photogenerated electron and hole pairs. Moreover, they possess the high optical absorption strength (˜105 ), broad spectrum width, and excellent carrier mobility (˜103c m2V-1s-1 ). Interestingly, under the influences of the interlayer coupling and external electric field, the characteristics of type-II band alignment is robust, while the band-gap values and band offset are tunable. These results indicate that 2D n -InSe/p -GeSe(SnS) heterojunctions possess excellent optoelectronic and transport properties, and thus can become good candidates for next-generation optoelectronic nanodevices.

Strain-induced topological quantum phase transition in phosphorene oxide

NASA Astrophysics Data System (ADS)

Kang, Seoung-Hun; Park, Jejune; Woo, Sungjong; Kwon, Young-Kyun

Using ab initio density functional theory, we investigate the structural stability and electronic properties of phosphorene oxides (POx) with different oxygen compositions x. A variety of configurations are modeled and optimized geometrically to search for the equilibrium structure for each x value. Our electronic structure calculations on the equilibrium configuration obtained for each x reveal that the band gap tends to increase with the oxygen composition of x < 0.5, and then to decrease with x > 0.5. We further explore the strain effect on the electronic structure of the fully oxidized phosphorene, PO, with x = 1. At a particular strain without spin-orbit coupling (SOC) is observed a band gap closure near the Γ point in the k space. We further find the strain in tandem with SOC induces an interesting band inversion with a reopened very small band gap (5 meV), and thus gives rise to a topological quantum phase transition from a normal insulator to a topological insulator. Such a topological phase transition is confirmed by the wave function analysis and the band topology identified by the Z2 invariant calculation.

First principles study of the electronic properties and band gap modulation of two-dimensional phosphorene monolayer: Effect of strain engineering

NASA Astrophysics Data System (ADS)

Phuc, Huynh V.; Hieu, Nguyen N.; Ilyasov, Victor V.; Phuong, Le T. T.; Nguyen, Chuong V.

2018-06-01

The effect of strain on the structural and electronic properties of monolayer phosphorene is studied by using first-principle calculations based on the density functional theory. The intra- and inter-bond length and bond angle for monolayer phosphorene is also evaluated. The intra- and inter-bond length and the bond angle for phosphorene show an opposite tendency under different directions of the applied strain. At the equilibrium state, monolayer phosphorene is a semiconductor with a direct band gap at the Γ-point of 0.91 eV. A direct-indirect band gap transition is found in monolayer phosphorene when both the compression and tensile strain are simultaneously applied along both zigzag and armchair directions. Under the applied compression strain, a semiconductor-metal transition for monolayer phosphorene is observed at -13% and -10% along armchair and zigzag direction, respectively. The direct-indirect and phase transition will largely constrain application of monolayer phosphorene to electronic and optical devices.

Electronic transport in disordered MoS2 nanoribbons

NASA Astrophysics Data System (ADS)

Ridolfi, Emilia; Lima, Leandro R. F.; Mucciolo, Eduardo R.; Lewenkopf, Caio H.

2017-01-01

We study the electronic structure and transport properties of zigzag and armchair monolayer molybdenum disulfide nanoribbons using an 11-band tight-binding model that accurately reproduces the material's bulk band structure near the band gap. We study the electronic properties of pristine zigzag and armchair nanoribbons, paying particular attention to the edges states that appear within the MoS2 bulk gap. By analyzing both their orbital composition and their local density of states, we find that in zigzag-terminated nanoribbons these states can be localized at a single edge for certain energies independent of the nanoribbon width. We also study the effects of disorder in these systems using the recursive Green's function technique. We show that for the zigzag nanoribbons, the conductance due to the edge states is strongly suppressed by short-range disorder such as vacancies. In contrast, the local density of states still shows edge localization. We also show that long-range disorder has a small effect on the transport properties of nanoribbons within the bulk gap energy window.

Magnetic-field-induced crossover from the inverse Faraday effect to the optical orientation in EuTe

NASA Astrophysics Data System (ADS)

Pavlov, V. V.; Pisarev, R. V.; Nefedov, S. G.; Akimov, I. A.; Yakovlev, D. R.; Bayer, M.; Henriques, A. B.; Rappl, P. H. O.; Abramof, E.

2018-05-01

A time-resolved optical pump-probe technique has been applied for studying the ultrafast dynamics in the magnetic semiconductor EuTe near the absorption band gap. We show that application of external magnetic field up to 6 T results in crossover from the inverse Faraday effect taking place on the femtosecond time scale to the optical orientation phenomenon with an evolution in the picosecond time domain. We propose a model which includes both these processes, possessing different spectral and temporal properties. The circularly polarized optical pumping induces the electronic transition 4 f 7 5 d 0 → 4 f 6 5 d 1 forming the absorption band gap in EuTe. The observed crossover is related to a strong magnetic-field shift of the band gap in EuTe at low temperatures. It was found that manipulation of spin states on intrinsic defect levels takes place on a time scale of 19 ps in the applied magnetic field of 6 T.

Effects of strong interactions in a half-metallic magnet: A determinant quantum Monte Carlo study

DOE PAGES

Jiang, M.; Pickett, W. E.; Scalettar, R. T.

2013-04-03

Understanding the effects of electron-electron interactions in half-metallic magnets (HMs), which have band structures with one gapped spin channel and one metallic channel, poses fundamental theoretical issues as well as having importance for their potential applications. Here we use determinant quantum Monte Carlo to study the impacts of an on-site Hubbard interaction U, finite temperature, and an external (Zeeman) magnetic field on a bilayer tight-binding model which is a half-metal in the absence of interactions, by calculating the spectral density, conductivity, spin polarization of carriers, and local magnetic properties. We quantify the effect of U on the degree of thermalmore » depolarization, and follow relative band shifts and monitor when significant gap states appear, each of which can degrade the HM character. For this model, Zeeman coupling induces, at fixed particle number, two successive transitions: compensated half-metal with spin-down band gap → metallic ferromagnet → saturated ferromagnetic insulator. However, over much of the more relevant parameter regime, the half-metallic properties are rather robust to U.« less

Band Gap Optimization Design of Photonic Crystals Material

NASA Astrophysics Data System (ADS)

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

2017-12-01

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

Fabrication of photonic band gap materials

DOEpatents

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

2002-01-15

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

Effect of Age on Silent Gap Discrimination in Synthetic Speech Stimuli.

ERIC Educational Resources Information Center

Lister, Jennifer; Tarver, Kenton

2004-01-01

The difficulty that older listeners experience understanding conversational speech may be related to their limited ability to use information present in the silent intervals (i.e., temporal gaps) between dynamic speech sounds. When temporal gaps are present between nonspeech stimuli that are spectrally invariant (e.g., noise bands or sinusoids),…

Effect of substrates and thickness on optical properties in atomic layer deposition grown ZnO thin films

NASA Astrophysics Data System (ADS)

Pal, Dipayan; Singhal, Jaya; Mathur, Aakash; Singh, Ajaib; Dutta, Surjendu; Zollner, Stefan; Chattopadhyay, Sudeshna

2017-11-01

Atomic Layer Deposition technique was used to grow high quality, very low roughness, crystalline, Zinc Oxide (ZnO) thin films on silicon (Si) and fused quartz (SiO2) substrates to study the optical properties. Spectroscopic ellipsometry results of ZnO/Si system, staggered type-II quantum well, demonstrate that there is a significant drop in the magnitudes of both the real and imaginary parts of complex dielectric constants and in near-band gap absorption along with a blue shift of the absorption edge with decreasing film thickness at and below ∼20 nm. Conversely, UV-vis absorption spectroscopy of ZnO/SiO2, thin type-I quantum well, consisting of a narrower-band gap semiconductor grown on a wider-band gap (insulator) substrate, shows the similar thickness dependent blue-shift of the absorption edge but with an increase in the magnitude of near-band gap absorption with decreasing film thickness. Thickness dependent blue shift, energy vs. 1/d2, in two different systems, ZnO/Si and ZnO/SiO2, show a difference in their slopes. The observed phenomena can be consistently explained by the corresponding exciton (or carrier/s) deconfinement and confinement effects at the ZnO/Si and ZnO/SiO2 interface respectively, where Tanguy-Elliott amplitude pre-factor plays the key role through the electron-hole overlap factor at the interface.

The optical response of monolayer, few-layer and bulk tungsten disulfide.

PubMed

Molas, Maciej R; Nogajewski, Karol; Slobodeniuk, Artur O; Binder, Johannes; Bartos, Miroslav; Potemski, Marek

2017-09-14

We present a comprehensive optical study of thin flakes of tungsten disulfide (WS 2 ) with thickness ranging from mono- to octalayer and in the bulk limit. It is shown that the optical band-gap absorption of monolayer WS 2 is governed by competing resonances arising from one neutral and two distinct negatively charged excitons whose contributions to the overall absorption of light vary as a function of temperature and carrier concentration. The photoluminescence response of monolayer WS 2 is found to be largely dominated by disorder/impurity- and/or phonon-assisted recombination processes. The indirect band-gap luminescence in multilayer WS 2 turns out to be a phonon-mediated process whose energy evolution with the number of layers surprisingly follows a simple model of a two-dimensional confinement. The energy position of the direct band-gap response (A and B resonances) is only weakly dependent on the layer thickness, which underlines an approximate compensation of the effect of the reduction of the exciton binding energy by the shrinkage of the apparent band gap. The A-exciton absorption-type spectra in multilayer WS 2 display a non-trivial fine structure which results from the specific hybridization of the electronic states in the vicinity of the K-point of the Brillouin zone. The effects of temperature on the absorption-like and photoluminescence spectra of various WS 2 layers are also quantified.

Effects on the magnetic and optical properties of Co-doped ZnO at different electronic states

NASA Astrophysics Data System (ADS)

Huo, Qingyu; Xu, Zhenchao; Qu, Linfeng

2017-12-01

Both blue and red shifts in the absorption spectrum of Co-doped ZnO have been reported at a similar concentration range of doped Co. Moreover, the sources of magnetism of Co-doped ZnO are controversial. To solve these problems, the geometry optimization and energy of different Co-doped ZnO systems were calculated at the states of electron spin polarization and nonspin polarization by adopting plane-wave ultra-soft pseudopotential technology based on density function theory. At the state of electron nonspin polarization, the total energies increased as the concentration of Co-doped increased. The doped systems also became unstable. The formation energies increased and doping became difficult. Furthermore, the band gaps widened and the absorption spectrum exhibited a blue shift. The band gaps were corrected by local-density approximation + U at the state of electron spin polarization. The magnetic moments of the doped systems weakened as the concentration of doped Co increased. The magnetic moments were derived from the coupling effects of sp-d. The band gaps narrowed and the absorption spectrum exhibited a red shift. The inconsistencies of the band gaps and absorption spectrum at the states of electron spin polarization and nonspin polarization were first discovered in this research, and the sources of Co-doped ZnO magnetism were also reinterpreted.

Effect of annealing temperature on the photoluminescence and scintillation properties of ZnO nanorods

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kurudirek, Sinem V.; Menkara, H.; Klein, Benjamin D. B.

2018-01-01

The effect of the annealing to enhance the photoluminescence (PL) and scintillation properties, as determined by pulse height distribution of alpha particle irradiation, has been investigated for solution grown ZnO nanorods For this investigation the ZnO nanorod arrays were grown on glass for 22 h at 95 ◦ C as a substrate using a solution based hydrothermal technique. The samples were first annealed for different times (30, 60, 90 and 120 min) at 300 ◦ C and then at different temperatures (100 ◦ C–600 ◦ C) in order to determine the optimum annealing time and temperature, respectively. Before annealing, themore » ZnO nanorod arrays showed a broad yellow–orange visible and near-band gap UV emission peaks. After annealing in a forming gas atmosphere, the intensity of the sub-band gap PL was significantly reduced and the near-band gap PL emission intensity correspondingly increased (especially at temperatures higher than 100 ◦ C). Based on the ratio of the peak intensity ratio before and after annealing, it was concluded that samples at 350 ◦ C for 90 min resulted in the best near-band gap PL emission. Similarly, the analysis of the pulse height spectrum resulting from alpha particles revealed that ZnO nanorod arrays similarly annealed at 350 ◦ C for 90 min exhibited the highest scintillation response.« less

Band gap and electronic structure of MgSiN2

NASA Astrophysics Data System (ADS)

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

2014-09-01

Density functional theory calculations and electron energy loss spectroscopy indicate that the electronic structure of ordered orthorhombic MgSiN2 is similar to that of wurtzite AlN. A band gap of 5.7 eV was calculated for both MgSiN2 (indirect) and AlN (direct) using the Heyd-Scuseria-Ernzerhof approximation. Correction with respect to the experimental room-temperature band gap of AlN indicates that the true band gap of MgSiN2 is 6.2 eV. MgSiN2 has an additional direct gap of 6.3 eV at the Γ point.

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jandieri, K., E-mail: kakhaber.jandieri@physik.uni-marburg.de; Ludewig, P.; Wegele, T.

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.

Functionalized Thallium Antimony Films as Excellent Candidates for Large-Gap Quantum Spin Hall Insulator

PubMed Central

Zhang, Run-wu; Zhang, Chang-wen; Ji, Wei-xiao; Li, Sheng-shi; Yan, Shi-shen; Li, Ping; Wang, Pei-ji

2016-01-01

Group III-V films are of great importance for their potential application in spintronics and quantum computing. Search for two-dimensional III-V films with a nontrivial large-gap are quite crucial for the realization of dissipationless transport edge channels using quantum spin Hall (QSH) effects. Here we use first-principles calculations to predict a class of large-gap QSH insulators in functionalized TlSb monolayers (TlSbX2; (X = H, F, Cl, Br, I)), with sizable bulk gaps as large as 0.22 ~ 0.40 eV. The QSH state is identified by Z2 topological invariant together with helical edge states induced by spin-orbit coupling (SOC). Noticeably, the inverted band gap in the nontrivial states can be effectively tuned by the electric field and strain. Additionally, these films on BN substrate also maintain a nontrivial QSH state, which harbors a Dirac cone lying within the band gap. These findings may shed new light in future design and fabrication of QSH insulators based on two-dimensional honeycomb lattices in spintronics. PMID:26882865

Functionalized Thallium Antimony Films as Excellent Candidates for Large-Gap Quantum Spin Hall Insulator.

PubMed

Zhang, Run-wu; Zhang, Chang-wen; Ji, Wei-xiao; Li, Sheng-shi; Yan, Shi-shen; Li, Ping; Wang, Pei-ji

2016-02-17

Group III-V films are of great importance for their potential application in spintronics and quantum computing. Search for two-dimensional III-V films with a nontrivial large-gap are quite crucial for the realization of dissipationless transport edge channels using quantum spin Hall (QSH) effects. Here we use first-principles calculations to predict a class of large-gap QSH insulators in functionalized TlSb monolayers (TlSbX2; (X = H, F, Cl, Br, I)), with sizable bulk gaps as large as 0.22~0.40 eV. The QSH state is identified by Z2 topological invariant together with helical edge states induced by spin-orbit coupling (SOC). Noticeably, the inverted band gap in the nontrivial states can be effectively tuned by the electric field and strain. Additionally, these films on BN substrate also maintain a nontrivial QSH state, which harbors a Dirac cone lying within the band gap. These findings may shed new light in future design and fabrication of QSH insulators based on two-dimensional honeycomb lattices in spintronics.

Band gap scaling laws in group IV nanotubes.

PubMed

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.

Electron and hole photoemission detection for band offset determination of tunnel field-effect transistor heterojunctions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Wei; Key Laboratory for the Physics and Chemistry of Nanodevices and Department of Electronics, Peking University, Beijing 100871; Zhang, Qin

2014-11-24

We report experimental methods to ascertain a complete energy band alignment of a broken-gap tunnel field-effect transistor based on an InAs/GaSb hetero-junction. By using graphene as an optically transparent electrode, both the electron and hole barrier heights at the InAs/GaSb interface can be quantified. For a Al{sub 2}O{sub 3}/InAs/GaSb layer structure, the barrier height from the top of the InAs and GaSb valence bands to the bottom of the Al{sub 2}O{sub 3} conduction band is inferred from electron emission whereas hole emissions reveal the barrier height from the top of the Al{sub 2}O{sub 3} valence band to the bottom ofmore » the InAs and GaSb conduction bands. Subsequently, the offset parameter at the broken gap InAs/GaSb interface is extracted and thus can be used to facilitate the development of predicted models of electron quantum tunneling efficiency and transistor performance.« less

Understanding band gaps of solids in generalized Kohn-Sham theory.

PubMed

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

PubMed Central

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

H-fractal seismic metamaterial with broadband low-frequency bandgaps

NASA Astrophysics Data System (ADS)

Du, Qiujiao; Zeng, Yi; Xu, Yang; Yang, Hongwu; Zeng, Zuoxun

2018-03-01

The application of metamaterial in civil engineering to achieve isolation of a building by controlling the propagation of seismic waves is a substantial challenge because seismic waves, a superposition of longitudinal and shear waves, are more complex than electromagnetic and acoustic waves. In this paper, we design a broadband seismic metamaterial based on H-shaped fractal pillars and report numerical simulation of band structures for seismic surface waves propagating. Comparative study on the band structures of H-fractal seismic metamaterials with different levels shows that a new level of fractal structure creates new band gap, widens the total band gaps and shifts the same band gap towards lower frequencies. Moreover, the vibration modes for H-fractal seismic metamaterials are computed and analyzed to clarify the mechanism of widening band gaps. A numerical investigation of seismic surface waves propagation on a 2D array of fractal unit cells on the surface of semi-infinite substrate is proposed to show the efficiency of earthquake shielding in multiple complete band gaps.

Electronic band structure of ReS2 by high-resolution angle-resolved photoemission spectroscopy

NASA Astrophysics Data System (ADS)

Webb, James L.; Hart, Lewis S.; Wolverson, Daniel; Chen, Chaoyu; Avila, Jose; Asensio, Maria C.

2017-09-01

The rhenium-based transition metal dichalcogenides (TMDs) are atypical of the TMD family due to their highly anisotropic crystalline structure and are recognized as promising materials for two-dimensional heterostructure devices. The nature of the band gap (direct or indirect) for bulk, few-, and single-layer forms of ReS2 is of particular interest, due to its comparatively weak interplanar interaction. However, the degree of interlayer interaction and the question of whether a transition from indirect to direct gap is observed on reducing thickness (as in other TMDs) are controversial. We present a direct determination of the valence band structure of bulk ReS2 using high-resolution angle-resolved photoemission spectroscopy. We find a clear in-plane anisotropy due to the presence of chains of Re atoms, with a strongly directional effective mass which is larger in the direction orthogonal to the Re chains (2.2 me ) than along them (1.6 me ). An appreciable interplane interaction results in an experimentally measured difference of ≈100 -200 meV between the valence band maxima at the Z point (0,0,1/2 ) and the Γ point (0,0,0) of the three-dimensional Brillouin zone. This leads to a direct gap at Z and a close-lying but larger gap at Γ , implying that bulk ReS2 is marginally indirect. This may account for recent conflicting transport and photoluminescence measurements and the resulting uncertainty about the nature of the band gap in this material.

Role of Fe doping in tuning the band gap of TiO2 for photo-oxidation induced cytotoxicity paradigm

PubMed Central

George, Saji; Pokhrel, Suman; Ji, Zhaoxia; Henderson, Bryana L.; Xia, Tian; Li, LinJiang; Zink, Jeffrey I.; Nel, André E.; Mädler, Lutz

2014-01-01

UV-Light induced electron-hole (e−/h+) pair generation and free radical production in TiO2 based nanoparticles is a major conceptual paradigm for biological injury. However, to date, this hypothesis has been difficult to experimentally verify due to the high energy of UV light that is intrinsically highly toxic to biological systems. Here, a versatile flame spray pyrolysis (FSP) synthetic process has been exploited to synthesize a library of iron doped (0–10 at wt%) TiO2 nanoparticles. These particles have been tested for photoactivation-mediated cytotoxicity using near-visible light exposure. The reduction in TiO2 band gap energy with incremental levels of Fe loading maintained the nanoparticle crystalline structure in spite of homogeneous Fe distribution (demonstrated by XRD, HRTEM, SAED, EFTEM, and EELS). Photochemical studies showed that band gap energy was reciprocally tuned proportional to the Fe content. The photo-oxidation capability of Fe-doped TiO2 was found to increase during near-visible light exposure. Use of a macrophage cell line to evaluate cytotoxic and ROS production showed increased oxidant injury and cell death in parallel with a decrease in band gap energy. These findings demonstrate the importance of band gap energy in the phototoxic response of the cell to TiO2 nanoparticles and reflect the potential of this material to generate adverse effects in humans and the environment during high intensity light exposure. PMID:21678906

High on/off ratios in bilayer graphene field effect transistors realized by surface dopants.

PubMed

Szafranek, B N; Schall, D; Otto, M; Neumaier, D; Kurz, H

2011-07-13

The unique property of bilayer graphene to show a band gap tunable by external electrical fields enables a variety of different device concepts with novel functionalities for electronic, optoelectronic, and sensor applications. So far the operation of bilayer graphene-based field effect transistors requires two individual gates to vary the channel's conductance and to create a band gap. In this paper, we report on a method to increase the on/off ratio in single gated bilayer graphene field effect transistors by adsorbate doping. The adsorbate dopants on the upper side of the graphene establish a displacement field perpendicular to the graphene surface breaking the inversion symmetry of the two graphene layers. Low-temperature measurements indicate that the increased on/off ratio is caused by the opening of a mobility gap.

Real-structure effects: Band gaps of Mg_xZn_{1-x}O, Cd_xZn_{1-x}O, and n-type ZnO from ab-initio calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schleife, A; Bechstedt, F

2012-02-15

Many-body perturbation theory is applied to compute the quasiparticle electronic structures and the optical-absorption spectra (including excitonic effects) for several transparent conducting oxides. We discuss HSE+G{sub 0}W{sub 0} results for band structures, fundamental band gaps, and effective electron masses of MgO, ZnO, CdO, SnO{sub 2}, SnO, In{sub 2}O{sub 3}, and SiO{sub 2}. The Bethe-Salpeter equation is solved to account for excitonic effects in the calculation of the frequency-dependent absorption coefficients. We show that the HSE+G{sub 0}W{sub 0} approach and the solution of the Bethe-Salpeter equation are very well-suited to describe the electronic structure and the optical properties of various transparentmore » conducting oxides in good agreement with experiment.« less

Electronic properties of copper aluminate examined by three theoretical approaches

NASA Astrophysics Data System (ADS)

Christensen, Niels; Svane, Axel

2010-03-01

Electronic properties of 3R.CuAlO2 are derived vs. pressure from ab initio band structure calculations within the local-density approximation (LDA), LDA+U scheme as well as the quasiparticle self-consistent GW approximation (QSGW, van Schilfgaarde, Kotani, and Falaev). The LDA underestimates the gap and places the Cu-3d states at too high energies. An effective U value, 8.2 eV, can be selected so that LDA+U lowers the 3d states to match XPS data and such that the lowest gap agrees rather well with optical absorption experiments. The electrical field gradient (EFG) on Cu is in error when calculated within the LDA. The agreement with experiment can be improved by LDA+U, but a larger U, 13.5 eV, is needed for full adjustment. QSGW yields correct Cu-EFG and, when electron-hole correlations are included, also correct band gaps. The QSGW and LDA band gap deformation potential values differ significantly.

Electronic structure engineering in silicene via atom substitution and a new two-dimensional Dirac structure Si3C

NASA Astrophysics Data System (ADS)

Yin, Na; Dai, Ying; Wei, Wei; Huang, Baibiao

2018-04-01

A lot of efforts have been made towards the band gap opening in two-dimensional silicene, the silicon version of graphene. In the present work, the electronic structures of single atom doped (B, N, Al and P) and codoped (B/N and Al/P) silicene monolayers are systematically examined on the base of density functional electronic calculations. Our results demonstrate that single atom doping can realize electron or hole doping in the silicene; while codoping, due to the syergistic effects, results in finite band gap in silicene at the Dirac point without significantly degrading the electronic properties. In addition, the characteristic of band gap shows dependence on the doping concentration. Importantly, we predict a new two-dimensional Dirac structure, the graphene-like Si3C, which also shows linear band dispersion relation around the Fermi level. Our results demonstrates an important perspective to engineer the electronic and optical properties of silicene.

Doping effect on monolayer MoS2 for visible light dye degradation - A DFT study

NASA Astrophysics Data System (ADS)

Cheriyan, Silpa; Balamurgan, D.; Sriram, S.

2018-04-01

The electronic and optical properties of, Nitrogen (N), Cobalt (Co), and Co-N co-doped monolayers of MoS2 has been studied by using density functional theory (DFT) for visible light photocatalytic activity. From the calculations, it has been observed that the band gap of monolayer MoS2 has been reduced while doping. However, the band gaps of pristine and N doped MoS2 monolayers only falls in the visible region while for Co and Co-N co-doped systems, the band gap shifted to IR region. The optical calculation also confirms the results. The formation energy values of the doped system reaveal that MoS2 monolayer drops its stability while doping. To evaluate the photocatalytic response, band edge potentials of pristine and N-MoS2 are calculated, and the observed results show that compared to N-doped MoS2 monolayer, pure MoS2 is highly suitable for visible light photocatalytic dye degradation.

Origin of subgap states in amorphous In-Ga-Zn-O

NASA Astrophysics Data System (ADS)

Körner, Wolfgang; Urban, Daniel F.; Elsässer, Christian

2013-10-01

We present a density functional theory analysis of stoichiometric and nonstoichiometric, crystalline and amorphous In-Ga-Zn-O (c-IGZO, a-IGZO), which connects the recently experimentally discovered electronic subgap states to structural features of a-IGZO. In particular, we show that undercoordinated oxygen atoms create electronic defect levels in the lower half of the band gap up to about 1.5 eV above the valence band edge. As a second class of fundamental defects that appear in a-IGZO, we identify mainly pairs of metal atoms which are not separated by oxygen atoms in between. These defects cause electronic defect levels in the upper part of the band gap. Furthermore, we show that hydrogen doping can suppress the deep levels due to undercoordinated oxygen atoms while those of metal defects just undergo a shift within the band gap. Altogether our results provide an explanation for the experimentally observed effect that hydrogen doping increases the transparency and improves the conductivity of a-IGZO.

Hybrid density functional theory band structure engineering in hematite

NASA Astrophysics Data System (ADS)

Pozun, Zachary D.; Henkelman, Graeme

2011-06-01

We present a hybrid density functional theory (DFT) study of doping effects in α-Fe2O3, hematite. Standard DFT underestimates the band gap by roughly 75% and incorrectly identifies hematite as a Mott-Hubbard insulator. Hybrid DFT accurately predicts the proper structural, magnetic, and electronic properties of hematite and, unlike the DFT+U method, does not contain d-electron specific empirical parameters. We find that using a screened functional that smoothly transitions from 12% exact exchange at short ranges to standard DFT at long range accurately reproduces the experimental band gap and other material properties. We then show that the antiferromagnetic symmetry in the pure α-Fe2O3 crystal is broken by all dopants and that the ligand field theory correctly predicts local magnetic moments on the dopants. We characterize the resulting band gaps for hematite doped by transition metals and the p-block post-transition metals. The specific case of Pd doping is investigated in order to correlate calculated doping energies and optical properties with experimentally observed photocatalytic behavior.

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

DOEpatents

Guha, Subhendu; Ovshinsky, Stanford R.

1988-10-04

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

The temperature-dependency of the optical band gap of ZnO measured by electron energy-loss spectroscopy in a scanning transmission electron microscope

NASA Astrophysics Data System (ADS)

Granerød, Cecilie S.; Galeckas, Augustinas; Johansen, Klaus Magnus; Vines, Lasse; Prytz, Øystein

2018-04-01

The optical band gap of ZnO has been measured as a function of temperature using Electron Energy-Loss Spectroscopy (EELS) in a (Scanning) Transmission Electron Microscope ((S)TEM) from approximately 100 K up towards 1000 K. The band gap narrowing shows a close to linear dependency for temperatures above 250 K and is accurately described by Varshni, Bose-Einstein, Pässler and Manoogian-Woolley models. Additionally, the measured band gap is compared with both optical absorption measurements and photoluminescence data. STEM-EELS is here shown to be a viable technique to measure optical band gaps at elevated temperatures, with an available temperature range up to 1500 K and the benefit of superior spatial resolution.

Using gapped topological surface states of Bi 2Se 3 films in a field effect transistor

DOE PAGES

Sun, Jifeng; Singh, David J.

2017-02-08

Three dimensional topological insulators are insulators with topologically protected surface states that can have a high band velocity and high mobility at room temperature. This then suggests electronic applications that exploit these surface states, but the lack of a band gap poses a fundamental difficulty. We report a first principles study based on density functional theory for thin Bi 2Se 3 films in the context of a field effect transistor. It is known that a gap is induced in thin layers due to hybridization between the top and bottom surfaces, but it is not known whether it is possible tomore » use the topological states in this type of configuration. In particular, it is unclear whether the benefits of topological protection can be retained to a sufficient degree. We also show that there is a thickness regime in which the small gap induced by hybridization between the two surfaces is sufficient to obtain transistor operation at room temperature, and furthermore, that the band velocity and spin texture that are important for the mobility are preserved for Fermi levels of relevance to device application.« less

Simple vertex correction improves G W band energies of bulk and two-dimensional crystals

NASA Astrophysics Data System (ADS)

Schmidt, Per S.; Patrick, Christopher E.; Thygesen, Kristian S.

2017-11-01

The G W self-energy method has long been recognized as the gold standard for quasiparticle (QP) calculations of solids in spite of the fact that the neglect of vertex corrections and the use of a density-functional theory starting point lack rigorous justification. In this work we remedy this situation by including a simple vertex correction that is consistent with a local-density approximation starting point. We analyze the effect of the self-energy by splitting it into short-range and long-range terms which are shown to govern, respectively, the center and size of the band gap. The vertex mainly improves the short-range correlations and therefore has a small effect on the band gap, while it shifts the band gap center up in energy by around 0.5 eV, in good agreement with experiments. Our analysis also explains how the relative importance of short- and long-range interactions in structures of different dimensionality is reflected in their QP energies. Inclusion of the vertex comes at practically no extra computational cost and even improves the basis set convergence compared to G W . Taken together, the method provides an efficient and rigorous improvement over the G W approximation.

Effect of Sb in thick InGaAsSbN layers grown by liquid phase epitaxy

NASA Astrophysics Data System (ADS)

Donchev, V.; Milanova, M.; Asenova, I.; Shtinkov, N.; Alonso-Álvarez, D.; Mellor, A.; Karmakov, Y.; Georgiev, S.; Ekins-Daukes, N.

2018-02-01

Dilute nitride InGaAsSbN layers grown by low-temperature liquid phase epitaxy are studied in comparison with quaternary InGaAsN layers grown at the same growth conditions to understand the effect of Sb in the alloy. The lattice mismatch to the GaAs substrate is found to be slightly larger for the InGaAsSbN layers, which is explained by the large atomic radius of Sb. A reduction of the band gap energy with respect to InGaAsN is demonstrated by means of photoluminescence (PL), surface photovoltage (SPV) spectroscopy and tight-binding calculations. The band-gap energies determined from PL and ellipsometry measurements are in good agreement, while the SPV spectroscopy and the tight-binding calculations provide lower values. Possible reasons for these discrepancies are discussed. The PL spectra reveal localized electronic states in the band gap near the conduction band edge, which is confirmed by SPV spectroscopy. The analysis of the power dependence of the integrated PL has allowed determining the dominant radiative recombination mechanisms in the layers. The values of the refraction index in a wide spectral region are found to be higher for the Sb containing layers.

Effect of Rare Earth Elements (Er, Ho) on Semi-Metallic Materials (ScN) in an Applied Electric Field

NASA Technical Reports Server (NTRS)

Kim, Hyunjung; Park, Yeonjoon; King, Glen C.; Lee, Kunik; Choi, Sang H.

2012-01-01

The development of materials and fabrication technology for field-controlled spectrally active optics is essential for applications such as membrane optics, filters for LIDARs, windows for sensors, telescopes, spectroscopes, cameras and flat-panel displays. The dopants of rare earth elements, in a host of optical systems, create a number of absorption and emission band structures and can easily be incorporated into many high quality crystalline and amorphous hosts. In wide band-gap semiconductors like ScN, the existing deep levels can capture or emit the mobile charges, and can be ionized with the loss or capture of the carriers which are the fundamental basis of concept for smart optic materials. The band gap shrinkage or splitting with dopants supports the possibility of this concept. In the present work, a semi-metallic material (ScN) was doped with rare earth elements (Er, Ho) and tested under an applied electric field to characterize spectral and refractive index shifts by either Stark or Zeeman Effect. These effects can be verified using the UV-Vis spectroscopy, the Hall Effect measurement and the ellipsometric spectroscopy. The optical band gaps of ScN doped with Er and doped with Ho were experimentally estimated as 2.33eV and 2.24eV ( 0.2eV) respectively. This is less than that of undoped ScN (2.5 0.2eV). The red-shifted absorption onset is a direct evidence for the decrease of band gap energy (Eg), and the broadening of valence band states is attributable to the doping cases. A decrease in refractive index with an applied field was observed as a small shift in absorption coefficient using a variable angle spectroscopic ellipsometer. In the presence of an electric field, mobile carriers are redistributed within the space charge region (SCR) to produce this electro-refractive effect. The shift in refractive index is also affected by the density and location of deep potential wells within the SCR. In addition, the microstructure change was observed by a TEM analysis. These results give an insight for future applications for the field-controlled spectrally active material systems.

Theoretical study of the influence of the electric field on the electronic properties of armchair boron nitride nanoribbon

NASA Astrophysics Data System (ADS)

Chegel, Raad; Behzad, Somayeh

2014-11-01

We have investigated the electronic properties of A-BNNRs in the external electric field using third nearest neighbor tight binding approximation including edge effects. We found that the dependence of on-site energy to the external electric field for edge atoms and center part atoms is different. By comparing the band structure in the different fields, several differences are clearly seen such as modification of energy dispersions, creation of additional band edge states and band gap reduction. By increasing the electric field the band gap reduces linearly until reaches zero and BNNRs with larger width are more sensitive than small ones. All changes in the band structure are directly reflected in the DOS spectrum. The numbers and the energies of the DOS peaks are dependent on the electric field strength.

Physics of the zero- photonic gap: fundamentals and latest developments

NASA Astrophysics Data System (ADS)

Zhou, Lei; Song, Zhengyong; Huang, Xueqin; Chan, C. T.

2012-12-01

A short overview is presented on the research works related to the zero- gap, which appears as the volume-averaged refraction index vanishes in photonic structures containing both positive and negative-index materials. After introducing the basic concept of the zero- gap based on both rigorous mathematics and numerical simulations, the unique properties of such a band gap are discussed, including its robustness against weak disorder, wide-incidence-angle operation and scaling invariance, which do not belong to a conventional Bragg gap. We then describe the simulation and experimental verifications on the zero- gap and its extraordinary properties in different frequency domains. After that, the unusual photonic and physical effects discovered based on the zero- gap and their potential applications are reviewed, including beam manipulations and nonlinear effects. Before concluding this review, several interesting ideas inspired from the zero- gap works will be introduced, including the zero-phase gaps, zero-permittivity and zero-permeability gaps, complete band gaps, and zero-refraction-index materials with Dirac-Cone dispersion.

Effect of ferromagnetic exchange field on band gap and spin polarisation of graphene on a TMD substrate

NASA Astrophysics Data System (ADS)

Goswami, Partha

2018-03-01

We calculate the electronic band dispersion of graphene monolayer on a two-dimensional transition metal dichalcogenide substrate (GrTMD) around K and K^' } points by taking into account the interplay of the ferromagnetic impurities and the substrate-induced interactions. The latter are (strongly enhanced) intrinsic spin-orbit interaction (SOI), the extrinsic Rashba spin-orbit interaction (RSOI) and the one related to the transfer of the electronic charge from graphene to substrate. We introduce exchange field ( M) in the Hamiltonian to take into account the deposition of magnetic impurities on the graphene surface. The cavalcade of the perturbations yield particle-hole symmetric band dispersion with an effective Zeeman field due to the interplay of the substrate-induced interactions with RSOI as the prime player. Our graphical analysis with extremely low-lying states strongly suggests the following: The GrTMDs, such as graphene on WY2, exhibit (direct) band-gap narrowing / widening (Moss-Burstein (MB) gap shift) including the increase in spin polarisation ( P) at low temperature due to the increase in the exchange field ( M) at the Dirac points. The polarisation is found to be electric field tunable as well. Finally, there is anticrossing of non-parabolic bands with opposite spins, the gap closing with same spins, etc. around the Dirac points. A direct electric field control of magnetism at the nanoscale is needed here. The magnetic multiferroics, like BiFeO3 (BFO), are useful for this purpose due to the coupling between the magnetic and electric order parameters.

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

PubMed

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

2018-06-04

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

Effect of Thermal Annealing on the Band GAP and Optical Properties of Chemical Bath Deposited ZnSe Thin Films

NASA Astrophysics Data System (ADS)

Ezema, F. I.; Ekwealor, A. B. C.; Osuji, R. U.

2006-05-01

Zinc selenide (ZnSe) thin films were deposited on glass substrate using the chemical bath deposition method at room temperature from aqueous solutions of zinc sulphate and sodium selenosulfate in which sodium hydroxide was employed as complexing agents. The `as-deposited' ZnSe thin films are red in color and annealed in oven at 473 K for 1 hour and on a hot plate in open air at 333 K for 5 minutes, affecting the morphological and optical properties. Optical properties such as absorption coefficient a and extinction coefficient k, were determined using the absorbance and transmission measurement from Unico UV-2102 PC spectrophotometer, at normal incidence of light in the wavelength range of 200-1000 nm. The films have transmittance in VIS-NIR regions that range between 26 and 87%. From absorbance and transmittance spectra, the band gap energy determined ranged between 1.60 eV and 1.75 for the `as deposited' samples, and the annealed samples exhibited a band gap shift of 0.15 eV. The high transmittance of the films together with its large band gap made them good materials for selective coatings for solar cells.

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.

Band gap tuning of epitaxial SrTiO{sub 3-δ}/Si(001) thin films through strain engineering

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cottier, Ryan J.; Steinle, Nathan A.; Currie, Daniel A.

2015-11-30

We investigate the effect of strain and oxygen vacancies (V{sub O}) on the crystal and optical properties of oxygen deficient, ultra-thin (4–30 nm) films of SrTiO{sub 3-δ} (STO) grown heteroepitaxially on p-Si(001) substrates by molecular beam epitaxy. We demonstrate that STO band gap tuning can be achieved through strain engineering and show that the energy shift of the direct energy gap transition of SrTiO{sub 3-δ}/Si films has a quantifiable dimensional and doping dependence that correlates well with the changes in crystal structure.

Theoretical study of nitride short period superlattices

NASA Astrophysics Data System (ADS)

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

2018-02-01

Discussion of band gap behavior based on first principles calculations of electronic band structures for various short period nitride superlattices is presented. Binary superlattices, as InN/GaN and GaN/AlN as well as superlattices containing alloys, as InGaN/GaN, GaN/AlGaN, and GaN/InAlN are considered. Taking into account different crystallographic directions of growth (polar, semipolar and nonpolar) and different strain conditions (free-standing and pseudomorphic) all the factors influencing the band gap engineering are analyzed. Dependence on internal strain and lattice geometry is considered, but the main attention is devoted to the influence of the internal electric field and the hybridization of well and barrier wave functions. The contributions of these two important factors to band gap behavior are illustrated and estimated quantitatively. It appears that there are two interesting ranges of layer thicknesses; in one (few atomic monolayers in barriers and wells) the influence of the wave function hybridization is dominant, whereas in the other (layers thicker than roughly five to six monolayers) dependence of electric field on the band gaps is more important. The band gap behavior in superlattices is compared with the band gap dependence on composition in the corresponding ternary and quaternary alloys. It is shown that for superlattices it is possible to exceed by far the range of band gap values, which can be realized in ternary alloys. The calculated values of the band gaps are compared with the photoluminescence emission energies, when the corresponding data are available. Finally, similarities and differences between nitride and oxide polar superlattices are pointed out by comparison of wurtzite GaN/AlN and ZnO/MgO.

Comparative study on Ga1-xZnxN1-yOy oxynitride synthesized by different techniques for application in photocatalytic hydrogen production

NASA Astrophysics Data System (ADS)

Menon, Sumithra Sivadas; Baskar, K.; Singh, Shubra

2017-06-01

Hydrogen evolution by overall water splitting has emerged as a potential method for green energy generation due to the introduction of highly efficient photocatalysts active under visible region of spectra. In the present work, we focus on a comparative study of the properties of Ga1-xZnxN1-yOy oxynitride samples synthesized by two techniques and their effect on the sample properties. The samples were prepared by both traditional nitridation technique and solution combustion method. Room temperature photoluminescence studies revealed the introduction of additional energy levels above the valence band which in turns broadens the valence band and subsequently reduces the band gap. The band gap narrowing was further confirmed using diffuse reflectance spectroscopy and Valence band X-ray photoelectron spectroscopy (VB-XPS). It was also realized from VB XPS that the reduction of band gap in both the samples was due to upshift of valence band without affecting the conduction band. The presence of disorder activated modes in the samples was examined using temperature dependent Raman spectroscopy. In this work we corroborate the theoretical prediction reported by Al-Jassim et. al that the bandgap narrowing mechanism in ZnO rich solid solution and GaN rich solid solution is asymmetric and a significant bandgap reduction could be observed for ZnO rich solid solution than GaN rich.

Direct observation of mode-specific phonon-band gap coupling in methylammonium lead halide perovskites.

PubMed

Kim, Heejae; Hunger, Johannes; Cánovas, Enrique; Karakus, Melike; Mics, Zoltán; Grechko, Maksim; Turchinovich, Dmitry; Parekh, Sapun H; Bonn, Mischa

2017-09-25

Methylammonium lead iodide perovskite is an outstanding semiconductor for photovoltaics. One of its intriguing peculiarities is that the band gap of this perovskite increases with increasing lattice temperature. Despite the presence of various thermally accessible phonon modes in this soft material, the understanding of how precisely these phonons affect macroscopic material properties and lead to the peculiar temperature dependence of the band gap has remained elusive. Here, we report a strong coupling of a single phonon mode at the frequency of ~ 1 THz to the optical band gap by monitoring the transient band edge absorption after ultrafast resonant THz phonon excitation. Excitation of the 1 THz phonon causes a blue shift of the band gap over the temperature range of 185 ~ 300 K. Our results uncover the mode-specific coupling between one phonon and the optical properties, which contributes to the temperature dependence of the gap in the tetragonal phase.Methylammonium lead iodide perovskite, a promising material for efficient photovoltaics, shows a unique temperature dependence of its optical properties. Kim et al. quantify the coupling between the optical gap and a lattice phonon at 1 THz, which favorably contributes to the thermal variation of the gap.

First principles investigation of GaNbO{sub 4} as a photocatalytic material

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sharma, Neelam, E-mail: sneelam@issc.unipune.ac.in; Verma, Mukta; Shah, Vaishali

We have performed first principles density functional total energy calculations on pure and doped GaNbO{sub 4} to investigate its applicability as a photo catalyst. Pure GaNbO{sub 4} is an indirect, wide band gap semiconductor similar to the widely investigated TiO{sub 2} which is known to be a photo catalyst in UV light [K. Yang et. al. Chem. Mater. 20, 6528 (2008)]. S atom doping of TiO{sub 2} reduces the band gap [F. Tian et. al. J. Phys. Chem. B 110, 17866 (2006)], and increases its efficiency in the visible light range. It has been experimentally reported that S doping ofmore » GaNbO{sub 4} at the O site, decreases its photo catalytic efficiency. Our band structure calculations show that both pure and doped GaNbO{sub 4} have indirect band gaps and S atom doping reduces the band gap in agreement with experiments. The decrease in the band gap is due to the lowering of the conduction band minimum towards the Fermi level. An unequal reduction in the band gap was observed at the four inequivalent O sites chosen for S doping. This suggests that the photo catalytic activity varies with the dopant site.« less

Band Structure Engineering of Cs2AgBiBr6 Perovskite through Order-Disordered Transition: A First-Principle Study.

PubMed

Yang, Jingxiu; Zhang, Peng; Wei, Su-Huai

2018-01-04

Cs 2 AgBiBr 6 was proposed as one of the inorganic, stable, and nontoxic replacements of the methylammonium lead halides (CH 3 NH 3 PbI 3 , which is currently considered as one of the most promising light-harvesting material for solar cells). However, the wide indirect band gap of Cs 2 AgBiBr 6 suggests that its application in photovoltaics is limited. Using the first-principle calculation, we show that by controlling the ordering parameter at the mixed sublattice, the band gap of Cs 2 AgBiBr 6 can vary continuously from a wide indirect band gap of 1.93 eV for the fully ordered double-perovskite structure to a small pseudodirect band gap of 0.44 eV for the fully random alloy. Therefore, one can achieve better light absorption simply by controlling the growth temperature and thus the ordering parameters and band gaps. We also show that controlled doping in Cs 2 AgBiBr 6 can change the energy difference between ordered and disordered Cs 2 AgBiBr 6 , thus providing further control of the ordering parameters and the band gaps. Our study, therefore, provides a novel approach to carry out band structure engineering in the mixed perovskites for optoelectronic applications.

Band gap narrowing in BaTiO{sub 3} nanoparticles facilitated by multiple mechanisms

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ramakanth, S.; James Raju, K. C., E-mail: kcjrsp@uohyd.ernet.in; School of Physics, University of Hyderabad, Hyderabad 500046

2014-05-07

In the present work, BaTiO{sub 3} nanoparticles of four different size ranges were prepared by sol-gel method. The optical band gap of these particles at some size ranges has come down to 2.53 eV from 3.2 eV, resulting in substantial increase in optical absorption by these ferroelectric nanoparticles making them potential candidates for light energy harvesting. XRD results show the presence of higher compressive strain in 23 nm and 54 nm size particles, they exhibit a higher band gap narrowing, whereas tensile strain is observed in 31 nm and 34 nm particles, and they do not show the marginal band gap narrowing. The 23 nm and 54 nmmore » particles also show a coupling of free carriers to phonons by increasing the intensity of LO phonon mode at 715 cm{sup −1}. The higher surface charge density is expected in case of enhanced surface optical Raman modes (638 cm{sup −1}) contained in 31 and 34 nm size particles. In addition to this, the red shift in an LO mode Raman spectral line at 305 cm{sup −1} with decrease in particle size depicts the presence of phonon confinement in it. The enhanced optical absorption in 23 nm and 54 nm size particles with a narrowed band gap of 3 eV and 2.53 eV is due to exchange correlation interactions between the carriers present in these particles. In 31 nm and 34 nm range particles, the absorption got bleached exhibiting increased band gaps of 3.08 eV and 3.2 eV, respectively. It is due to filling up of conduction band resulting from weakening of exchange correlation interactions between the charge carriers. Hence, it is concluded that the band gap narrowing in the nanoparticles of average size 23 nm/54 nm is a consequence of multiple effects like strain, electron-phonon interaction, and exchange correlation interactions between the carriers which is subdued in some other size ranges like 31 nm/34 nm.« less

Band structures of TiO2 doped with N, C and B*

PubMed Central

Xu, Tian-Hua; Song, Chen-Lu; Liu, Yong; Han, Gao-Rong

2006-01-01

This study on the band structures and charge densities of nitrogen (N)-, carbon (C)- and boron (B)-doped titanium dioxide (TiO2) by first-principles simulation with the CASTEP code (Segall et al., 2002) showed that the three 2p bands of impurity atom are located above the valence-band maximum and below the Ti 3d bands, and that along with the decreasing of impurity atomic number, the fluctuations become more intensive. We cannot observe obvious band-gap narrowing in our result. Therefore, the cause of absorption in visible light might be the isolated impurity atom 2p states in band-gap rather than the band-gap narrowing. PMID:16532532

The effect of n- and p-type doping on coherent phonons in GaN.

PubMed

Ishioka, Kunie; Kato, Keiko; Ohashi, Naoki; Haneda, Hajime; Kitajima, Masahiro; Petek, Hrvoje

2013-05-22

The effect of doping on the carrier-phonon interaction in wurtzite GaN is investigated by pump-probe reflectivity measurements using 3.1 eV light in near resonance with the fundamental band gap of 3.39 eV. Coherent modulations of the reflectivity due to the E2 and A1(LO) modes, as well as the 2A1(LO) overtone are observed. Doping of acceptor and donor atoms enhances the dephasing of the polar A1(LO) phonon via coupling with plasmons, with the effect of donors being stronger. Doping also enhances the relative amplitude of the coherent A1(LO) phonon with respect to that of the high-frequency E2 phonon, though it does not affect the relative intensity in Raman spectroscopic measurements. We attribute this enhanced coherent amplitude to the transient depletion field screening (TDFS) excitation mechanism, which, in addition to impulsive stimulated Raman scattering (ISRS), contributes to the generation of coherent polar phonons even for sub-band gap excitation. Because the TDFS mechanism requires photoexcitation of carriers, we argue that the interband transition is made possible at a surface with photon energies below the bulk band gap through the Franz-Keldysh effect.

Design of phononic band gaps in functionally graded piezocomposite materials by using topology optimization

NASA Astrophysics Data System (ADS)

Vatanabe, Sandro L.; Silva, Emílio C. N.

2011-04-01

One of the properties of composite materials is the possibility of having phononic band gaps, within which sound and vibrations at certain frequencies do not propagate. These materials are called Phononic Crystals (PCs). PCs with large band gaps are of great interest for many applications, such as transducers, elastic/ acoustic filters, noise control, and vibration shields. Most of previous works concentrates on PCs made of elastic isotropic materials; however, band gaps can be enlarged by using non-isotropic materials, such as piezoelectric materials. Since the main property of PCs is the presence of band gaps, one possible way to design structures which have a desired band gap is through Topology Optimization Method (TOM). TOM is a computational technique that determines the layout of a material such that a prescribed objective is maximized. Functionally Graded Materials (FGM) are composite materials whose properties vary gradually and continuously along a specific direction within the domain of the material. One of the advantages of applying the FGM concept to TOM is that it is not necessary a discrete 0-1 result, once the material gradation is part of the solution. Therefore, the interpretation step becomes easier and the dispersion diagram obtained from the optimization is not significantly modified. In this work, the main objective is to optimize the position and width of piezocomposite materials band gaps. Finite element analysis is implemented with Bloch-Floquet theory to solve the dynamic behavior of two-dimensional functionally graded unit cells. The results demonstrate that phononic band gaps can be designed by using this methodology.

Glass Former Effects on Photoluminescence and Optical Properties of Some Heavy Metal Oxide Glasses Doped with Transition Metal Ions

NASA Astrophysics Data System (ADS)

Marzouk, M. A.; Abo-Naf, S. M.; Zayed, H. A.; Hassan, N. S.

2017-03-01

Heavy metal oxide (PbO and Bi2O3) glasses doped with transition metal (TM) ions (TiO2, V2O5, Cr2O3, and MnO2) and having low content of common glass formers (B2O3, SiO2, or P2O5) were prepared by the conventional melt annealing method. Ultraviolet, visible absorption, and photoluminescence properties of these glasses were measured, and the data were employed to investigate the prepared glassy samples. The optical absorption spectra of TiO2 and V2O5 exhibited three bands centered at about 240, 305, and 380 nm, followed by a broad asymmetrical near-visible band centered at 425-432 nm, while Cr2O3 and MnO2 exhibited an extended visible peak at 517-548 nm. Results showed that the luminescence intensity changed with different transition metal oxides. From the absorption edge data, the values of the optical band gap Eopt and Urbach energy (ΔE) were calculated. The calculated values of the optical energy gap were found to be dependent on the glass composition. The changing values of optical band gap and band tail can be related to the structural changes that are taking place in the glass samples. The variations of the luminescence intensity, values of optical band gap, band tail, and refractive index gave an indication of the potential use of the prepared glasses to design novel optical functional materials with higher optical performance.

Electronic properties of hexagonal gallium phosphide: A DFT investigation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kumar, Vipin; Shah, Esha V.; Roy, Debesh R., E-mail: drr@ashd.svnit.ac.in

2016-05-23

A detail density functional investigation is performed to develop hexagonal 2D gallium phosphide material. The geometry, band structure and density of states (total and projected) of 2D hexagonal GaP are reported in detail. It is heartening to note that the developed material is identified as an indirect band gap semiconductor. The indirect gap for this material is predicted as 1.97 eV at K-Γ, and a direct gap of 2.28 eV at K point is achieved, which is very close to the reported direct band gap for zinc blende and buckled structures of GaP.

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

NASA Astrophysics Data System (ADS)

Dass, Devi

2018-03-01

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

Optical band gap of thermally deposited Ge-S-Ga thin films

NASA Astrophysics Data System (ADS)

Rana, Anjli; Heera, Pawan; Singh, Bhanu Pratap; Sharma, Raman

2018-05-01

Thin films of Ge20S80-xGax glassy alloy, obtained from melt quenching technique, were deposited on the glass substrate by thermal evaporation technique under a high vacuum conditions (˜ 10-5 Torr). Absorption spectrum fitting method (ASF) is employed to obtain the optical band gap from absorption spectra. This method requires only the measurement of the absorption spectrum of the sample. The width of the band tail was also determined. Optical band gap computed from absorption spectra is found to decrease with an increase in Ga content. The evaluated optical band gap (Eg) is in well agreement with the theoretically predicted Eg and obtained from transmission spectra.

Origin of and tuning the optical and fundamental band gaps in transparent conducting oxides: The case of M2O3(M =Al ,Ga ,In )

NASA Astrophysics Data System (ADS)

Sabino, Fernando P.; Besse, Rafael; Oliveira, Luiz Nunes; Wei, Su-Huai; Da Silva, Juarez L. F.

2015-11-01

Good transparent conducting oxides (TCOs), such as In2O3 :Sn (ITO), usually combine large optical band gaps, essential for high transparency, with relatively small fundamental band gaps due to low conduction-band minima, which favor n -type doping and enhance the electrical conductivity. It has been understood that the optical band gaps are wider than the fundamental band gaps because optical transitions between the band-edge states are forbidden. The mechanism blocking such transitions, which can play a crucial role in the designing of alternative TCOs, nonetheless remains obscure. Here, based on first-principles density functional theory calculations and symmetry analysis of three oxides, M2O3 (M =Al ,Ga ,In ), we identify the physical origin of the gap disparities. Three conditions are necessary: (1) the crystal structure must have global inversion symmetry; (2) in order to belong to the Ag or A1 g irreducible representations, the states at the conduction-band minimum must have cation and oxygen s character; (3) in order to have g parity, the oxygen p orbitals constituting the states near the valence-band maximum must be strongly coupled to the cation d orbitals. Under these conditions, optical excitations across the fundamental gap will be forbidden. The three criteria explain the trends in the M2O3 (M =Al,Ga,In) sequence, in particular, explaining why In2O3 in the bixbyite structure yields the highest figure of merit. Our study provides guidelines expected to be instrumental in the search for new TCO materials.

Band-Gap Engineering at a Semiconductor-Crystalline Oxide Interface

DOE PAGES

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 SrZr xTi 1-xO₃ and Ge, in which the band gap of the former is enhanced with Zr content x.more » We present structural and electrical characterization of SrZr xTi 1-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

Effects of edge magnetism on the Kohn anomalies of zigzag graphene nanoribbons.

PubMed

Culchac, F J; Capaz, Rodrigo B

2016-02-12

The effects of edge magnetism on the Kohn anomaly (KA) of the G-band phonons of zigzag graphene nanoribbons (ZGNRs) are studied using a combination of the tight-binding and mean-field Hubbard models. We show that the opening of an energy gap, induced by magnetic ordering, significantly changes the KA effects, particularly for narrow ribbons in which the gap is larger than the phonon energy. Therefore, the G-band phonon frequency and lifetime are altered for a magnetically-ordered edge state with respect to an unpolarized edge state. The effects of temperature, ZGNR width, doping and transverse electric fields are systematically investigated. We propose using this effect to probe the magnetic order of edge states in graphene nanoribbons using Raman spectroscopy.

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 demonstrated and the results present good approximation to the experimental data.

Increased visible-light photocatalytic activity of TiO2 via band gap manipulation

NASA Astrophysics Data System (ADS)

Pennington, Ashley Marie

Hydrogen gas is a clean burning fuel that has potential applications in stationary and mobile power generation and energy storage, but is commercially produced from non-renewable fossil natural gas. Using renewable biomass as the hydrocarbon feed instead could provide sustainable and carbon-neutral hydrogen. We focus on photocatalytic oxidation and reforming of methanol over modified titanium dioxide (TiO2) nanoparticles to produce hydrogen gas. Methanol is used as a model for biomass sugars. By using a photocatalyst, we aim to circumvent the high energy cost of carrying out endothermic reactions at commercial scale. TiO2 is a semiconductor metal oxide of particular interest in photocatalysis due to its photoactivity under ultraviolet illumination and its stability under catalytic reaction conditions. However, TiO2 primarily absorbs ultraviolet light, with little absorption of visible light. While an effective band gap for absorbance of photons from visible light is 1.7 eV, TiO2 polymorphs rutile and anatase, have band gaps of 3.03 eV and 3.20 eV respectively, which indicate ultraviolet light. As most of incident solar radiation is visible light, we hypothesize that decreasing the band gap of TiO2 will increase the efficiency of TiO2 as a visible-light active photocatalyst. We propose to modify the band gap of TiO2 by manipulating the catalyst structure and composition via metal nanoparticle deposition and heteroatom doping in order to more efficiently utilize solar radiation. Of the metal-modified Degussa P25 TiO2 samples (P25), the copper and nickel modified samples, 1%Cu/P25 and 1%Ni/P25 yielded the lowest band gap of 3.05 eV each. A difference of 0.22 eV from the unmodified P25. Under visible light illumination 1%Ni/P25 and 1%Pt/P25 had the highest conversion of methanol of 9.9% and 9.6%, respectively.

Elastic superlattices with simultaneously negative effective mass density and shear modulus

NASA Astrophysics Data System (ADS)

Solís-Mora, I. S.; Palomino-Ovando, M. A.; Pérez-Rodríguez, F.

2013-03-01

We investigate the vibrational properties of superlattices with layers of rubber and polyurethane foam, which can be either conventional or auxetic. Phononic dispersion calculations show a second pass band for transverse modes inside the lowest band gap of the longitudinal modes. In such a band, the superlattices behave as a double-negative elastic metamaterial since the effective dynamic mass density and shear modulus are both negative. The pass band is associated to a Fabry-Perot resonance band which turns out to be very narrow as a consequence of the high contrast between the acoustic impedances of the superlattice components.

Crystal and electronic structure of copper sulfides

NASA Astrophysics Data System (ADS)

Lukashev, Pavel

Copper sulfides with different copper concentration exist in mineral form ranging from CuS to Cu2S. Among these, chalcosite Cu 2S, and digenite Cu1.8S were the subject of extensive research for decades mainly because of their use as the absorber in photovoltaic cells. Yet; their electronic structure is poorly understood because their crystal structure is complex. Most of the results published so far report the semiconducting nature of these compounds with the energy band gap being in the range of 0.84 to 1.9 eV. The crystal structure consists of a close-packed lattice of S with mobile Cu occupying various types of interstitial sites with a statistical distribution depending on temperature. In this thesis we present the first computational study of their electronic band structure. Initially, we investigated the simpler antifluorite structure. Both local density approximation (LDA) and self-consistent quasiparticle GW calculations with the full-potential linearized muffin-tin orbital method give a semimetallic band structure. Inspection of the nature of the bands shows that the lowest conduction band is mainly Cu-s-like except right near the center of the Brillouin zone where a Cu-s-like state lies about 1 eV below the valence band maximum. Significantly, in GW calculations, this state shifts up by several 0.1 eV but not sufficiently to open a gap. A random distortion of the Cu atoms from the perfect antifluorite positions is found to break the degeneracy of the d state at the Gamma-point and thus opens up a small gap of about 0.1 eV in LDA. As our next step we constructed supercell models for the cubic and hexagonal phases with the Cu positions determined by a weighted random number generator. The low temperature monoclinic phase was also studied. The computed total energies of these structures follow the same order as the reported phases with increasing temperatures. All these models gave similar small band gaps of order 0.1-0.2 eV. However, their conduction band is now mainly s-like and addition of an expected Cu-s level shift opens the gap to about 0.5 eV. Some simpler hexagonal model structures gave slightly larger band gap but were found to be unrealistic. The optical absorption data all show a strong intraband absorption with a minimum in absorption at about 1 eV. Our calculations suggest a significantly lower gap of order 0.5 eV with low absorption cross section, the true nature of which is masked by the free carrier absorption. As part of our study of the related Cu-compounds, we analyzed the quasiparticle effects beyond LDA obtained from a GW calculation on the effective masses and Kohn-Luttinger hamiltonian parameters for CuBr.

Oxygen deficiency and Sn doping of amorphous Ga{sub 2}O{sub 3}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Heinemann, M. D.; Unold, T.; Berry, J.

2016-01-11

The potential of effectively n-type doping Ga{sub 2}O{sub 3} considering its large band gap has made it an attractive target for integration into transistors and solar cells. As a result amorphous GaO{sub x} is now attracting interest as an electron transport layer in solar cells despite little information on its opto-electrical properties. Here we present the opto-electronic properties, including optical band gap, electron affinity, and charge carrier density, for amorphous GaO{sub x} thin films deposited by pulsed laser deposition. These properties are strongly dependent on the deposition temperature during the deposition process. The deposition temperature has no significant influence onmore » the general structural properties but produces significant changes in the oxygen stoichiometry of the films. The density of the oxygen vacancies is found to be related to the optical band gap of the GaO{sub x} layer. It is proposed that the oxygen deficiency leads to defect band below the conduction band minimum that increases the electron affinity. These properties facilitate the use of amorphous GaO{sub x} as an electron transport layer in Cu(In,Ga)Se{sub 2} and in Cu{sub 2}O solar cells. Further it is shown that at low deposition temperatures, extrinsic doping with Sn is effective at low Sn concentrations.« less

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

Engel, Edgar A., E-mail: eae32@cam.ac.uk; 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 gapsmore » 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.« less

Effects of oxygen partial pressure, deposition temperature, and annealing on the optical response of CdS:O thin films as studied by spectroscopic ellipsometry

NASA Astrophysics Data System (ADS)

Junda, Maxwell M.; Grice, Corey R.; Subedi, Indra; Yan, Yanfa; Podraza, Nikolas J.

2016-07-01

Ex-situ spectroscopic ellipsometry measurements are made on radio frequency magnetron sputtered oxygenated cadmium sulfide (CdS:O) thin films. Films are deposited onto glass substrates at room temperature and at 270 °C with varying oxygen to total gas flow ratios in the sputtering ambient. Ellipsometric spectra from 0.74 to 5.89 eV are collected before and after annealing at 607 °C to simulate the thermal processes during close-space sublimation of overlying cadmium telluride in that solar cell configuration. Complex dielectric function (ɛ = ɛ1 + iɛ2) spectra are extracted for films as a function of oxygen gas flow ratio, deposition temperature, and post-deposition annealing using a parametric model accounting for critical point transitions and an Urbach tail for sub-band gap absorption. The results suggest an inverse relationship between degree of crystallinity and oxygen gas flow ratio, whereas annealing is shown to increase crystallinity in all samples. Direct band gap energies are determined from the parametric modeling of ɛ and linear extrapolations of the square of the absorption coefficient. As-deposited samples feature a range of band gap energies whereas annealing is shown to result in gap energies ranging only from 2.40 to 2.45 eV, which is close to typical band gaps for pure cadmium sulfide.

Band gap modulation in magnetically doped low-defect thin films of (Bi1-xSbx)2 Te3 with minimized bulk carrier concentration

NASA Astrophysics Data System (ADS)

Maximenko, Yulia; Scipioni, Kane; Wang, Zhenyu; Katmis, Ferhat; Steiner, Charles; Weis, Adam; van Harlingen, Dale; Madhavan, Vidya

Topological insulators Bi2Te3 and Sb2Te3 are promising materials for electronics, but both are naturally prone to vacancies and anti-site defects that move the Fermi energy onto the bulk bands. Fabricating (Bi1-xSbx)2 Te3 (BST) with the tuned x minimizes point defects and unmasks topological surface states by reducing bulk carriers. BST thin films have shown topological surface states and quantum anomalous Hall effect. However, different studies reported variable Sb:Bi ratios used to grow an undoped BST film. Here, we develop a reliable way to grow defect-free subnanometer-flat BST thin films having the Fermi energy tuned to the Dirac point. High-resolution scanning tunneling microscopy (STM) and Landau level spectroscopy prove the importance of crystallinity and surface roughness-not only Sb:Bi ratio-for the final bulk carrier concentration. The BST thin films were doped with Cr and studied with STM with atomic resolution. Counterintuitively, Cr density is anticorrelated with the local band gap due to Cr's antiferromagnetic order. We analyze the correlations and report the relevant band gap values. Predictably, high external magnetic field compromises antiferromagnetic order, and the local band gap increases. US DOE DE-SC0014335; Moore Found. GBMF4860; F. Seitz MRL.

Tunable optical properties of ZnCdTe2-xSex(x =0.625) chalcopyrite for photovoltaics; a mBJLDA approach

NASA Astrophysics Data System (ADS)

Kashyap, Manish K.; Paudyal, D.; Harmon, B. N.

In the present study, we have performed ab-initio simulations of sp-element defect in ZnCdTe2-xSex (x =0.625) chalcopyrite to check the tuning of band gap as compared to the pristine case. The exchange and correlation (XC) effects are taken into account by an orbital independent modified Becke-Johnson (mBJ) potential as coupled with Local Density Approximation (LDA) for these calculations. The calculated energy band structures show a direct band gap at the point in the brillouin zone for the pristine as well as the defected case and the band gap decreases with inclusion of sp-disorder. The imaginary dielectric function predicts the optical band gap of pristine ZnCdTe2 very close to the experimental value and the results are in reasonable agreement without applying any scissor operator. With inclusion of sp-element defect, the optical spectra is tuned to optimal region, suitable for photovoltaics. It is apparent that mBJ functional is well suited for calculating electronic structure of pristine as well as defected ZnCdTe2chalcopyrite. MKK acknowledges financial support from UGC, India in the form of RAMAN Post-doctoral fellowship. This work at Ames Laboratory was supported by the DOE, Office of Basic Energy Sciences, Materials Sciences Division under contract No. DE-AC02-07CH11358.

Band gap tuning of amorphous Al oxides by Zr alloying

DOE Office of Scientific and Technical Information (OSTI.GOV)

Canulescu, S., E-mail: stec@fotonik.dtu.dk; Schou, J.; Jones, N. C.

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-linearlymore » 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}.« less

A note on anomalous band-gap variations in semiconductors with temperature

NASA Astrophysics Data System (ADS)

Chakraborty, P. K.; Mondal, B. N.

2018-03-01

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.

All-Phononic Digital Transistor on the Basis of Gap-Soliton Dynamics in an Anharmonic Oscillator Ladder.

PubMed

Malishava, Merab; Khomeriki, Ramaz

2015-09-04

A conceptual mechanism of amplification of phonons by phonons on the basis of a nonlinear band-gap transmission (supratransmission) phenomenon is presented. As an example, a system of weakly coupled chains of anharmonic oscillators is considered. One (source) chain is driven harmonically by a boundary with a frequency located in the upper band close to the band edge of the ladder system. Amplification happens when a second (gate) chain is driven by a small signal in the counterphase and with the same frequency as the first chain. If the total driving of both chains overcomes the band-gap transmission threshold, the large amplitude band-gap soliton emerges and the amplification scenario is realized. The mechanism is interpreted as the nonlinear superposition of evanescent and propagating nonlinear modes manifesting in a single or double soliton generation working in band-gap or bandpass regimes, respectively. The results could be straightforwardly generalized for all-optical or all-magnonic contexts and have all the promise of logic gate operations.

Experimental evidence of locally resonant sonic band gap in two-dimensional phononic stubbed plates

NASA Astrophysics Data System (ADS)

Oudich, Mourad; Senesi, Matteo; Assouar, M. Badreddine; Ruzenne, Massimo; Sun, Jia-Hong; Vincent, Brice; Hou, Zhilin; Wu, Tsung-Tsong

2011-10-01

We provide experimental evidence of the existence of a locally resonant sonic band gap in a two-dimensional stubbed plate. Structures consisting of a periodic arrangement of silicone rubber stubs deposited on a thin aluminium plate were fabricated and characterized. Brillouin spectroscopy analysis is carried out to determine the elastic constants of the used rubber. The constants are then implemented in an efficient finite-element model that predicts the band structure and transmission to identify the theoretical band gap. We measure a complete sonic band gap for the out-of-plane Lamb wave modes propagating in various samples fabricated with different stub heights. Frequency domain measurements of full wave field and transmission are performed through a scanning laser Doppler vibrometer. A complete band gap from 1.9 to 2.6 kHz is showed using a sample with 6-mm stub diameter, 5-mm thickness, and 1-cm structure periodicity. Very good agreement between numerical and experimental results is obtained.

All-Phononic Digital Transistor on the Basis of Gap-Soliton Dynamics in an Anharmonic Oscillator Ladder

NASA Astrophysics Data System (ADS)

Malishava, Merab; Khomeriki, Ramaz

2015-09-01

A conceptual mechanism of amplification of phonons by phonons on the basis of a nonlinear band-gap transmission (supratransmission) phenomenon is presented. As an example, a system of weakly coupled chains of anharmonic oscillators is considered. One (source) chain is driven harmonically by a boundary with a frequency located in the upper band close to the band edge of the ladder system. Amplification happens when a second (gate) chain is driven by a small signal in the counterphase and with the same frequency as the first chain. If the total driving of both chains overcomes the band-gap transmission threshold, the large amplitude band-gap soliton emerges and the amplification scenario is realized. The mechanism is interpreted as the nonlinear superposition of evanescent and propagating nonlinear modes manifesting in a single or double soliton generation working in band-gap or bandpass regimes, respectively. The results could be straightforwardly generalized for all-optical or all-magnonic contexts and have all the promise of logic gate operations.

Doping-dependent correlation effects in (Sr1-xLax) 3Ir2O7

NASA Astrophysics Data System (ADS)

Affeldt, Gregory; Hogan, Tom; Denlinger, Jonathan D.; Vishwanath, Ashvin; Wilson, Stephen D.; Lanzara, Alessandra

2018-03-01

We have measured the signatures of electronic energy scales and their doping evolution in the band structure of (Sr1-xLax) 3Ir2O7 using angle-resolved photoemission spectroscopy. While band splittings and positions corresponding to the bilayer splitting and spin-orbit coupling undergo only small changes, the Mott gap and effective mass of both the lower Hubbard band and conduction band exhibit strong variations with doping. These changes correspond to similar observations in the cuprate superconductors, and are likely connected to the changing effective Coulomb interaction upon addition of itinerant carriers.

Redox levels in aqueous solution: Effect of van der Waals interactions and hybrid functionals.

PubMed

Ambrosio, Francesco; Miceli, Giacomo; Pasquarello, Alfredo

2015-12-28

We investigate redox levels in aqueous solution using a combination of ab initio molecular dynamics (MD) simulations and thermodynamic integration methods. The molecular dynamics are performed with both the semilocal Perdew-Burke-Ernzerhof functional and a nonlocal functional (rVV10) accounting for van der Waals (vdW) interactions. The band edges are determined through three different schemes, namely, from the energy of the highest occupied and of the lowest unoccupied Kohn-Sham states, from total-energy differences, and from a linear extrapolation of the density of states. It is shown that the latter does not depend on the system size while the former two are subject to significant finite-size effects. For the redox levels, we provide a formulation in analogy to the definition of charge transition levels for defects in crystalline materials. We consider the H(+)/H2 level defining the standard hydrogen electrode, the OH(-)/OH(∗) level corresponding to the oxidation of the hydroxyl ion, and the H2O/OH(∗) level for the dehydrogenation of water. In spite of the large structural modifications induced in liquid water, vdW interactions do not lead to any significant structural effect on the calculated band gap and band edges. The effect on the redox levels is also small since the solvation properties of ionic species are little affected by vdW interactions. Since the electronic properties are not significantly affected by the underlying structural properties, it is justified to perform hybrid functional calculations on the configurations of our MD simulations. The redox levels calculated as a function of the fraction α of Fock exchange are found to remain constant, reproducing a general behavior previously observed for charge transition levels of defects. Comparison with experimental values shows very good agreement. At variance, the band edges and the band gap evolve linearly with α. For α ≃ 0.40, we achieve a band gap, band-edge positions, and redox levels in overall good agreement with experiment.

Redox levels in aqueous solution: Effect of van der Waals interactions and hybrid functionals

NASA Astrophysics Data System (ADS)

Ambrosio, Francesco; Miceli, Giacomo; Pasquarello, Alfredo

2015-12-01

We investigate redox levels in aqueous solution using a combination of ab initio molecular dynamics (MD) simulations and thermodynamic integration methods. The molecular dynamics are performed with both the semilocal Perdew-Burke-Ernzerhof functional and a nonlocal functional (rVV10) accounting for van der Waals (vdW) interactions. The band edges are determined through three different schemes, namely, from the energy of the highest occupied and of the lowest unoccupied Kohn-Sham states, from total-energy differences, and from a linear extrapolation of the density of states. It is shown that the latter does not depend on the system size while the former two are subject to significant finite-size effects. For the redox levels, we provide a formulation in analogy to the definition of charge transition levels for defects in crystalline materials. We consider the H+/H2 level defining the standard hydrogen electrode, the OH-/OH∗ level corresponding to the oxidation of the hydroxyl ion, and the H2O/OH∗ level for the dehydrogenation of water. In spite of the large structural modifications induced in liquid water, vdW interactions do not lead to any significant structural effect on the calculated band gap and band edges. The effect on the redox levels is also small since the solvation properties of ionic species are little affected by vdW interactions. Since the electronic properties are not significantly affected by the underlying structural properties, it is justified to perform hybrid functional calculations on the configurations of our MD simulations. The redox levels calculated as a function of the fraction α of Fock exchange are found to remain constant, reproducing a general behavior previously observed for charge transition levels of defects. Comparison with experimental values shows very good agreement. At variance, the band edges and the band gap evolve linearly with α. For α ≃ 0.40, we achieve a band gap, band-edge positions, and redox levels in overall good agreement with experiment.

Opening and closing of band gaps in magnonic waveguide by rotating the triangular antidots - A micromagnetic study

NASA Astrophysics Data System (ADS)

Vivek, T.; Bhoomeeswaran, H.; Sabareesan, P.

2018-05-01

Spin waves in ID periodic triangular array of antidots are encarved in a permalloy magnonic waveguide is investigated through micromagnetic simulation. The effect of the rotating array of antidots and in-plane rotation of the scattering centers on the band structure are investigated, to indicate new possibilities of fine tuning of spin-wave filter pass and stop bands. The results show that, the opening and closing of band gaps paves a way for band pass and stop filters on waveguide. From the results, the scattering center and strong spatial distribution field plays crucible role for controlling opening and closing bandgap width of ˜12 GHz for 0° rotation. We have obtained a single narrow bandgap of width 1GHz is obtained for 90° rotation of the antidot. Similarly, the tunability is achieved for desired microwave applications done by rotating triangular antidots with different orientation.

Measuring the band structures of periodic beams using the wave superposition method

NASA Astrophysics Data System (ADS)

Junyi, L.; Ruffini, V.; Balint, D.

2016-11-01

Phononic crystals and elastic metamaterials are artificially engineered periodic structures that have several interesting properties, such as negative effective stiffness in certain frequency ranges. An interesting property of phononic crystals and elastic metamaterials is the presence of band gaps, which are bands of frequencies where elastic waves cannot propagate. The presence of band gaps gives this class of materials the potential to be used as vibration isolators. In many studies, the band structures were used to evaluate the band gaps. The presence of band gaps in a finite structure is commonly validated by measuring the frequency response as there are no direct methods of measuring the band structures. In this study, an experiment was conducted to determine the band structure of one dimension phononic crystals with two wave modes, such as a bi-material beam, using the frequency response at only 6 points to validate the wave superposition method (WSM) introduced in a previous study. A bi-material beam and an aluminium beam with varying geometry were studied. The experiment was performed by hanging the beams freely, exciting one end of the beams, and measuring the acceleration at consecutive unit cells. The measured transfer function of the beams agrees with the analytical solutions but minor discrepancies. The band structure was then determined using WSM and the band structure of one set of the waves was found to agree well with the analytical solutions. The measurements taken for the other set of waves, which are the evanescent waves in the bi-material beams, were inaccurate and noisy. The transfer functions at additional points of one of the beams were calculated from the measured band structure using WSM. The calculated transfer function agrees with the measured results except at the frequencies where the band structure was inaccurate. Lastly, a study of the potential sources of errors was also conducted using finite element modelling and the errors in the dispersion curve measured from the experiments were deduced to be a result of a combination of measurement noise, the different placement of the accelerometer with finite mass, and the torsional mode.

Luminescence of CdSe/ZnS quantum dots infiltrated into an opal matrix

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gruzintsev, A. N.; Emelchenko, G. A.; Masalov, V. M.

The effect of the photonic band gap in the photonic crystal, the synthesized SiO{sub 2} opal with embedded CdSe/ZnS quantum dots, on its luminescence in the visible spectral region is studied. It is shown that the position of the photonic band gap in the luminescence and reflectance spectra for the infiltrated opal depends on the diameter of the constituent nanospheres and on the angle of recording the signal. The optimal conditions for embedding the CdSe/ZnS quantum dots from the solution into the opal matrix are determined. It is found that, for the opal-CdSe/ZnS nanocomposites, the emission intensity decreases and themore » luminescence decay time increases in the spatial directions, in which the spectral positions of the photonic band gap and the luminescence peak of the quantum dots coincide.« less

Hydrothermal temperature effect on crystal structures, optical properties and electrical conductivity of ZnO nanostructures

NASA Astrophysics Data System (ADS)

Dhafina, Wan Almaz; Salleh, Hasiah; Daud, Mohd Zalani; Ghazali, Mohd Sabri Mohd; Ghazali, Salmah Mohd

2017-09-01

ZnO is an wide direct band gap semiconductor and possess rich family of nanostructures which turned to be a key role in the nanotechnology field of applications. Hydrothermal method was proven to be simple, robust and low cost among the reported methods to synthesize ZnO nanostructures. In this work, the properties of ZnO nanostructures were altered by varying temperatures of hydrothermal process. The changes in term of morphological, crystal structures, optical properties and electrical conductivity were investigated. A drastic change of ZnO nanostructures morphology and decreases of 002 diffraction peak were observed as the hydrothermal temperature increased. The band gap of samples decreased as the size of ZnO nanostructure increased, whereas the electrical conductivity had no influence on the band gap value but more on the morphology of ZnO nanostructures instead.

Symmetry driven control of optical properties in WO 3 films

DOE PAGES

Herklotz, A.; Rus, S. F.; KC, S.; ...

2017-06-23

Optical band gap control of semiconducting thin films is critical for the optimization of photoelectronic and photochemical applications. In this work, we demonstrate that the optical band gap of WO 3 films can be continuously controlled through uniaxial strain induced by low-energy helium implantation. We show that the implantation of He into epitaxially grown and coherently strained WO 3 films can be used to induce single axis out-of-plane lattice expansion of up to 2%. Ellipsometric spectroscopy reveals that this lattice expansion shifts the absorption spectrum to lower energies and effectively reduces the optical band gap by about 0.18 eV permore » percent expansion of the out-of-plane unit cell length. Furthermore, density functional calculations show that this response is a direct result of changes in orbital degeneracy driven by changes in the octahedral rotations and tilts.« less

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

PubMed

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

2014-12-01

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

Ab initio studies of isolated hydrogen vacancies in graphane

NASA Astrophysics Data System (ADS)

Mapasha, R. E.; Molepo, M. P.; Chetty, N.

2016-05-01

We present a density functional study of various hydrogen vacancies located on a single hexagonal ring of graphane (fully hydrogenated graphene) considering the effects of charge states and the position of the Fermi level. We find that uncharged vacancies that lead to a carbon sublattice balance are energetically favorable and are wide band gap systems just like pristine graphane. Vacancies that do create a sublattice imbalance introduce spin polarized states into the band gap, and exhibit a half-metallic behavior with a magnetic moment of 1.00 μB per vacancy. The results show the possibility of using vacancies in graphane for novel spin-based applications. When charging such vacancy configurations, the deep donor (+1/0) and deep acceptor (0/-1) transition levels within the band gap are noted. We also note a half-metallic to metallic transition and a significant reduction of the induced magnetic moment due to both negative and positive charge doping.

Band-Gap Engineering in ZnO Thin Films: A Combined Experimental and Theoretical Study

NASA Astrophysics Data System (ADS)

Pawar, Vani; Jha, Pardeep K.; Panda, S. K.; Jha, Priyanka A.; Singh, Prabhakar

2018-05-01

Zinc oxide thin films are synthesized and characterized using x-ray diffraction, field-emission scanning electron microscopy, atomic force microscopy, and optical spectroscopy. Our results reveal that the structural, morphological, and optical properties are closely related to the stress of the sample provided that the texture of the film remains the same. The anomalous results are obtained once the texture is altered to a different orientation. We support this experimental observation by carrying out first-principles hybrid functional calculations for two different orientations of the sample and show that the effect of quantum confinement is much stronger for the (100) surface than the (001) surface of ZnO. Furthermore, our calculations provide a route to enhance the band gap of ZnO by more than 50% compared to the bulk band gap, opening up possibilities for wide-range industrial applications.

Geometric phase for a two-level system in photonic band gab crystal

NASA Astrophysics Data System (ADS)

Berrada, K.

2018-05-01

In this work, we investigate the geometric phase (GP) for a qubit system coupled to its own anisotropic and isotropic photonic band gap (PBG) crystal environment without Born or Markovian approximation. The qubit frequency affects the GP of the qubit directly through the effect of the PBG environment. The results show the deviation of the GP depends on the detuning parameter and this deviation will be large for relatively large detuning of atom frequency inside the gap with respect to the photonic band edge. Whereas for detunings outside the gap, the GP of the qubit changes abruptly to zero, exhibiting collapse phenomenon of the GP. Moreover, we find that the GP in the isotropic PBG photonic crystal is more robust than that in the anisotropic PBG under the same condition. Finally, we explore the relationship between the variation of the GP and population in terms of the physical parameters.

A first-principles study of the electrically tunable band gap in few-layer penta-graphene.

PubMed

Wang, Jinjin; Wang, Zhanyu; Zhang, R J; Zheng, Y X; Chen, L Y; Wang, S Y; Tsoo, Chia-Chin; Huang, Hung-Ji; Su, Wan-Sheng

2018-06-25

The structural and electronic properties of bilayer (AA- and AB-stacked) and tri-layer (AAA-, ABA- and AAB-stacked) penta-graphene (PG) have been investigated in the framework of density functional theory. The present results demonstrate that the ground state energy in AB stacking is lower than that in AA stacking, whereas ABA stacking is found to be the most energetically favorable, followed by AAB and AAA stackings. All considered model configurations are found to be semiconducting, independent of the stacking sequence. In the presence of a perpendicular electric field, their band gaps can be significantly reduced and completely closed at a specific critical electric field strength, demonstrating a Stark effect. These findings show that few-layer PG will have tremendous opportunities to be applied in nanoscale electronic and optoelectronic devices owing to its tunable band gap.

Investigation of the optical property and photocatalytic activity of mixed phase nanocrystalline titania

NASA Astrophysics Data System (ADS)

Paul, Susmita; Choudhury, Amarjyoti

2014-10-01

Mixed phase nanocrystalline titania are prepared by simple sol-gel method. The physico-chemical characteristics of the prepared nanoparticles are studied with X-ray diffraction, high-resolution transmission electron microscopy, RAMAN, BET, UV-Vis, steady state and time resolved photoluminescence. X-ray diffraction and Raman spectra clearly demarcate the anatase and rutile phase as both the phases give different diffraction patterns and Raman peaks. A comparison in the band gap indicates that pure anatase and rutile phase have band gap in the UV region, whereas a mixture of these phases has lower band gap and corresponds to the visible region. Steady state and time resolved photoluminescence are employed to understand the emissivity and carrier lifetime. The photocatalytic activity is evaluated by monitoring the degradation of phenol under visible light illumination. Due to the synergistic effect of mixed anatase and rutile phases, mixed phase nanocrystalline titania exhibit superior photocatalytic activity.

Valley polarization in silicene induced by circularly-polarized resonance light

NASA Astrophysics Data System (ADS)

Cao, Jie; Qi, Fenghua

2017-06-01

In the presence of circularly-polarized resonance light, silicene develops dynamical band gaps in its quasi-energy band structure. Using numerical calculations, our results show that the gap appearing at ħω/2, where ħω is the photon energy. More importantly, we find that these gaps are non-symmetric for two inequivalent valleys. Therefore we can introduce light-controlled valley polarization in these dynamical band gaps. Different valleytronic devices can be realized using this technique.

The effects of temperature, hydrostatic pressure and size on optical gain for GaAs spherical quantum dot laser with hydrogen impurity

NASA Astrophysics Data System (ADS)

Owji, Erfan; Keshavarz, Alireza; Mokhtari, Hosein

2016-10-01

In this paper, the effects of temperature, hydrostatic pressure and size on optical gain for GaAs spherical quantum dot laser with hydrogen impurity are investigated. For this purpose, the effects of temperature, pressure and quantum dot size on the band gap energy, effective mass, and dielectric constant are studied. The eigenenergies and eigenstates for valence and conduction band are calculated by using Runge-Kutta numerical method. Results show that changes in the temperature, pressure and size lead to the alteration of the band gap energy and effective mass. Also, increasing the temperature redshifts the optical gain peak and at special temperature ranges lead to increasing or decreasing of it. Further, by reducing the size, temperature-dependent of optical gain is decreased. Additionally, enhancing of the hydrostatic pressure blueshifts the peak of optical gain, and its behavior as a function of pressure which depends on the size. Finally, increasing the radius rises the redshifts of the peak of optical gain.

Achieving omnidirectional photonic band gap in sputter deposited TiO{sub 2}/SiO{sub 2} one dimensional photonic crystal

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jena, S., E-mail: shuvendujena9@gmail.com; Tokas, R. B.; Sarkar, P.

2015-06-24

The multilayer structure of TiO{sub 2}/SiO{sub 2} (11 layers) as one dimensional photonic crystal (1D PC) has been designed and then fabricated by using asymmetric bipolar pulse DC magnetron sputtering technique for omnidirectional photonic band gap. The experimentally measured photonic band gap (PBG) in the visible region is well matched with the theoretically calculated band structure (ω vs. k) diagram. The experimentally measured omnidirectional reflection band of 44 nm over the incident angle range of 0°-70° is found almost matching within the theoretically calculated band.

The Role of Work Function and Band Gap in Resistive Switching Behaviour of ZnTe Thin Films

NASA Astrophysics Data System (ADS)

Rowtu, Srinu; Sangani, L. D. Varma; Krishna, M. Ghanashyam

2018-02-01

Resistive switching behavior by engineering the electrode work function and band gap of ZnTe thin films is demonstrated. The device structures Au/ZnTe/Au, Au/ZnTe/Ag, Al/ZnTe/Ag and Pt/ZnTe/Ag were fabricated. ZnTe was deposited by thermal evaporation and the stoichiometry and band gap were controlled by varying the source-substrate distance. Band gap could be varied between 1.0 eV to approximately 4.0 eV with the larger band gap being attributed to the partial oxidation of ZnTe. The transport characteristics reveal that the low-resistance state is ohmic in nature which makes a transition to Poole-Frenkel defect-mediated conductivity in the high-resistance states. The highest R off-to- R on ratio achieved is 109. Interestingly, depending on stoichiometry, both unipolar and bipolar switching can be realized.

Dipole-allowed direct band gap silicon superlattices

PubMed Central

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

2015-01-01

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

Manipulating sonic band gaps at will: vibrational density of states in three-dimensional acoustic metamaterial composites

NASA Astrophysics Data System (ADS)

Terao, Takamichi

2018-04-01

Vibrational properties of elastic composites containing a mass-in-mass microstructure embedded in a solid matrix are numerically studied. Using a lattice model, we investigate the vibrational density of states in three-dimensional composite structures where resonant particles are randomly dispersed. By dispersing such particles in the system, a sonic band gap appears. It is confirmed that this band gap can be introduced in a desired frequency regime by changing the parameters of resonant particles and the frequency width of this band gap can be controlled by varying the concentration of the resonant particles to be dispersed. In addition, multiple sonic band gaps can be realized using different species of resonant particles. These results enable us to suggest an alternative method to fabricate devices that can inhibit the propagation of elastic waves with specific frequencies using acoustic metamaterials.

Swift heavy ion irradiation effects on structural, optical properties and ac conductivity of polypyrrole nanofibers

NASA Astrophysics Data System (ADS)

Hazarika, J.; Kumar, A.

2016-12-01

Polypyrrole (PPy) nanofibers have been synthesized by interfacial polymerization method and irradiated with 160 MeV Ni12+ ions under vacuum with fluences in the range of 1010-1012 ions/cm2. High-resolution transmission electron microscopy results show that upon swift heavy ion (SHI) irradiation the PPy nanofibers become denser. The crystallinity of PPy nanofibers increases upon SHI irradiation, while their d-spacing decreases. Upon SHI irradiation, the polaron absorption band gets red-shifted indicating reduction in the optical band gap energy of the irradiated PPy nanofibers. The indirect optical band gap energy is decreased as compared to corresponding direct optical band gap energy. The number of carbon atoms per conjugation length (N) and carbon atoms per cluster (M) of the SHI-irradiated PPy nanofibers increase with increasing the irradiation fluence. Fourier transform infrared spectra reveal the enhancement in intensity of some characteristic vibration bands upon SHI irradiation. The thermal stability of the PPy nanofibers is enhanced on SHI irradiation. The charge carriers in both pristine and irradiated PPy nanofibers follow the correlated barrier hopping mechanism. Scaling of ac conductivity reveals that the conduction mechanism is independent of the SHI irradiation fluence.

Prediction of a two-dimensional S3N2 solid for optoelectronic applications

NASA Astrophysics Data System (ADS)

Xiao, Hang; Shi, Xiaoyang; Liao, Xiangbiao; Zhang, Yayun; Chen, Xi

2018-02-01

Two-dimensional materials have attracted tremendous attention for their fascinating electronic, optical, chemical, and mechanical properties. However, the band gaps of most reported two-dimensional (2D) materials are smaller than 2.0 eV, which has greatly restricted their optoelectronic applications in the blue and ultraviolet range of the spectrum. Here, we propose a stable trisulfur dinitride (S3N2 ) 2D crystal that is a covalent network composed solely of S-N σ bonds. The S3N2 crystal is dynamically, thermally, and chemically stable, as confirmed by the computed phonon spectrum and ab initio molecular dynamics simulations. GW calculations show that the S3N2 crystal is a wide, direct band-gap (3.92 eV) semiconductor with a small-hole effective mass. In addition, the band gap of S3N2 structures can be tuned by forming multilayer S3N2 crystals, S3N2 nanoribbons, and S3N2 nanotubes, expanding its potential applications. The anisotropic optical response of the 2D S3N2 crystal is revealed by GW-Bethe-Salpeter-equation calculations. The optical band gap of S3N2 is 2.73 eV and the exciton binding energy of S3N2 is 1.19 eV, showing a strong excitonic effect. Our result not only marks the prediction of a 2D crystal composed of nitrogen and sulfur, but also underpins potential innovations in 2D electronics and optoelectronics.

Recent Developments in Quantum-Well Infrared Photodetectors

NASA Technical Reports Server (NTRS)

Gunapala, S. D.; Bandara, K. M. S. V.

1995-01-01

Intrinsic infrared (IR) detectors in the long wavelength range (8-20 Am) are based on an optically excited interband transition, which promotes an electron across the band gap (E(sub g)) from the valence band to the conduction band as shown. These photoelectrons can be collected efficiently, thereby producing a photocurrent in the external circuit. Since the incoming photon has to promote an electron from the valence band to the conduction band, the energy of the photon (h(sub upsilon)) must be higher than the E(sub g) of the photosensitive material. Therefore, the spectral response of the detectors can be controlled by controlling the E(sub g) of the photosensitive material. Examples for such materials are Hg(1-x), Cd(x), Te, and Pb(1-x), Sn(x), Te, in which the energy gap can be controlled by varying x. This means detection of very-long-wavelength IR radiation up to 20 microns requires small band gaps down to 62 meV. It is well known that these low band gap materials, characterized by weak bonding and low melting points, are more difficult to grow and process than large-band gap semiconductors such as GaAs. These difficulties motivate the exploration of utilizing the intersub-band transitions in multiquantum well (MQW) structures made of more refractory large-band gap semiconductors. The idea of using MQW structures to detect IR radiation can be explained by using the basic principles of quantum mechanics. The quantum well is equivalent to the well-known particle in a box problem in quantum mechanics, which can be solved by the time independent Schroudiner equation.

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sung, S. J.; Lee, P. R.; Kim, J. G.

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}.more » 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.« less

Tailoring the electronic structure of β-Ga2O3 by non-metal doping from hybrid density functional theory calculations.

PubMed

Guo, Weiyan; Guo, Yating; Dong, Hao; Zhou, Xin

2015-02-28

A systematic study using density functional theory has been performed for β-Ga2O3 doped with non-metal elements X (X = C, N, F, Si, P, S, Cl, Se, Br, and I) to evaluate the effect of doping on the band edges and photocatalytic activity of β-Ga2O3. The utilization of a more reliable hybrid density functional, as prescribed by Heyd, Scuseria and Ernzerhof, is found to be effective in predicting the band gap of β-Ga2O3 (4.5 eV), in agreement with the experimental result (4.59 eV). Based on the relaxed structures of X-doped systems, the defect formation energies and the plots of density of states have been calculated to analyze the band edges, the band gap states and the preferred doping sites. Our results show that the doping is energetically favored under Ga-rich growth conditions with respect to O-rich growth conditions. It is easier to replace the threefold coordinated O atom with non-metal elements compared to the fourfold coordinated O atom. X-doped systems (X = C, Si, P) show no change in the band gap, with the presence of discrete midgap states, which have adverse effect on the photocatalytic properties. The photocatalytic redox ability can be improved to a certain extent by doping with N, S, Cl, Se, Br, and I. The band alignments for Se-doped and I-doped β-Ga2O3 are well positioned for the feasibility of both photo-oxidation and photo-reduction of water, which are promising photocatalysts for water splitting in the visible region.

Graphene field effect transistor without an energy gap.

PubMed

Jang, Min Seok; Kim, Hyungjun; Son, Young-Woo; Atwater, Harry A; Goddard, William A

2013-05-28

Graphene is a room temperature ballistic electron conductor and also a very good thermal conductor. Thus, it has been regarded as an ideal material for postsilicon electronic applications. A major complication is that the relativistic massless electrons in pristine graphene exhibit unimpeded Klein tunneling penetration through gate potential barriers. Thus, previous efforts to realize a field effect transistor for logic applications have assumed that introduction of a band gap in graphene is a prerequisite. Unfortunately, extrinsic treatments designed to open a band gap seriously degrade device quality, yielding very low mobility and uncontrolled on/off current ratios. To solve this dilemma, we propose a gating mechanism that leads to a hundredfold enhancement in on/off transmittance ratio for normally incident electrons without any band gap engineering. Thus, our saw-shaped geometry gate potential (in place of the conventional bar-shaped geometry) leads to switching to an off state while retaining the ultrahigh electron mobility in the on state. In particular, we report that an on/off transmittance ratio of 130 is achievable for a sawtooth gate with a gate length of 80 nm. Our switching mechanism demonstrates that intrinsic graphene can be used in designing logic devices without serious alteration of the conventional field effect transistor architecture. This suggests a new variable for the optimization of the graphene-based device--geometry of the gate electrode.

Effects of van der Waals interaction and electric field on the electronic structure of bilayer MoS2.

PubMed

Xiao, Jin; Long, Mengqiu; Li, Xinmei; Zhang, Qingtian; Xu, Hui; Chan, K S

2014-10-08

The modification of the electronic structure of bilayer MoS2 by an external electric field can have potential applications in optoelectronics and valleytronics. Nevertheless, the underlying physical mechanism is not clearly understood, especially the effects of the van der Waals interaction. In this study, the spin orbit-coupled electronic structure of bilayer MoS2 has been investigated using the first-principle density functional theory. We find that the van der Waals interaction as well as the interlayer distance has significant effects on the band structure. When the interlayer distance of bilayer MoS2 increases from 0.614 nm to 0.71 nm, the indirect gap between the Γ and Λ points increases from 1.25 eV to 1.70 eV. Meanwhile, the energy gap of bilayer MoS2 transforms from an indirect one to a direct one. An external electric field can shift down (up) the energy bands of the bottom (top) MoS2 layer and also breaks the inversion symmetry of bilayer MoS2. As a result, the electric field can affect the band gaps, the spin-orbit interaction and splits the valance bands into two groups. The present study can help us understand more about the electronic structures of MoS2 materials for potential applications in electronics and optoelectronics.

Effect of thermal annealing on structure and optical band gap of Se{sub 66}Te{sub 25}In{sub 9} thin films

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dwivedi, D. K.; Pathak, H. P.; Shukla, Nitesh

2015-05-15

Thin films of a-Se{sub 66}Te{sub 25}In{sub 9} have been deposited onto a chemically cleaned glass substrate by thermal evaporation technique under vacuum. Glassy nature of the films has been ascertained by X-ray diffraction pattern. The analysis of absorption spectra, measured at normal incidence, in the spectral range 400-1100 nm has been used for the optical characterization of thin films under investigation. The effect of thermal annealing on structure and optical band gap (E{sub g}) of a-Se{sub 66}Te{sub 25}In{sub 9} have been studied.

Strain Modulation of Electronic and Heat Transport Properties of Bilayer Boronitrene

NASA Astrophysics Data System (ADS)

Yang, Ming; Sun, Fang-Yuan; Wang, Rui-Ning; Zhang, Hang; Tang, Da-Wei

2017-10-01

Strain engineering has been proven as an effective approach to modify electronic and thermal properties of materials. Recently, strain effects on two-dimensional materials have become important relevant topics in this field. We performed density functional theory studies on the electronic and heat transport properties of bilayer boronitrene samples under an isotropic strain. We demonstrate that the strain will reduce the band gap width but keep the band gap type robust and direct. The strain will enhance the thermal conductivity of the system because of the increase in specific heat. The thermal conductivity was studied as a function of the phonon mean-free path.

Effect of neutron-irradiation on optical properties of SiO2-Na2O-MgO-Al2O3 glasses

NASA Astrophysics Data System (ADS)

Sandhu, Amanpreet Kaur; Singh, Surinder; Pandey, Om Prakash

2009-07-01

Silica based glasses are used as nuclear shielding materials. The effect of radiation on these glasses varies as per the constituents used in these glasses. Glasses of different composition of SiO2-Na2OMgO-Al2O3 were made by melt casting techniques. These glasses were irradiated with neutrons of different fluences. Optical absorption measurements of neutron-irradiated silica based glasses were performed at room temperature (RT) to detect and characterize the induced radiation damage in these materials. The absorption band found for neutron-irradiated glasses are induced by hole type color centers related to non-bridging oxygen ions (NBO) located in different surroundings of glass matrix. Decrease in the transmittance indicates the formation of color-center defects. Values for band gap energy and the width of the energy tail above the mobility gap have been measured before and after irradiation. The band gap energy has been found to decrease with increasing fluence while the Urbach energy shows an increase. The effects of the composition of the glasses on these parameters have been discussed in detail in this paper.

Intrinsic quantum spin Hall and anomalous Hall effects in h-Sb/Bi epitaxial growth on a ferromagnetic MnO2 thin film.

PubMed

Zhou, Jian; Sun, Qiang; Wang, Qian; Kawazoe, Yoshiyuki; Jena, Puru

2016-06-07

Exploring a two-dimensional intrinsic quantum spin Hall state with a large band gap as well as an anomalous Hall state in realizable materials is one of the most fundamental and important goals for future applications in spintronics, valleytronics, and quantum computing. Here, by combining first-principles calculations with a tight-binding model, we predict that Sb or Bi can epitaxially grow on a stable and ferromagnetic MnO2 thin film substrate, forming a flat honeycomb sheet. The flatness of Sb or Bi provides an opportunity for the existence of Dirac points in the Brillouin zone, with its position effectively tuned by surface hydrogenation. The Dirac points in spin up and spin down channels split due to the proximity effects induced by MnO2. In the presence of both intrinsic and Rashba spin-orbit coupling, we find two band gaps exhibiting a large band gap quantum spin Hall state and a nearly quantized anomalous Hall state which can be tuned by adjusting the Fermi level. Our findings provide an efficient way to realize both quantized intrinsic spin Hall conductivity and anomalous Hall conductivity in a single material.

Computational simulation of the effects of oxygen on the electronic states of hydrogenated 3C-porous SiC

PubMed Central

2012-01-01

A computational study of the dependence of the electronic band structure and density of states on the chemical surface passivation of cubic porous silicon carbide (pSiC) was performed using ab initio density functional theory and the supercell method. The effects of the porosity and the surface chemistry composition on the energetic stability of pSiC were also investigated. The porous structures were modeled by removing atoms in the [001] direction to produce two different surface chemistries: one fully composed of silicon atoms and one composed of only carbon atoms. The changes in the electronic states of the porous structures as a function of the oxygen (O) content at the surface were studied. Specifically, the oxygen content was increased by replacing pairs of hydrogen (H) atoms on the pore surface with O atoms attached to the surface via either a double bond (X = O) or a bridge bond (X-O-X, X = Si or C). The calculations show that for the fully H-passivated surfaces, the forbidden energy band is larger for the C-rich phase than for the Si-rich phase. For the partially oxygenated Si-rich surfaces, the band gap behavior depends on the O bond type. The energy gap increases as the number of O atoms increases in the supercell if the O atoms are bridge-bonded, whereas the band gap energy does not exhibit a clear trend if O is double-bonded to the surface. In all cases, the gradual oxygenation decreases the band gap of the C-rich surface due to the presence of trap-like states. PMID:22913486

The effect of carbon nanotubes functionalization on the band-gap energy of TiO2-CNT nanocomposite

NASA Astrophysics Data System (ADS)

Shahbazi, Hessam; Shafei, Alireza; Sheibani, Saeed

2018-01-01

In this paper the morphology and structure of TiO2-CNT nanocomposite powder obtained by an in situ sol-gel process were investigated. The synthesized nanocomposite powders were characterized by X-ray diffraction (XRD), field emission scanning electron microscopy (FESEM) and diffuse reflectance spectroscopy (DRS). The effect of functionalizing of CNT on the properties was studied. XRD results showed amorphous structure before calcination. Also, anatase phase TiO2 was formed after calcination at 400 °C. The SEM results indicate different distributions of TiO2 on CNTs. As a result, well dispersed TiO2 microstructure on the surface of CNTs was observed after functionalizing, while compact and large aggregated particles were found without functionalizing. The average thickness of uniform and well-defined coated TiO2 layer was in the range of 30-40 nm. The DRS results have determined the reflective properties and band gap energies of nanocomposite powders and have shown that functionalizing of CNTs caused the change of band-gap energy from 2.98 to 2.87 eV.

Dye adsorbates BrPDI, BrGly, and BrAsp on anatase TiO2(001) for dye-sensitized solar cell applications

NASA Astrophysics Data System (ADS)

Çakır, D.; Gülseren, O.; Mete, E.; Ellialtıoǧlu, Ş.

2009-07-01

Using the first-principles plane-wave pseudopotential method within density functional theory, we systematically investigated the interaction of perylenediimide (PDI)-based dye compounds (BrPDI, BrGly, and BrAsp) with both unreconstructed (UR) and reconstructed (RC) anatase TiO2(001) surfaces. All dye molecules form strong chemical bonds with surface in the most favorable adsorption structures. In UR-BrGly, RC-BrGly, and RC-BrAsp cases, we have observed that highest occupied molecular orbital and lowest unoccupied molecular orbital levels of molecules appear within band gap and conduction-band region, respectively. Moreover, we have obtained a gap narrowing upon adsorption of BrPDI on the RC surface. Because of the reduction in effective band gap of surface-dye system and possibly achieving the visible-light activity, these results are valuable for photovoltaic and photocatalytic applications. We have also considered the effects of hydration of surface to the binding of BrPDI. It has been found that the binding energy drops significantly for the completely hydrated surfaces.

Thermoelectric Power in Bilayer Graphene Device with Ionic Liquid Gating.

PubMed

Chien, Yung-Yu; Yuan, Hongtao; Wang, Chang-Ran; Lee, Wei-Li

2016-02-08

The quest for materials showing large thermoelectric power has long been one of the important subjects in material science and technology. Such materials have great potential for thermoelectric cooling and also high figure of merit ZT thermoelectric applications. We have fabricated bilayer graphene devices with ionic-liquid gating in order to tune its band gap via application of a perpendicular electric field on a bilayer graphene. By keeping the Fermi level at charge neutral point during the cool-down, we found that the charge puddles effect can be greatly reduced and thus largely improve the transport properties at low T in graphene-based devices using ionic liquid gating. At (Vig, Vbg) = (-1 V, +23 V), a band gap of about 36.6 ± 3 meV forms, and a nearly 40% enhancement of thermoelectric power at T = 120 K is clearly observed. Our works demonstrate the feasibility of band gap tuning in a bilayer graphene using ionic liquid gating. We also remark on the significant influence of the charge puddles effect in ionic-liquid-based devices.

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

PubMed

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

2014-11-21

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

Pseudospin Dependent One-Way Transmission in Graphene-Based Topological Plasmonic Crystals

NASA Astrophysics Data System (ADS)

Qiu, Pingping; Qiu, Weibin; Ren, Junbo; Lin, Zhili; Wang, Zeyu; Wang, Jia-Xian; Kan, Qiang; Pan, Jiao-Qing

2018-04-01

Originating from the investigation of condensed matter states, the concept of quantum Hall effect and quantum spin Hall effect (QSHE) has recently been expanded to other field of physics and engineering, e.g., photonics and phononics, giving rise to strikingly unconventional edge modes immune to scattering. Here, we present the plasmonic analog of QSHE in graphene plasmonic crystal (GPC) in mid-infrared frequencies. The band inversion occurs when deforming the honeycomb lattice GPCs, which further leads to the topological band gaps and pseudospin features of the edge states. By overlapping the band gaps with different topologies, we numerically simulated the pseudospin-dependent one-way propagation of edge states. The designed GPC may find potential applications in the fields of topological plasmonics and trigger the exploration of the technique of the pseudospin multiplexing in high-density nanophotonic integrated circuits.

Photocatalytic Coatings for Exploration and Spaceport Design

NASA Technical Reports Server (NTRS)

2008-01-01

This project developed self-cleaning photocatalytic coatings that remove contamination without human intervention. The coatings chemically remove organic contaminants and leave no residue. The photocatalyst will not negatively affect other coating properties, especially corrosion resistance. Titanium dioxide, TiO2, is an extremely popular photocatalyst because of its chemical stability, nontoxicity, and low cost. TiO2 is commonly used in the photocatalytic oxidation of organic matter or pollutants in the gas and liquid phases. However, TiO2 does have some drawbacks. It has limited light absorption because of its large band-gap and suffers from a photonic efficiency of less than 10 percent for organic degradation. Dopants can lower the band-gap and improve efficiency. Since the photocatalytically active form of TiO2 is a nanocrystalline powder, it can be difficult to make a robust coating with enough catalyst loading to be effective. Photocatalysts become active when certain light energy is absorbed. When photons with an energy greater than the band-gap, Eg, (wavelengths shorter than 400 nm) impinge upon the surface of the TiO2, an electron-hole pair is formed. The electron-hole pair oxidizes adsorbed substances either directly or via reactive intermediates that form on the surface, such as hydroxyl radicals (OH) or superoxide ions (O2-). Several factors can influence the band-gap energy of TiO2, two of which are crystal structure and impurities. TiO2 exists as three crystal structures brookite, anatase, and rutile that can be controlled via heat treatment. Anatase is the most photocatalytically active crystal form of TiO2. Doping TiO2 with impurities can alter its band-gap energy, as well as its effectiveness as a catalyst. Depending on their size, dopant atoms can occupy either the substitutional or interstitial lattice positions. Atoms that are relatively large will assume the interstitial positions and create a much greater energy disturbance in the crystal than will smaller atoms that take on the substitutional positions. This energy disturbance narrows the band-gap and thus allows photons with longer wavelengths and smaller energies (such as those in the visible-light spectrum) to create electron-hole pairs. Raman spectroscopy was performed for the purpose of determining the crystal structure and the degree of crystallinity of the TiO2 particles. Reflectance measurements indicated the wavelengths of light absorbed by the different catalysts.

A Quasi-Classical Model of the Hubbard Gap in Lightly Compensated Semiconductors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Poklonski, N. A.; Vyrko, S. A.; Kovalev, A. I.

2016-03-15

A quasi-classical method for calculating the narrowing of the Hubbard gap between the A{sup 0} and A{sup +} acceptor bands in a hole semiconductor or the D{sup 0} and D{sup –} donor bands in an electron semiconductor is suggested. This narrowing gives rise to the phenomenon of a semiconductor transition from the insulator to metal state with an increase in doping level. The major (doping) impurity can be in one of three charge states (–1, 0, or +1), while the compensating impurity can be in states (+1) or (–1). The impurity distribution over the crystal is assumed to be randommore » and the width of Hubbard bands (levels), to be much smaller than the gap between them. It is shown that narrowing of the Hubbard gap is due to the formation of electrically neutral acceptor (donor) states of the quasicontinuous band of allowed energies for holes (electrons) from excited states. This quasicontinuous band merges with the top of the valence band (v band) for acceptors or with the bottom of the conduction band (c band) for donors. In other words, the top of the v band for a p-type semiconductor or the bottom of the c band for an n-type semiconductor is shifted into the band gap. The value of this shift is determined by the maximum radius of the Bohr orbit of the excited state of an electrically neutral major impurity atom, which is no larger than half the average distance between nearest impurity atoms. As a result of the increasing dopant concentration, the both Hubbard energy levels become shallower and the gap between them narrows. Analytical formulas are derived to describe the thermally activated hopping transition of holes (electrons) between Hubbard bands. The calculated gap narrowing with increasing doping level, which manifests itself in a reduction in the activation energy ε{sub 2} is consistent with available experimental data for lightly compensated p-Si crystals doped with boron and n-Ge crystals doped with antimony.« less

Effects of excitation frequency on high-order terahertz sideband generation in semiconductors

NASA Astrophysics Data System (ADS)

Xie, Xiao-Tao; Zhu, Bang-Fen; Liu, Ren-Bao

2013-10-01

We theoretically investigate the effects of the excitation frequency on the plateau of high-order terahertz sideband generation (HSG) in semiconductors driven by intense terahertz (THz) fields. We find that the plateau of the sideband spectrum strongly depends on the detuning between the near-infrared laser field and the band gap. We use the quantum trajectory theory (three-step model) to understand the HSG. In the three-step model, an electron-hole pair is first excited by a weak laser, then driven by the strong THz field, and finally recombined to emit a photon with energy gain. When the laser is tuned below the band gap (negative detuning), the electron-hole generation is a virtual process that requires quantum tunneling to occur. When the energy gained by the electron-hole pair from the THz field is less than 3.17 times the ponderomotive energy (Up), the electron and the hole can be driven to the same position and recombined without quantum tunneling, so that the HSG will have large probability amplitude. This leads to a plateau feature of the HSG spectrum with a high-frequency cutoff at about 3.17Up above the band gap. Such a plateau feature is similar to the case of high-order harmonics generation in atoms where electrons have to overcome the binding energy to escape the atomic core. A particularly interesting excitation condition in HSG is that the laser can be tuned above the band gap (positive detuning), corresponding to the unphysical ‘negative’ binding energy in atoms for high-order harmonic generation. Now the electron-hole pair is generated by real excitation, but the recombination process can be real or virtual depending on the energy gained from the THz field, which determines the plateau feature in HSG. Both the numerical calculation and the quantum trajectory analysis reveal that for positive detuning, the HSG plateau cutoff depends on the frequency of the excitation laser. In particular, when the laser is tuned more than 3.17Up above the band gap, the HSG spectrum presents no plateau feature but instead sharp peaks near the band edge and near the excitation frequency.

Effect of midgap defect states on the optical properties of Ge20Se70Te10 nano colloids

NASA Astrophysics Data System (ADS)

Cheruvalath, Ajina; Sebastian, Indu; Sebastian, Mathew; Nampoori, V. P. N.; Thomas, Sheenu

2017-10-01

In this work, we report the linear and nonlinear optical studies on a pseudo binary chalcogenide glass of composition Ge20 Se70 Te10 in its nano colloidal form. The possibility of tuning the band gap, nonlinear refractive index and nonlinear absorption of the material by changing the glass loading in the colloid has been revealed. A red shift in the band edge along with an intermediate peak in the band tail due to defect states is observed with increasing concentration. Photoluminescence studies confirm the existence of intermediate defect states in the bandgap. Nonlinear properties analyzed with open and closed aperture z scan technique reveal that the nonlinear refraction enhances due to resonant effects as the band gap of the colloid gets near the one photon absorption edge. The nonlinear absorption is prominent in the concentrated sample due to the presence of defect states which acts as an intermediate level in two step photon absorption.

Band structure of one-dimensional photonic crystal with graphene layers using the Fresnel coefficients method

NASA Astrophysics Data System (ADS)

Jafari, A.; Rahmat, A.

2018-04-01

In this paper, we have calculated the band structure of an instance of one-dimensional photonic crystal (1DPC) composed of double-layered dielectrics via the Fresnel coefficients method. Then, we supposed the addition of a thin layer of graphene to each dielectric layer and the given photonic crystal (PC) composed of dielectric-graphene composites. The effects of graphene layers on the PC band structure were evaluated. We found out that according to the effective medium theory unlike the TE polarization, the electric permittivity of the dielectric layers changed at TM polarization. As such, the band structure of PC for TM polarization changed, too. Moreover, instead of bandgap related to “zero averaged refractive index” an approximately omnidirectional bandgap appeared and a related bandgap to “𝜀 = 0” disappeared. In addition, a new angular gap branch appeared at a new frequency at TM polarization in which the width of gap increased as the angle increased.

Band nesting, massive Dirac fermions, and valley Landé and Zeeman effects in transition metal dichalcogenides: A tight-binding model

NASA Astrophysics Data System (ADS)

Bieniek, Maciej; Korkusiński, Marek; Szulakowska, Ludmiła; Potasz, Paweł; Ozfidan, Isil; Hawrylak, Paweł

2018-02-01

We present here the minimal tight-binding model for a single layer of transition metal dichalcogenides (TMDCs) MX 2(M , metal; X , chalcogen) which illuminates the physics and captures band nesting, massive Dirac fermions, and valley Landé and Zeeman magnetic field effects. TMDCs share the hexagonal lattice with graphene but their electronic bands require much more complex atomic orbitals. Using symmetry arguments, a minimal basis consisting of three metal d orbitals and three chalcogen dimer p orbitals is constructed. The tunneling matrix elements between nearest-neighbor metal and chalcogen orbitals are explicitly derived at K ,-K , and Γ points of the Brillouin zone. The nearest-neighbor tunneling matrix elements connect specific metal and sulfur orbitals yielding an effective 6 ×6 Hamiltonian giving correct composition of metal and chalcogen orbitals but not the direct gap at K points. The direct gap at K , correct masses, and conduction band minima at Q points responsible for band nesting are obtained by inclusion of next-neighbor Mo-Mo tunneling. The parameters of the next-nearest-neighbor model are successfully fitted to MX 2(M =Mo ; X =S ) density functional ab initio calculations of the highest valence and lowest conduction band dispersion along K -Γ line in the Brillouin zone. The effective two-band massive Dirac Hamiltonian for MoS2, Landé g factors, and valley Zeeman splitting are obtained.

Semiconductor nanostructures for plasma energetic systems

NASA Astrophysics Data System (ADS)

Mustafaev, Alexander; Smerdov, Rostislav; Klimenkov, Boris

2017-10-01

In this talk we discuss the research results of the three types of ultrasmall electrodes namely the nanoelectrode arrays based on composite nanostructured porous silicon (PS) layers, porous GaP and nanocrystals of ZnO. These semiconductor materials are of great interest to nano- and optoelectronic applications by virtue of their high specific surface area and extensive capability for surface functionalization. The use of semiconductor (GaN) cathodes in photon-enhanced thermionic emission systems has also proved to be effective although only a few (less than 1%) of the incident photons exceed the 3.3 eV GaN band gap. This significant drawback provided us with a solid foundation for our research in the field of nanostructured PS, and composite materials based on it exhibiting nearly optimal parameters in terms of the band gap (1.1 eV). The band gap modification for PS nanostructured layers is possible in the range of less than 1 eV and 3 eV due to the existence of quantum confinement effect and the remarkable possibilities of PS surface alteration thus providing us with a suitable material for both cathode and anode fabrication. The obtained results are applicable for solar concentration and thermionic energy conversion systems. Dr. Sci., Ph.D, Principal Scientist, Professor.

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

NASA Astrophysics Data System (ADS)

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

2005-07-01

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

Opening the band gap of graphene through silicon doping for the improved performance of graphene/GaAs heterojunction solar cells

NASA Astrophysics Data System (ADS)

Zhang, S. J.; Lin, S. S.; Li, X. Q.; Liu, X. Y.; Wu, H. A.; Xu, W. L.; Wang, P.; Wu, Z. Q.; Zhong, H. K.; Xu, Z. J.

2015-12-01

Graphene has attracted increasing interest due to its remarkable properties. However, the zero band gap of monolayered graphene limits it's further electronic and optoelectronic applications. Herein, we have synthesized monolayered silicon-doped graphene (SiG) with large surface area using a chemical vapor deposition method. Raman and X-ray photoelectron spectroscopy measurements demonstrate that the silicon atoms are doped into graphene lattice at a doping level of 2.7-4.5 at%. Electrical measurements based on a field effect transistor indicate that the band gap of graphene has been opened via silicon doping without a clear degradation in carrier mobility, and the work function of SiG, deduced from ultraviolet photoelectron spectroscopy, was 0.13-0.25 eV larger than that of graphene. Moreover, when compared with the graphene/GaAs heterostructure, SiG/GaAs exhibits an enhanced performance. The performance of 3.4% silicon doped SiG/GaAs solar cell has been improved by 33.7% on average, which was attributed to the increased barrier height and improved interface quality. Our results suggest that silicon doping can effectively engineer the band gap of monolayered graphene and SiG has great potential in optoelectronic device applications.Graphene has attracted increasing interest due to its remarkable properties. However, the zero band gap of monolayered graphene limits it's further electronic and optoelectronic applications. Herein, we have synthesized monolayered silicon-doped graphene (SiG) with large surface area using a chemical vapor deposition method. Raman and X-ray photoelectron spectroscopy measurements demonstrate that the silicon atoms are doped into graphene lattice at a doping level of 2.7-4.5 at%. Electrical measurements based on a field effect transistor indicate that the band gap of graphene has been opened via silicon doping without a clear degradation in carrier mobility, and the work function of SiG, deduced from ultraviolet photoelectron spectroscopy, was 0.13-0.25 eV larger than that of graphene. Moreover, when compared with the graphene/GaAs heterostructure, SiG/GaAs exhibits an enhanced performance. The performance of 3.4% silicon doped SiG/GaAs solar cell has been improved by 33.7% on average, which was attributed to the increased barrier height and improved interface quality. Our results suggest that silicon doping can effectively engineer the band gap of monolayered graphene and SiG has great potential in optoelectronic device applications. Electronic supplementary information (ESI) available: Synthetic process of the SiG sheet; UPS spectra of SiG and graphene; J-V curves for the SiG/GaAs and graphene/GaAs solar cells under dark conditions and AM1.5 illumination at 100 mW cm-2, respectively; Statistic PCE of SiG/GaAs solar cells with different Si doping levels; EQE of SiG/GaAs and graphene/GaAs solar cells; a comparison of the parameters between the SiG and graphene/GaAs solar cells. See DOI: 10.1039/c5nr06345k

Anhydrous crystals of DNA bases are wide gap semiconductors.

PubMed

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

2011-05-07

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

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

PubMed

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

2017-09-25

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

Stabilization of Fermi level via electronic excitation in Sn doped CdO thin films

NASA Astrophysics Data System (ADS)

Das, Arkaprava; Singh, Fouran

2018-04-01

Pure and Sn doped CdO sol-gel derived thin films were deposited on corning glass substrate and further irradiated by swift heavy ion (SHI) (Ag and O) with fluence upto 3×1013 ions/cm2. The observed tensile stress from X-ray diffraction pattern at higher fluence for Ag ions can be corroborated to the imbrications of cylindrical tracks due to multiple impacts. The anomalous band gap enhancement after irradiation may be attributed to the consolidated effect of Burstein-Moss shift (BMS) and impurity induced virtual gap states (ViGs). At higher excitation density as Fermi stabilization level (EFS) tends to coincide with charge neutrality level (CNL), band gap enhancement saturates as further creation of additional defects inside the lattice becomes unsustainable. Raman spectroscopy divulges an intensity enhancement of 478 cm-1 LO phonon mode with Sn doping and irradiation induces further asymmetric peak broadening due to damage and disordering inside the lattice. However for 3% Sn doped thin film irradiated with Ag ions having 3×1013 fluence shows a drastic change in structural properties and reduction in band gap which might be attributed to the generation of localized energy levels between conduction and valance band due to high density of defects.

Magnetic, superconducting and electron-boson properties of GdO(F)FeAs oxypnictides

NASA Astrophysics Data System (ADS)

Kuzmicheva, Tatiana; Sadakov, Andrey; Muratov, Andrei; Kuzmichev, Svetoslav; Khlybov, Yevgeny; Kulikova, Lyudmila; Eltsev, Yuri

2018-05-01

We performed comprehensive studies of nearly optimal fluorine-substituted GdO1-xFx FeAs oxypnictide superconductors with TC = 48 - 53 K . Specific heat measurements revealed a sharp peak at T = 3.5 K that shifts to lower temperatures with magnetic field increase. This peak corresponds to an antiferromagnetic ordering in Gd3+ ion sublattice and may indicate coexistence between superconducting and magnetic orderings. Andreev transport through artificially made constriction demonstrated two channels for the carriers from the band(s) with the large superconducting gap as well as from those with the small gap. As expected, the presence of a transport channel with the bands mixing (ΔL +ΔS) was not detected. Using intrinsic multiple Andreev reflections effect (IMARE) spectroscopy, we determined two superconducting gaps, ΔS ≈ 2.7 meV , and ΔL ≈ 11.6 meV . The reproducible fine structure in the dI(V)/dV spectra of the Andreev contacts (satellites of the main subharmonic gap structure for ΔL) was interpreted as caused by a resonant emission of bosons with the energy ε0 = 12 - 15 meV ≈ΔL +ΔS during the process of multiple Andreev reflections (MAR) for normal carriers in ΔL-band(s) transport channel.

Electronic Structures of Free-Standing Nanowires made from Indirect Bandgap Semiconductor Gallium Phosphide

PubMed Central

Liao, Gaohua; Luo, Ning; Chen, Ke-Qiu; Xu, H. Q.

2016-01-01

We present a theoretical study of the electronic structures of freestanding nanowires made from gallium phosphide (GaP)—a III-V semiconductor with an indirect bulk bandgap. We consider [001]-oriented GaP nanowires with square and rectangular cross sections, and [111]-oriented GaP nanowires with hexagonal cross sections. Based on tight binding models, both the band structures and wave functions of the nanowires are calculated. For the [001]-oriented GaP nanowires, the bands show anti-crossing structures, while the bands of the [111]-oriented nanowires display crossing structures. Two minima are observed in the conduction bands, while the maximum of the valence bands is always at the Γ-point. Using double group theory, we analyze the symmetry properties of the lowest conduction band states and highest valence band states of GaP nanowires with different sizes and directions. The band state wave functions of the lowest conduction bands and the highest valence bands of the nanowires are evaluated by spatial probability distributions. For practical use, we fit the confinement energies of the electrons and holes in the nanowires to obtain an empirical formula. PMID:27307081

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bang, Yunkyu; Stewart, G. R.

Although the pairing mechanism of Fe-based superconductors (FeSCs) has not yet been settled with consensus with regard to the pairing symmetry and the superconducting (SC) gap function, the vast majority of experiments support the existence of spin-singlet signchanging s-wave SC gaps on multi-bands (s±-wave state). This multi-band s±-wave state is a very unique gap state per se and displays numerous unexpected novel SC properties, such as a strong reduction of the coherence peak, non-trivial impurity effects, nodal-gap-like nuclear magnetic resonance signals, various Volovik effects in the specific heat (SH) and thermal conductivity, and anomalous scaling behaviors with a SH jumpmore » and condensation energy versus Tc, etc. In particular, many of these non-trivial SC properties can easily be mistaken as evidence for a nodal-gap state such as a d-wave gap. In this review, we provide detailed explanations of the theoretical principles for the various non-trivial SC properties of the s±-wave pairing state, and then critically compare the theoretical predictions with experiments on FeSCs. This will provide a pedagogical overview of to what extent we can coherently understand the wide range of different experiments on FeSCs within the s±-wave gap model.« less

Superconducting properties of the s ± -wave state: Fe-based superconductors

DOE PAGES

Bang, Yunkyu; Stewart, G. R.

2017-02-13

Although the pairing mechanism of Fe-based superconductors (FeSCs) has not yet been settled with consensus with regard to the pairing symmetry and the superconducting (SC) gap function, the vast majority of experiments support the existence of spin-singlet signchanging s-wave SC gaps on multi-bands (s±-wave state). This multi-band s±-wave state is a very unique gap state per se and displays numerous unexpected novel SC properties, such as a strong reduction of the coherence peak, non-trivial impurity effects, nodal-gap-like nuclear magnetic resonance signals, various Volovik effects in the specific heat (SH) and thermal conductivity, and anomalous scaling behaviors with a SH jumpmore » and condensation energy versus Tc, etc. In particular, many of these non-trivial SC properties can easily be mistaken as evidence for a nodal-gap state such as a d-wave gap. In this review, we provide detailed explanations of the theoretical principles for the various non-trivial SC properties of the s±-wave pairing state, and then critically compare the theoretical predictions with experiments on FeSCs. This will provide a pedagogical overview of to what extent we can coherently understand the wide range of different experiments on FeSCs within the s±-wave gap model.« less

Evolution of electronic structure as a function of layer thickness in group-VIB transition metal dichalcogenides: emergence of localization prototypes.

PubMed

Zhang, Lijun; Zunger, Alex

2015-02-11

Layered group-VIB transition metal dichalcogenides (with the formula of MX2) are known to show a transition from an indirect band gap in the thick n-monolayer stack (MX2)n to a direct band gap at the n = 1 monolayer limit, thus converting the system into an optically active material suitable for a variety of optoelectronic applications. The origin of this transition has been attributed predominantly to quantum confinement effect at reduced n. Our analysis of the evolution of band-edge energies and wave functions as a function of n using ab initio density functional calculations including the long-range dispersion interaction reveals (i) the indirect-to-direct band gap transformation is triggered not only by (kinetic-energy controlled) quantum confinement but also by (potential-energy controlled) band repulsion and localization. On its own, neither of the two effects can explain by itself the energy evolution of the band-edge states relevant to the transformation; (ii) when n decreased, there emerge distinct regimes with characteristic localization prototypes of band-edge states deciding the optical response of the system. They are distinguished by the real-space direct/indirect in combination with momentum-space direct/indirect nature of electron and hole states and give rise to distinct types of charge distribution of the photoexcited carriers that control excitonic behaviors; (iii) the various regimes associated with different localization prototypes are predicted to change with modification of cations and anions in the complete MX2 (M = Cr, Mo, W and X = S, Se, Te) series. These results offer new insight into understanding the excitonic properties (e.g., binding energy, lifetime etc.) of multiple layered MX2 and their heterostructures.

Negative space charge effects in photon-enhanced thermionic emission solar converters

DOE Office of Scientific and Technical Information (OSTI.GOV)

Segev, G.; Weisman, D.; Rosenwaks, Y.

2015-07-06

In thermionic energy converters, electrons in the gap between electrodes form a negative space charge and inhibit the emission of additional electrons, causing a significant reduction in conversion efficiency. However, in Photon Enhanced Thermionic Emission (PETE) solar energy converters, electrons that are reflected by the electric field in the gap return to the cathode with energy above the conduction band minimum. These electrons first occupy the conduction band from which they can be reemitted. This form of electron recycling makes PETE converters less susceptible to negative space charge loss. While the negative space charge effect was studied extensively in thermionicmore » converters, modeling its effect in PETE converters does not account for important issues such as this form of electron recycling, nor the cathode thermal energy balance. Here, we investigate the space charge effect in PETE solar converters accounting for electron recycling, with full coupling of the cathode and gap models, and addressing conservation of both electric and thermal energy. The analysis shows that the negative space charge loss is lower than previously reported, allowing somewhat larger gaps compared to previous predictions. For a converter with a specific gap, there is an optimal solar flux concentration. The optimal solar flux concentration, the cathode temperature, and the efficiency all increase with smaller gaps. For example, for a gap of 3 μm the maximum efficiency is 38% and the optimal flux concentration is 628, while for a gap of 5 μm the maximum efficiency is 31% and optimal flux concentration is 163.« less

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.

Multicomponent Electron-Hole Superfluidity and the BCS-BEC Crossover in Double Bilayer Graphene

NASA Astrophysics Data System (ADS)

Conti, S.; Perali, A.; Peeters, F. M.; Neilson, D.

2017-12-01

Superfluidity in coupled electron-hole sheets of bilayer graphene is predicted here to be multicomponent because of the conduction and valence bands. We investigate the superfluid crossover properties as functions of the tunable carrier densities and the tunable energy band gap Eg. For small band gaps there is a significant boost in the two superfluid gaps, but the interaction-driven excitations from the valence to the conduction band can weaken the superfluidity, even blocking the system from entering the Bose-Einstein condensate (BEC) regime at low densities. At a given larger density, a band gap Eg˜80 - 120 meV can carry the system into the strong-pairing multiband BCS-BEC crossover regime, the optimal range for realization of high-Tc superfluidity.

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Jia, E-mail: jiali@hebut.edu.cn; Research Institute for Energy Equipment Materials, Hebei University of Technology, Tianjin 300401; Zhang, Zhidong

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 ofmore » 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.« less

Second-harmonic generation at angular incidence in a negative-positive index photonic band-gap structure.

PubMed

D'Aguanno, Giuseppe; Mattiucci, Nadia; Scalora, Michael; Bloemer, Mark J

2006-08-01

In the spectral region where the refractive index of the negative index material is approximately zero, at oblique incidence, the linear transmission of a finite structure composed of alternating layers of negative and positive index materials manifests the formation of a new type of band gap with exceptionally narrow band-edge resonances. In particular, for TM-polarized (transverse magnetic) incident waves, field values that can be achieved at the band edge may be much higher compared to field values achievable in standard photonic band-gap structures. We exploit the unique properties of these band-edge resonances for applications to nonlinear frequency conversion, second-harmonic generation, in particular. The simultaneous availability of high field localization and phase matching conditions may be exploited to achieve second-harmonic conversion efficiencies far better than those achievable in conventional photonic band-gap structures. Moreover, we study the role played by absorption within the negative index material, and find that the process remains efficient even for relatively high values of the absorption coefficient.

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.

Phonon-induced ultrafast band gap control in LaTiO3

NASA Astrophysics Data System (ADS)

Gu, Mingqiang; Rondinelli, James M.

We propose a route for ultrafast band gap engineering in correlated transition metal oxides by using optically driven phonons. We show that the ∖Gamma-point electron band energies can be deterministically tuned in the nonequilibrium state. Taking the Mott insulator LaTiO3 as an example, we show that such phonon-assisted processes dynamically induce an indirect-to-direct band gap transition or even a metal-to-insulator transition, depending on the electron correlation strength. We explain the origin of the dynamical band structure control and also establish its generality by examining related oxides. Lastly, we describe experimental routes to realize the band structure control with impulsive stimulated Raman scattering.

Structural and Optical Behaviour of Ar+ Implanted Polycarbonate

NASA Astrophysics Data System (ADS)

Shekhawat, Nidhi; Aggarwal, Sanjeev; Sharma, Annu; Deshpande, S. K.; Nair, K. G. M.

2011-07-01

Effects of 130 keV Ar+ ion implantation on the structural and optical properties of polycarbonate specimens have been studied using Raman, UV-Visible spectroscopy and glancing angle X-ray diffraction techniques. Formation of disordered carbonaceous network in the implanted layers has been observed using Raman and UV-Visible spectroscopy. A sharp decline in band gap values (4.1 eV to 0.63 eV) with increase in implantation dose has been observed. This decrease in optical band gap has been correlated with the formation of disordered structures in the implanted layers of polycarbonate.

Electronic properties of CdWO{sub 4}: Use of hybrid exchange and correlation functionals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Meena, B. S., E-mail: bsmphysics@gmail.com; Mund, H. S.; Ahuja, B. L.

Energy bands, density of states (DOS), Mulliken population (MP) and electron momentum densities (EMDs) of CdWO{sub 4} are presented using hybrid exchange and correlation functionals namely B3LYP, B3PW and PBE0. To validate the present hybrid potentials, theoretical EMDs have been compared with the experimental Compton profile. It is found that LCAO-B3LYP based Compton profile gives a better agreement with experiment than other theoretical profiles. The energy bands and DOS show a wide band gap semiconducting nature of CdWO{sub 4}. The theoretical band gap obtained using B3LYP scheme reconciles well with the available experimental data. In addition, we have also presentedmore » the anisotropies in EMDs along [100], [110] and [001] directions and the bonding effects using the MP data.« less

The Emergence of Dirac points in Photonic Crystals with Mirror Symmetry

PubMed Central

He, Wen-Yu; Chan, C. T.

2015-01-01

We show that Dirac points can emerge in photonic crystals possessing mirror symmetry when band gap closes. The mechanism of generating Dirac points is discussed in a two-dimensional photonic square lattice, in which four Dirac points split out naturally after the touching of two bands with different parity. The emergence of such nodal points, characterized by vortex structure in momentum space, is attributed to the unavoidable band crossing protected by mirror symmetry. The Dirac nodes can be unbuckled through breaking the mirror symmetry and a photonic analog of Chern insulator can be achieved through time reversal symmetry breaking. Breaking time reversal symmetry can lead to unidirectional helical edge states and breaking mirror symmetry can reduce the band gap to amplify the finite size effect, providing ways to engineer helical edge states. PMID:25640993

Statistical thermodynamic foundation for photovoltaic and photothermal conversion. IV. Solar cells with larger-than-unity quantum efficiency revisited

NASA Astrophysics Data System (ADS)

Badescu, Viorel; Landsberg, Peter T.; De Vos, Alexis; Desoete, Bart

2001-02-01

A detailed balance solar energy conversion model offering a single treatment of both photovoltaic and photothermal conversion is expounded. It includes a heat rejection mechanism. The effect of multiple impact ionizations on the solar cell efficiency is reconsidered by including the constraints dictated by the first law of thermodynamics (which already exist in the model) and it improves of course the solar cell efficiency. However the upper bound efficiencies previously derived are too optimistic as they do not take into consideration the necessary increase in solar cell temperature. The cell efficiency operating under unconcentrated radiation is a few percent lower than in the ideal case (i.e., with perfect cooling). Wider band gap materials are recommended for those applications where the cell cooling is not effective. The best operation of naturally ventilated cells is under unconcentrated or slightly concentrated solar radiation. Increasing the (forced) ventilation rate allows an increase of the optimum concentration ratio. Additional effects such as the radiation reflectance and radiative pair recombination efficiency are also considered. A sort of threshold minimum band gap depending on the last effect is emphasized: materials with band gaps narrower than this threshold are characterized by very low cell efficiency.

Tunable band gap in Bi(Fe1-xMnx)O3 films

NASA Astrophysics Data System (ADS)

Xu, X. S.; Ihlefeld, J. F.; Lee, J. H.; Ezekoye, O. K.; Vlahos, E.; Ramesh, R.; Gopalan, V.; Pan, X. Q.; Schlom, D. G.; Musfeldt, J. L.

2010-05-01

In order to investigate band gap tunability in polar oxides, we measured the optical properties of a series of Bi(Fe1-xMnx)O3 thin films. The absorption response of the mixed metal solid solutions is approximately a linear combination of the characteristics of the two end members, a result that demonstrates straightforward band gap tunability in this system.

Optical properties of II-VI structures for solar energy utilization

NASA Astrophysics Data System (ADS)

Schrier, Joshua; Demchenko, Denis; Wang, Lin-Wang

2007-03-01

Although II-VI semiconductor materials are abundant, stable, and have direct band gaps, the band gaps are too large for optimal photovoltaic efficiency. However, staggered band alignments of pairs of these materials, and also the formation of intermediate impurity levels in the band gap (which has been demonstrated to increase the efficiency as compared to both single-junction devices), could be utilized to improve the suitability of these materials for solar energy utilization. Previous theoretical studies of these materials are limited, due to the well-known band gap underestimation by density-functional theory. To calculate the absorption spectra, we utilize a band-corrected planewave pseudopotential approach, which gives agreements of within 0.1 eV of the bulk optical gaps values. In this talk, I will present our work on predicting the optical properties of ZnO/ZnS and ZnO/ZnTe heterostructures, nanostructures, and alloys. This work was supported by U.S. Department of Energy under Contract No.DE-AC02-05CH11231 and used the resources of the National Energy Research Scientific Computing Center.

Zn(x)Cd(1-x)Se nanomultipods with tunable band gaps: synthesis and first-principles calculations.

PubMed

Wei, Hao; Su, Yanjie; Han, Ziyi; Li, Tongtong; Ren, Xinglong; Yang, Zhi; Wei, Liangming; Cong, Fengsong; Zhang, Yafei

2013-06-14

In this paper, we demonstrate that ZnxCd1-xSe nanomultipods can be synthesized via a facile and nontoxic solution-based method. Interesting aspects of composition, morphology and optical properties were deeply explored. The value of Zn/(Zn+Cd) could be altered across the entire range from 0.08 to 0.86 by varying the ratio of cation precursor contents. The band gap energy could be linearly tuned from 1.88 to 2.48 eV with respect to the value of Zn/(Zn+Cd). The experiment also showed that oleylamine played a dominant role in the formation of multipod structure. A possible growth mechanism was further suggested. First-principles calculations of band gap energy and density of states in the Vienna ab initio simulation package code were performed to verify the experimental variation tendency of the band gap. Computational results indicated that dissimilarities of electronic band structures and orbital constitutions determined the tunable band gap of the as-synthesized nanomultipod, which might be promising for versatile applications in relevant areas of solar cells, biomedicine, sensors, catalysts and so on.

Uniaxial strain on graphene: Raman spectroscopy study and band-gap opening.

PubMed

Ni, Zhen Hua; Yu, Ting; Lu, Yun Hao; Wang, Ying Ying; Feng, Yuan Ping; Shen, Ze Xiang

2008-11-25

Graphene was deposited on a transparent and flexible substrate, and tensile strain up to approximately 0.8% was loaded by stretching the substrate in one direction. Raman spectra of strained graphene show significant red shifts of 2D and G band (-27.8 and -14.2 cm(-1) per 1% strain, respectively) because of the elongation of the carbon-carbon bonds. This indicates that uniaxial strain has been successfully applied on graphene. We also proposed that, by applying uniaxial strain on graphene, tunable band gap at K point can be realized. First-principle calculations predicted a band-gap opening of approximately 300 meV for graphene under 1% uniaxial tensile strain. The strained graphene provides an alternative way to experimentally tune the band gap of graphene, which would be more efficient and more controllable than other methods that are used to open the band gap in graphene. Moreover, our results suggest that the flexible substrate is ready for such a strain process, and Raman spectroscopy can be used as an ultrasensitive method to determine the strain.

Prediction of large gap flat Chern band in a two-dimensional metal-organic framework

NASA Astrophysics Data System (ADS)

Su, Ninghai; Jiang, Wei; Wang, Zhengfei; Liu, Feng

2018-01-01

Systems with a flat Chern band have been extensively studied for their potential to realize high-temperature fractional quantum Hall states. To experimentally observe the quantum transport properties, a sizable topological gap is highly necessary. Here, taking advantage of the high tunability of two-dimensional (2D) metal-organic frameworks (MOFs), whose crystal structures can be easily tuned using different metal atoms and molecular ligands, we propose a design of a 2D MOF [Tl2(C6H4)3, Tl2Ph3] showing nontrivial topological states with an extremely large gap in both the nearly flat Chern band and the Dirac bands. By coordinating π-conjugated thallium ions and benzene rings, crystalline Tl2Ph3 can be formed with Tl and Ph constructing honeycomb and kagome lattices, respectively. The px,y orbitals of Tl on the honeycomb lattice form ideal pxy four-bands, through which a flat Chern band with a spin-orbit coupling (SOC) gap around 140 meV evolves below the Fermi level. This is the largest SOC gap among all the theoretically proposed organic topological insulators so far.

Band gap bowing in NixMg1−xO

PubMed Central

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

2016-01-01

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

Electrical and optical properties of Si-doped Ga2O3

NASA Astrophysics Data System (ADS)

Li, Yin; Yang, Chuanghua; Wu, Liyuan; Zhang, Ru

2017-05-01

The charge densities, band structure, density of states, dielectric functions of Si-doped β-Ga2O3 have been investigated based on the density functional theory (DFT) within the hybrid functional HSE06. The heavy doping makes conduction band split out more bands and further influences the band structure. It decreases the band gap and changes from a direct gap to an indirect gap. After doping, the top of the valence bands is mainly composed by the O-2p states, Si-3p states and Ga-4p states and the bottom of the conduction bands is almost formed by the Si-3s, Si-3p and Ga-4s orbits. The anisotropic optical properties have been investigated by means of the complex dielectric function. After the heavy Si doping, the position of absorption band edges did not change much. The slope of the absorption curve descends and indicates that the absorption became more slow for Si-doped β-Ga2O3 than undoped one due to the indirect gap of Si-doped β-Ga2O3.

First-principles study of electronic structure modulations in graphene on Ru(0001) by Au intercalation

NASA Astrophysics Data System (ADS)

Nishidate, Kazume; Tanibayashi, Satoru; Yoshimoto, Noriyuki; Hasegawa, Masayuki

2018-03-01

First-principles calculations based on density functional theory are used to explore the electronic-structure modulations in graphene on Ru(0001) by Au intercalation. We first use a lattice-matched model to demonstrate that a substantial band gap is induced in graphene by sufficiently strong A-B sublattice symmetry breaking. This band gap opening occurs even in the absence of hybridization between graphene π states and Au states, and a strong sublattice asymmetry is established for a small separation (d ) between the graphene and Au layer, typically, d <3.0 Å , which can actually be achieved for a low Au coverage. In realistic situations, which are mimicked using lattice-mismatched models, graphene π states near the Dirac point easily hybridize with nearby (in energy) Au states even for a van der Waals distance, d ˜3.4 Å , and this hybridization usually dictates a band gap opening in graphene. In that case, the top parts of the intact Dirac cones survive the hybridization and are isolated to form midgap states within the hybridization gap, denying that the band gap is induced by sublattice symmetry breaking. This feature of a band gap opening is similar to that found for the so-called "first" graphene layer on silicon carbide (SiC) and the predicted band gap and doping level are in good agreement with the experiments for graphene/Au/Ru(0001).

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dolgonos, Alex; Mason, Thomas O.; Poeppelmeier, Kenneth R., E-mail: krp@northwestern.edu

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 spectramore » 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.« less

Layer specific optical band gap measurement at nanoscale in MoS{sub 2} and ReS{sub 2} van der Waals compounds by high resolution electron energy loss spectroscopy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dileep, K., E-mail: dileep@jncasr.ac.in, E-mail: ranjan@jncasr.ac.in; Sahu, R.; Datta, R., E-mail: dileep@jncasr.ac.in, E-mail: ranjan@jncasr.ac.in

2016-03-21

Layer specific direct measurement of optical band gaps of two important van der Waals compounds, MoS{sub 2} and ReS{sub 2}, is performed at nanoscale by high resolution electron energy loss spectroscopy. For monolayer MoS{sub 2}, the twin excitons (1.8 and 1.95 eV) originating at the K point of the Brillouin zone are observed. An indirect band gap of 1.27 eV is obtained from the multilayer regions. Indirect to direct band gap crossover is observed which is consistent with the previously reported strong photoluminescence from the monolayer MoS{sub 2}. For ReS{sub 2}, the band gap is direct, and a value of 1.52 andmore » 1.42 eV is obtained for the monolayer and multilayer, respectively. The energy loss function is dominated by features due to high density of states at both the valence and conduction band edges, and the difference in analyzing band gap with respect to ZnO is highlighted. Crystalline 1T ReS{sub 2} forms two dimensional chains like superstructure due to the clustering between four Re atoms. The results demonstrate the power of HREELS technique as a nanoscale optical absorption spectroscopy tool.« less

Band structure of comb-like photonic crystals containing meta-materials

NASA Astrophysics Data System (ADS)

Weng, Yi; Wang, Zhi-Guo; Chen, Hong

2007-09-01

We study the transmission properties and band structure of comb-like photonic crystals (PC) with backbones constructed of meta-materials (negative-index materials) within the frame of the interface response theory. The result shows the existence of a special band gap at low frequency. This gap differs from the Bragg gaps in that it is insensitive to the geometrical scaling and disorder. In comparison with the zero-average-index gap in one-dimensional PC made of alternating positive- and negative-index materials, the gap is obviously deeper and broader, given the same system parameters. In addition, the behavior of its gap-edges is also different. One gap-edge is decided by the average permittivity whereas the other is only subject to the changing of the permeability of the backbone. Due to this asymmetry of the two gap-edges, the broadening of the gap could be realized with much freedom and facility.

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

DOEpatents

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

2001-08-14

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

Electronic structure and its external electric field modulation of PbPdO2 ultrathin slabs with (002) and (211) preferred orientations.

PubMed

Yang, Yanmin; Zhong, Kehua; Xu, Guigui; Zhang, Jian-Min; Huang, Zhigao

2017-07-31

The Electronic structure of PbPdO 2 with (002) and (211) preferred orientations were investigated using first-principles calculation. The calculated results indicate that, (002) and (211) orientations exhibit different electric field dependence of band-gap and carrier concentration. The small band gap and more sensitive electric field modulation of band gap were found in (002) orientation. Moreover, the electric field modulation of the resistivity up to 3-4 orders of magnitude is also observed in (002) slab, which reveals that origin of colossal electroresistance. Lastly, electric field modulation of band gap is well explained. This work should be significant for repeating the colossal electroresistance.

Effect of multinary substitution on electronic and transport properties of TiCoSb based half-Heusler alloys

NASA Astrophysics Data System (ADS)

Choudhary, Mukesh K.; Ravindran, P.

2018-05-01

The electronic structures of TixZrx/2CoPbxTex, TixZrx/2Hfx/2CoPbxTex (x = 0.5), and the parent compound TiCoSb were investigated using the full potential linearized augmented plane wave method. The thermoelectric transport properties of these alloys are calculated on the basis of semi-classical Boltzmann transport theory. From the band structure calculations we show that the substitution of Zr,Hf in the Ti site and Pb and Te in the Sb site lower the band gap value and also change the indirect band (IB) gap of TiCoSb to the direct band (DB) gap. The calculated band gap of TiCoSb, TixZrx/2CoPbxTex, and TixZrx/2Hfx/2CoPbxTex are 1.04 eV (IB), 0.92 eV (DB), and 0.93 eV (DB), respectively. All these alloys follow the empirical rule of 18 valence-electron content which is essential for bringing semiconductivity in half Heusler alloys. It is shown that the substitution of Hf at the Ti site improve the ZT value (˜1.05) at room temperature, whereas there is no significant difference in ZT is found at higher temperature. Based on the calculated thermoelectric transport properties, we conclude that the appropriate concentration of Hf substitution can further improve the thermoelectric performance of TixZrx/2Hfx/2CoPbxTex.

Electronic Structures, Bonding Configurations, and Band-Gap-Opening Properties of Graphene Binding with Low-Concentration Fluorine

DOE PAGES

Duan, Yuhua; Stinespring, Charter D.; Chorpening, Benjamin

2015-06-18

To better understand the effects of low-level fluorine in graphene-based sensors, first-principles density functional theory (DFT) with van der Waals dispersion interactions has been employed to investigate the structure and impact of fluorine defects on the electrical properties of single-layer graphene films. The results show that both graphite-2H and graphene have zero band gaps. When fluorine bonds to a carbon atom, the carbon atom is pulled slightly above the graphene plane, creating what is referred to as a CF defect. The lowest-binding energy state is found to correspond to two CF defects on nearest neighbor sites, with one fluorine abovemore » the carbon plane and the other below the plane. Overall this has the effect of buckling the graphene. The results further show that the addition of fluorine to graphene leads to the formation of an energy band (BF) near the Fermi level, contributed mainly from the 2p orbitals of fluorine with a small contribution from the porbitals of the carbon. Among the 11 binding configurations studied, our results show that only in two cases does the BF serve as a conduction band and open a band gap of 0.37 eV and 0.24 eV respectively. The binding energy decreases with decreasing fluorine concentration due to the interaction between neighboring fluorine atoms. The obtained results are useful for sensor development and nanoelectronics.« less

Effect of solvents on optical band gap of silicon-doped graphene oxide

NASA Astrophysics Data System (ADS)

Tul Ain, Qura; Al-Modlej, Abeer; Alshammari, Abeer; Naeem Anjum, Muhammad

2018-03-01

The objective of this study was to determine the influence on the optical band gap when the same amount of silicon-doped graphene oxide was dissolved in three different solvents namely, distilled water, benzene, and dichloroethane. Ultraviolet-visible spectroscopy was used to analyse the optical properties of the solutions. Among all these solutions distilled water containing silicon-doped graphene oxide has the smallest optical band gap of 2.9 eV and is considered a semiconductor. Other solutions are not considered as semiconductors as they have optical band gaps greater than 4 eV. It was observed that there is an increase in the value of optical band gap of distilled water, benzene, and dichloroethane solutions indicating a rise in the insulating behaviour. In this experiment, graphene oxide was synthesised from graphite powder by modified Hummer’s method and was then doped with silicon. Synthesis and doping of graphene oxide were confirmed by various characterization techniques. Fourier transmission infrared spectroscopy was used for identification of surface functional groups. X-ray diffraction was carried out to confirm the formation of crystalline graphene oxide and silicon doped graphene oxide. In x-ray diffraction pattern, shifting of intensity peak from a 2θ value of 26.5° to 10° confirmed the synthesis of graphene oxide and various intensity peaks at different values of 2θ confirmed doping of graphene oxide with silicon. Scanning electron microscopy images indicated that graphene oxide sheets were decorated with spherical silicon nanoparticles. Energy dispersive x-ray spectroscopy showed that silicon doped graphene oxide powder contained 63.36% carbon, 34.05% oxygen, and 2.6% silicon.

Fullerene-Free Organic Solar Cells with an Efficiency of 10.2% and an Energy Loss of 0.59 eV Based on a Thieno[3,4-c]Pyrrole-4,6-dione-Containing Wide Band Gap Polymer Donor.

PubMed

Hadmojo, Wisnu Tantyo; Wibowo, Febrian Tri Adhi; Ryu, Du Yeol; Jung, In Hwan; Jang, Sung-Yeon

2017-09-27

Although the combination of wide band gap polymer donors and narrow band gap small-molecule acceptors achieved state-of-the-art performance as bulk heterojunction (BHJ) active layers for organic solar cells, there have been only several of the wide band gap polymers that actually realized high-efficiency devices over >10%. Herein, we developed high-efficiency, low-energy-loss fullerene-free organic solar cells using a weakly crystalline wide band gap polymer donor, PBDTTPD-HT, and a nonfullerene small-molecule acceptor, ITIC. The excessive intermolecular stacking of ITIC is efficiently suppressed by the miscibility with PBDTTPD-HT, which led to a well-balanced nanomorphology in the PBDTTPD-HT/ITIC BHJ active films. The favorable optical, electronic, and energetic properties of PBDTTPD-HT with respect to ITIC achieved panchromatic photon-to-current conversion with a remarkably low energy loss (0.59 eV).

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.

Orbital controlled band gap engineering of tetragonal BiFeO 3 for optoelectronic applications

DOE PAGES

Qiao, L.; Zhang, S.; Xiao, H. Y.; ...

2018-01-01

Bismuth ferrite BiFeO 3 (BFO) is an important ferroelectric material for thin-film optoelectronic sensing and potential photovoltaic applications. Its relatively large band gap, however, limits the conversion efficiency of BFO absorber-based PV devices. In this study, based on density functional theory calculations we demonstrate that with well-designed Fe-site elemental substitution, tetragonal BFO can exhibit a much lower fundamental band gap than conventional rhombohedral BFO without forming in-gap electronic states and unravel the underlying mechanisms. Cation atomic size, electronegativity, and crystallographic symmetry are evidenced as critical parameters to tailor the metal 3d – oxygen 2p orbital interactions and thus intrinsically modifymore » electronic structure, particularly, the shape and character of the valence and conduction band edges. With reduced band gap, improved mobility, and uncompromised ferroelectric and magnetic ground states, the present results provide a new strategy of designing high symmetry BFO for efficient optoelectronic applications.« less

Orbital controlled band gap engineering of tetragonal BiFeO 3 for optoelectronic applications

DOE Office of Scientific and Technical Information (OSTI.GOV)

Qiao, L.; Zhang, S.; Xiao, H. Y.

Bismuth ferrite BiFeO 3 (BFO) is an important ferroelectric material for thin-film optoelectronic sensing and potential photovoltaic applications. Its relatively large band gap, however, limits the conversion efficiency of BFO absorber-based PV devices. In this study, based on density functional theory calculations we demonstrate that with well-designed Fe-site elemental substitution, tetragonal BFO can exhibit a much lower fundamental band gap than conventional rhombohedral BFO without forming in-gap electronic states and unravel the underlying mechanisms. Cation atomic size, electronegativity, and crystallographic symmetry are evidenced as critical parameters to tailor the metal 3d – oxygen 2p orbital interactions and thus intrinsically modifymore » electronic structure, particularly, the shape and character of the valence and conduction band edges. With reduced band gap, improved mobility, and uncompromised ferroelectric and magnetic ground states, the present results provide a new strategy of designing high symmetry BFO for efficient optoelectronic applications.« less

Band gap engineering of N-alloyed Ga{sub 2}O{sub 3} thin films

DOE Office of Scientific and Technical Information (OSTI.GOV)

Song, Dongyu; Li, Bingsheng, E-mail: libingsheng@hit.edu.cn, E-mail: ashen@ccny.cuny.edu; Sui, Yu

2016-06-15

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 NH{sub 3} and Ar gas for 60 minutes. Then they were annealed in NH{sub 3} 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 monoclinicmore » 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.« less

Torsional wave band gap properties in a circular plate of a two-dimensional generalized phononic crystal

NASA Astrophysics Data System (ADS)

Zhao, Lei; Shu, Haisheng; Liang, Shanjun; Shi, Xiaona; An, Shuowei; Ren, Wanyue; Zhu, Jie

2018-05-01

The torsional wave band gap properties of a two-dimensional generalized phononic crystal (GPC) are investigated in this paper. The GPC structure considered is consisted of two different materials being arranged with radial and circumferential periodicities simultaneously. Based on the viewpoint of energy distribution and the finite element method, the power flow, energy density, sound intensity vector together with the stress field of the structure excited by torsional load are numerically calculated and discussed. Our results show that, the band gap of Bragg type exists in these two-dimensional composite structures, and the band gap range is mainly determined by radial periodicity while the circumferential periodicity would result in some transmission peaks within the band gap. These peaks are mainly produced by two different mechanisms, the energy leakage occurred in circumferential channels and the excitation of the local eigenmodes of certain scatterers. These results may be useful in torsional vibration control for various rotational parts and components, and in the application of energy harvesting, etc.

On the optical band gap of zinc oxide

NASA Astrophysics Data System (ADS)

Srikant, V.; Clarke, D. R.

1998-05-01

Three different values (3.1, 3.2, and 3.3 eV) have been reported for the optical band gap of zinc oxide single crystals at room temperature. By comparing the optical properties of ZnO crystals using a variety of optical techniques it is concluded that the room temperature band gap is 3.3 eV and that the other values are attributable to a valence band-donor transition at ˜3.15 eV that can dominate the optical absorption when the bulk of a single crystal is probed.

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

ERIC Educational Resources Information Center

Precker, Jurgen W.

2007-01-01

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

Two Photon Absorption And Refraction in Bulk of the Semiconducting Materials

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kumari, Vinay; Department of Physics, DCRUST Murthal, Haryana; Kumar, Vinod

2011-10-20

Fast electronic detection systems have opened up a number of new fields like nonlinear optics, optical communication, coherent optics, optical bistability, two/four wave mixing. The interest in this field has been stimulated by the importance of multiphoton processes in many fundamental aspects of physics. It has proved to be an invaluable tool for determining the optical and electronic properties of the solids because of the fact that one gets the information about the bulk of the material rather than the surface one. In this paper we report, the measurement of the nonlinear absorption and refraction from the band gap tomore » half-band gap region of bulk of semiconductors in the direct and indirect band gap crystals with nanosecond laser. The measured theoretical calculated values of two-photon absorption coefficients ({beta}) and nonlinear refraction n{sub 2}({omega}) of direct band gap crystal match the earlier reported theoretical predictions. By making use of these theoretical calculated values, we have estimated {beta} and n{sub 2}({omega}) in the case of indirect band gap crystals. Low value of absorption coefficient in case of indirect band gap crystals have been attributed to phonon assisted transition while reduction in nonlinear refraction is due to the rise in saturation taking place in the absorption.« less

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

PubMed Central

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

2016-01-01

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

Pulsed laser deposited BexZn1-xO1-ySy quaternary alloy films: structure, composition, and band gap bowing

NASA Astrophysics Data System (ADS)

Zhang, Wuzhong; Xu, Maji; Zhang, Mi; Cheng, Hailing; Li, Mingkai; Zhang, Qingfeng; Lu, Yinmei; Chen, Jingwen; Chen, Changqing; He, Yunbin

2018-03-01

In this work, c-axis preferentially oriented BexZn1-xO1-ySy (BeZnOS) quaternary alloy films were prepared successfully on c-plane sapphire by pulsed laser deposition for the first time. By appropriate adjustment of O2 pressure during the deposition, the grown films exhibited a single-phase hexagonal structure and good crystalline quality. The solid solubility of S in BexZn1-xO1-ySy quaternary alloy was significantly expanded (y ≤ 0.17 or y ≥ 0.35) as a result of simultaneous substitution of cation Zn2+ by smaller Be2+ and anion O2- by bigger S2-. Besides, due to the introduction of BeO with a wide band gap, BeZnOS quaternary films exhibited wider band gaps than the ternary ZnOS films with similar S contents. As the O2 pressure increased from 0.05 Pa to 6 Pa, the band gap of BeZnOS displayed an interesting bowing behavior. The variation range of the band gap was between 3.55 eV and 3.10 eV. The BeZnOS films with a wide band gap show potential applications in fabricating optoelectronic devices such as UV-detectors.

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).

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.

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

PubMed

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.

DFT with larger supercells explains the band gap formation in the antiferromagnetic and paramagnetic phases of the Mott insulators MnO, FeO, CoO, and NiO

NASA Astrophysics Data System (ADS)

Zunger, Alex; Trimarchi, Giancarlo

The existence of large band gaps both in the antiferromagnetic (AFM) and the paramagnetic (PM) phases of the classic Mott insulators MnO, FeO, CoO, and NiO has traditionally been discussed in terms of theoretical methods requiring both (i) simple (often primitive) unit cells and (ii) correlated-electron methodologies. We show that if condition (i) is avoided (by using supercells, such as PM special quasi-random structures, in which chemically identical atoms can have different local environments), then even without condition (ii) one can describe the gaps and moments within a single-determinant DFT band structure approach. In this approach gapping is caused by basic structure, magnetism, and bonding effects underlying DFT, not via dynamic correlation (absent from DFT). As long as correlation is simplistically considered as ``anything that DFT does not get right'', gap formation in the AFM and PM phases is not due to correlation. This result defines the minimal theoretical methods needed to explain gapping and points to the possibility that some transition-metal oxides generally considered to have localized electrons detrimental to transport, could, in fact, rejoin the family of electronic semiconductors, to the benefit of a carrier transport technologies. A. Z. supported by DOE-OS-BES-MSE, Grant DE-FG02-13ER46959.

Electric field effects on the optical properties of buckled GaAs monolayer

NASA Astrophysics Data System (ADS)

Bahuguna, Bhagwati Prasad; Saini, L. K.; Sharma, Rajesh O.

2018-04-01

Buckled GaAs monolayer has a direct band gap semiconductor with energy gap of 1.31 eV in the absence of electric field. When we applied transverse electric field, the value of band gap decreases with increasing of electric field strength. In our previous work [1], it is observed that the buckled GaAs monolayer becomes metallic at 1.3 V/Å. In the present work, we investigate the optical properties such as photon energy-dependent dielectric functions, extinction coefficient, refractive index, absorption spectrum and reflectivity of buckled GaAs monolayer in the semiconducting phase i.e. absence of external electric field and metallic phase i.e. presence of external electric field using density functional theory.

Vibrational Excitations and Low Energy Electronic Structure of Epoxide-decorated Graphene.

PubMed

Mattson, E C; Johns, J E; Pande, K; Bosch, R A; Cui, S; Gajdardziska-Josifovska, M; Weinert, M; Chen, J H; Hersam, M C; Hirschmugl, C J

2014-01-02

We report infrared studies of adsorbed atomic oxygen (epoxide functional groups) on graphene. Two different systems are used as a platform to explore these interactions, namely, epitaxial graphene/SiC(0001) functionalized with atomic oxygen (graphene epoxide, GE) and chemically reduced graphene oxide (RGO). In the case of the model GE system, IR reflectivity measurements show that epoxide groups distort the graphene π bands around the K-point, imparting a finite effective mass and contributing to a band gap. In the case of RGO, epoxide groups are found to be present following the reduction treatment by a combination of polarized IR reflectance and transmittance measurements. Similar to the GE system, a band gap in the RGO sample is observed as well.

Vibrational Excitations and Low Energy Electronic Structure of Epoxide-decorated Graphene

PubMed Central

Mattson, E.C.; Johns, J.E.; Pande, K.; Bosch, R.A.; Cui, S.; Gajdardziska-Josifovska, M.; Weinert, M.; Chen, J.H.; Hersam, M.C.; Hirschmugl, C.J.

2014-01-01

We report infrared studies of adsorbed atomic oxygen (epoxide functional groups) on graphene. Two different systems are used as a platform to explore these interactions, namely, epitaxial graphene/SiC(0001) functionalized with atomic oxygen (graphene epoxide, GE) and chemically reduced graphene oxide (RGO). In the case of the model GE system, IR reflectivity measurements show that epoxide groups distort the graphene π bands around the K-point, imparting a finite effective mass and contributing to a band gap. In the case of RGO, epoxide groups are found to be present following the reduction treatment by a combination of polarized IR reflectance and transmittance measurements. Similar to the GE system, a band gap in the RGO sample is observed as well. PMID:24563725

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.

Scalable Low-Band-Gap Sb2Se3 Thin-Film Photocathodes for Efficient Visible-Near-Infrared Solar Hydrogen Evolution.

PubMed

Zhang, Li; Li, Yanbo; Li, Changli; Chen, Qiao; Zhen, Zhen; Jiang, Xin; Zhong, Miao; Zhang, Fuxiang; Zhu, Hongwei

2017-12-26

A highly efficient low-band-gap (1.2-0.8 eV) photoelectrode is critical for accomplishing efficient conversion of visible-near-infrared sunlight into storable hydrogen. Herein, we report an Sb 2 Se 3 polycrystalline thin-film photocathode having a low band gap (1.2-1.1 eV) for efficient hydrogen evolution for wide solar-spectrum utilization. The photocathode was fabricated by a facile thermal evaporation of a single Sb 2 Se 3 powder source onto the Mo-coated soda-lime glass substrate, followed by annealing under Se vapor and surface modification with an antiphotocorrosive CdS/TiO 2 bilayer and Pt catalyst. The fabricated Sb 2 Se 3 (Se-annealed)/CdS/TiO 2 /Pt photocathode achieves a photocurrent density of ca. -8.6 mA cm -2 at 0 V RHE , an onset potential of ca. 0.43 V RHE , a stable photocurrent for over 10 h, and a significant photoresponse up to the near-infrared region (ca. 1040 nm) in near-neutral pH buffered solution (pH 6.5) under AM 1.5G simulated sunlight. The obtained photoelectrochemical performance is attributed to the reliable synthesis of a micrometer-sized Sb 2 Se 3 (Se-annealed) thin film as photoabsorber and the successful construction of an appropriate p-n heterojunction at the electrode-liquid interface for effective charge separation. The demonstration of a low-band-gap and high-performance Sb 2 Se 3 photocathode with facile fabrication might facilitate the development of cost-effective PEC devices for wide solar-spectrum utilization.

Systematic research on Ag2X (X = O, S, Se, Te) as visible and near-infrared light driven photocatalysts and effects of their electronic structures

NASA Astrophysics Data System (ADS)

Jiang, Wei; Wu, Zhaomei; Zhu, Yingming; Tian, Wen; Liang, Bin

2018-01-01

Four silver chalcogen compounds, Ag2O, Ag2S, Ag2Se and Ag2Te, can be utilized as visible-light-driven photocatalysts. In this research, the electronic structures of these compounds were analyzed by simulation and experiments to systematically reveal the relationship between photocatalytic performance and energetic structure. All four chalcogenides exhibited interesting photocatalytic activities under ultraviolet, visible and near-infrared light. However, their photocatalytic performances and stability significantly depended on the band gap width, and the valence band and conduct band position, which was determined by their composition. Increasing the X atomic number from O to Te resulted in the upward movement of the valence band top and the conduct band bottom, which resulted in narrower band gaps, a wider absorption spectrum, a weaker photo-oxidization capacity, a higher recombination probability of hole and electron pairs, lower quantum efficiency, and worse stability. Among them, Ag2O has the highest photocatalytic performance and stability due to its widest band gap and lowest position of VB and CB. The combined action of photogenerated holes and different radicals, depending on the different electronic structures, including anion ozone radical, hydroxide radical, and superoxide radical, was observed and understood. The results of experimental observations and simulations of the four silver chalcogen compounds suggested that a proper electronic structure is necessary to obtain a balance between photocatalytic performance and absorbable light region in the development of new photocatalysts.

Tunable electronic properties of silicene/GaP heterobilayer: Effects of electric field or biaxial tensile strain

NASA Astrophysics Data System (ADS)

Zhang, Peng; Yang, Xibin; Wu, Wei; Tian, Lifen; Cui, Heping; Zheng, Kai; Jiang, Junke; Chen, Xianping; Ye, Huaiyu

2018-05-01

We systematically investigate the electronic properties the two-dimensional (2D) silicene/GaP heterobilayer by using density functional theory calculations. We find the silicene and GaP monolayer are bounded to each other via orbital hybridization, and the charge redistribution occurring at the silicene/GaP interface leads to the opening of a direct energy band gap of about 0.997 eV in silicene. Importantly, by applying external electric field, the band structure of silicene/GaP heterostructure can be effectively modulated, and a semiconductor-metal transition even emerges. These intriguing properties make the silicene/GaP heterobilayer a promising 2D material for future electronics and strain sensors.

Correlation and nuclear distortion effects of Cr-substituted ZnSe.

PubMed

Tablero, C

2007-04-28

There is a great deal of interest in the effect of the correlation and effect of the atomic distortion in materials with a metallic intermediate band. This band, situated within the semiconductor band gaps, would be split, thus creating two bands, a full one below the Fermi energy and an empty one above it, i.e., a metal-insulator transition. This basic electronic band structure corresponds to intermediate band materials and is characteristic of transparent-conducting oxides, up and down converters, and intermediate band solar cells. A sufficiently high density of Cr in ZnSe substituting the Zn atoms leads to a microscopic intermediate band, in which these effects will be analyzed. A Hubbard term has been included to improve the description of the many-body effect. This term modifies the bandwidth of the intermediate band, the Fermi energy, and breaks the orbital-occupation degeneracy. From the results, the intermediate band is not split within the range of Hubbard term values analyzed and for Cr substituting Zn from 0.463% to 3.125% of Cr atomic concentration.

Exploring possibilities of band gap measurement with off-axis EELS in TEM.

PubMed

Korneychuk, Svetlana; Partoens, Bart; Guzzinati, Giulio; Ramaneti, Rajesh; Derluyn, Joff; Haenen, Ken; Verbeeck, Jo

2018-06-01

A technique to measure the band gap of dielectric materials with high refractive index by means of energy electron loss spectroscopy (EELS) is presented. The technique relies on the use of a circular (Bessel) aperture and suppresses Cherenkov losses and surface-guided light modes by enforcing a momentum transfer selection. The technique also strongly suppresses the elastic zero loss peak, making the acquisition, interpretation and signal to noise ratio of low loss spectra considerably better, especially for excitations in the first few eV of the EELS spectrum. Simulations of the low loss inelastic electron scattering probabilities demonstrate the beneficial influence of the Bessel aperture in this setup even for high accelerating voltages. The importance of selecting the optimal experimental convergence and collection angles is highlighted. The effect of the created off-axis acquisition conditions on the selection of the transitions from valence to conduction bands is discussed in detail on a simplified isotropic two band model. This opens the opportunity for deliberately selecting certain transitions by carefully tuning the microscope parameters. The suggested approach is experimentally demonstrated and provides good signal to noise ratio and interpretable band gap signals on reference samples of diamond, GaN and AlN while offering spatial resolution in the nm range. Copyright © 2018 Elsevier B.V. All rights reserved.

Viscoelastic effect on acoustic band gaps in polymer-fluid composites

NASA Astrophysics Data System (ADS)

Merheb, B.; Deymier, P. A.; Muralidharan, K.; Bucay, J.; Jain, M.; Aloshyna-Lesuffleur, M.; Greger, R. W.; Mohanty, S.; Berker, A.

2009-10-01

In this paper, we present a theoretical analysis of the propagation of acoustic waves through elastic and viscoelastic two-dimensional phononic crystal structures. Numerical calculations of transmission spectra are conducted by extending the finite-difference-time-domain method to account for linear viscoelastic materials with time-dependent moduli. We study a phononic crystal constituted of a square array of cylindrical air inclusions in a solid viscoelastic matrix. The elastic properties of the solid are those of a silicone rubber. This system exhibits very wide band gaps in its transmission spectrum that extend to frequencies in the audible range of the spectrum. These gaps are characteristic of fluid matrix/air inclusion systems and result from the very large contrast between the longitudinal and transverse speeds of sound in rubber. By treating the matrix as a viscoelastic medium within the standard linear solid (SLS) model, we demonstrate that viscoelasticity impacts the transmission properties of the rubber/air phononic crystal not only by attenuating the transmitted acoustic waves but also by shifting the passing bands frequencies toward lower values. The ranges of frequencies exhibiting attenuation or frequency shift are determined by the value of the relaxation time in the SLS model. We show that viscoelasticity can be used to decrease the frequency of pass bands (and consequently stop bands) in viscoelastic/air phononic crystals.

Band gap narrowing in n-type and p-type 3C-, 2H-, 4H-, 6H-SiC, and Si

NASA Astrophysics Data System (ADS)

Persson, C.; Lindefelt, U.; Sernelius, B. E.

1999-10-01

Doping-induced energy shifts of the conduction band minimum and the valence band maximum have been calculated for n-type and p-type 3C-, 2H-, 4H-, 6H-SiC, and Si. The narrowing of the fundamental band gap and of the optical band gap are presented as functions of ionized impurity concentration. The calculations go beyond the common parabolic treatments of the ground state energy dispersion by using energy dispersion and overlap integrals from band structure calculations. The nonparabolic valence band curvatures influence strongly the energy shifts especially in p-type materials. The utilized method is based on a zero-temperature Green's function formalism within the random phase approximation with local field correction according to Hubbard. We have parametrized the shifts of the conduction and the valence bands and made comparisons with recently published results from a semi-empirical model.

Band alignment of semiconductors and insulators using dielectric-dependent hybrid functionals: Toward high-throughput evaluation

NASA Astrophysics Data System (ADS)

Hinuma, Yoyo; Kumagai, Yu; Tanaka, Isao; Oba, Fumiyasu

2017-02-01

The band alignment of prototypical semiconductors and insulators is investigated using first-principles calculations. A dielectric-dependent hybrid functional, where the nonlocal Fock exchange mixing is set at the reciprocal of the static electronic dielectric constant and the exchange correlation is otherwise treated as in the Perdew-Burke-Ernzerhof (PBE0) hybrid functional, is used as well as the Heyd-Scuseria-Ernzerhof (HSE06) hybrid and PBE semilocal functionals. In addition, these hybrid functionals are applied non-self-consistently to accelerate calculations. The systems considered include C and Si in the diamond structure, BN, AlP, AlAs, AlSb, GaP, GaAs, InP, ZnS, ZnSe, ZnTe, CdS, CdSe, and CdTe in the zinc-blende structure, MgO in the rocksalt structure, and GaN and ZnO in the wurtzite structure. Surface band positions with respect to the vacuum level, i.e., ionization potentials and electron affinities, and band offsets at selected zinc-blende heterointerfaces are evaluated as well as band gaps. The non-self-consistent approach speeds up hybrid functional calculations by an order of magnitude, while it is shown using HSE06 that the resultant band gaps and surface band positions are similar to the self-consistent results. The dielectric-dependent hybrid functional improves the band gaps and surface band positions of wide-gap systems over HSE06. The interfacial band offsets are predicted with a similar degree of precision. Overall, the performance of the dielectric-dependent hybrid functional is comparable to the G W0 approximation based on many-body perturbation theory in the prediction of band gaps and alignments for most systems. The present results demonstrate that the dielectric-dependent hybrid functional, particularly when applied non-self-consistently, is promising for applications to systematic calculations or high-throughput screening that demand both computational efficiency and sufficient accuracy.

Electrical properties of amorphous and epitaxial Si-rich silicide films composed of W-atom-encapsulated Si clusters

DOE Office of Scientific and Technical Information (OSTI.GOV)

Okada, Naoya, E-mail: okada-naoya@aist.go.jp; Nanoelectronics Research Institute, National Institute of Advanced Industrial Science and Technology, 1-1-1 Higashi, Tsukuba, Ibaraki 305-8562; Institute of Applied Physics, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8573

We investigated the electrical properties and derived the energy band structures of amorphous Si-rich W silicide (a-WSi{sub n}) films and approximately 1-nm-thick crystalline WSi{sub n} epitaxial films (e-WSi{sub n}) on Si (100) substrates with composition n = 8–10, both composed of Si{sub n} clusters each of which encapsulates a W atom (WSi{sub n} clusters). The effect of annealing in the temperature range of 300–500 °C was also investigated. The Hall measurements at room temperature revealed that a-WSi{sub n} is a nearly intrinsic semiconductor, whereas e-WSi{sub n} is an n-type semiconductor with electron mobility of ∼8 cm{sup 2}/V s and high sheet electron density ofmore » ∼7 × 10{sup 12 }cm{sup −2}. According to the temperature dependence of the electrical properties, a-WSi{sub n} has a mobility gap of ∼0.1 eV and mid gap states in the region of 10{sup 19 }cm{sup −3} eV{sup −1} in an optical gap of ∼0.6 eV with considerable band tail states; e-WSi{sub n} has a donor level of ∼0.1 eV with sheet density in the region of 10{sup 12 }cm{sup −2} in a band gap of ∼0.3 eV. These semiconducting band structures are primarily attributed to the open band-gap properties of the constituting WSi{sub n} cluster. In a-WSi{sub n}, the random network of the clusters generates the band tail states, and the formation of Si dangling bonds results in the generation of mid gap states; in e-WSi{sub n}, the original cluster structure is highly distorted to accommodate the Si lattice, resulting in the formation of intrinsic defects responsible for the donor level.« less

Improved Photoactivity of Pyroxene Silicates by Cation Substitutions.

PubMed

Legesse, Merid; Park, Heesoo; El Mellouhi, Fedwa; Rashkeev, Sergey N; Kais, Sabre; Alharbi, Fahhad H

2018-04-17

We investigated the possibility of band structure engineering of pyroxene silicates with chemical formula A +1 B +3 Si 2 O 6 by proper cation substitution. Typically, band gaps of naturally formed pyroxene silicates such as NaAlSi 2 O 6 are quite high (≈5 eV). Therefore, it is important to find a way to reduce band gaps for these materials below 3 eV to make them usable for optoelectronic applications operating at visible light range of the spectrum. Using first-principles calculations, we found that appropriate substitutions of both A + and B 3+ cations can reduce the band gaps of these materials to as low as 1.31 eV. We also discuss how the band gap in this class of materials is affected by cation radii, electronegativity of constituent elements, spin-orbit coupling, and structural modifications. In particular, the replacement of Al 3+ in NaAlSi 2 O 6 by another trivalent cation Tl 3+ results in the largest band-gap reduction and emergence of intermediate bands. We also found that all considered materials are still thermodynamically stable. This work provides a design approach for new environmentally benign and abundant materials for use in photovoltaics and optoelectronic devices. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Significant reduction in NiO band gap upon formation of Lix Ni1-x O alloys: applications to solar energy conversion.

PubMed

Alidoust, Nima; Toroker, Maytal Caspary; Keith, John A; Carter, Emily A

2014-01-01

Long-term sustainable solar energy conversion relies on identifying economical and versatile semiconductor materials with appropriate band structures for photovoltaic and photocatalytic applications (e.g., band gaps of ∼ 1.5-2.0 eV). Nickel oxide (NiO) is an inexpensive yet highly promising candidate. Its charge-transfer character may lead to longer carrier lifetimes needed for higher efficiencies, and its conduction band edge is suitable for driving hydrogen evolution via water-splitting. However, NiO's large band gap (∼ 4 eV) severely limits its use in practical applications. Our first-principles quantum mechanics calculations show band gaps dramatically decrease to ∼ 2.0 eV when NiO is alloyed with Li2O. We show that Lix Ni1-x O alloys (with x=0.125 and 0.25) are p-type semiconductors, contain states with no impurity levels in the gap and maintain NiO's desirable charge-transfer character. Lastly, we show that the alloys have potential for photoelectrochemical applications, with band edges well-placed for photocatalytic hydrogen production and CO2 reduction, as well as in tandem dye-sensitized solar cells as a photocathode. Copyright © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Low-frequency (1/f) noise in nanocrystal field-effect transistors.

PubMed

Lai, Yuming; Li, Haipeng; Kim, David K; Diroll, Benjamin T; Murray, Christopher B; Kagan, Cherie R

2014-09-23

We investigate the origins and magnitude of low-frequency noise in high-mobility nanocrystal field-effect transistors and show the noise is of 1/f-type. Sub-band gap states, in particular, those introduced by nanocrystal surfaces, have a significant influence on the 1/f noise. By engineering the device geometry and passivating nanocrystal surfaces, we show that in the linear and saturation regimes the 1/f noise obeys Hooge's model of mobility fluctuations, consistent with transport of a high density of accumulated carriers in extended electronic states of the NC thin films. In the subthreshold regime, the Fermi energy moves deeper into the mobility gap and sub-band gap trap states give rise to a transition to noise dominated by carrier number fluctuations as described in McWhorter's model. CdSe nanocrystal field-effect transistors have a Hooge parameter of 3 × 10(-2), comparable to other solution-deposited, thin-film devices, promising high-performance, low-cost, low-noise integrated circuitry.

Optical and electrical properties of heavily indium-doped CdS around the semiconductor-metal phase transition

NASA Astrophysics Data System (ADS)

Broser, I.; Broser, R.; Birkicht, E.

1990-04-01

Heavily indium-doped CdS crystals are studied by comparing their optical and electrical properties. It is shown that in the near infrared spectral region for highly conducting crystals the correlation of electrical conductivity and optical effects can still be understood in the frame of the classical Drude-Lorentz model. Even for high doping the relaxation time τ and the effective mass m ∗ of the electrons are not markedly different from the room temperature values of "pure" crystals. At photon energies near the band gap, however, optical spectra in transmission, reflectivity, and emission show clearly the existence of band-tails and screening effects. A different situation holds for a highly compensated specimen: They are in a wide temperature region highly isolating, show activated photoconductivity and special structures in the optical spectra near the band gap. Their properties can be explained by assuming a meandering bandbending due to the combined action of donors and acceptors and the assumption of spatially isolated electron and hole droplets [6].

Band-structure calculations of noble-gas and alkali halide solids using accurate Kohn-Sham potentials with self-interaction correction

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Y.; Krieger, J.B.; Norman, M.R.

1991-11-15

The optimized-effective-potential (OEP) method and a method developed recently by Krieger, Li, and Iafrate (KLI) are applied to the band-structure calculations of noble-gas and alkali halide solids employing the self-interaction-corrected (SIC) local-spin-density (LSD) approximation for the exchange-correlation energy functional. The resulting band gaps from both calculations are found to be in fair agreement with the experimental values. The discrepancies are typically within a few percent with results that are nearly the same as those of previously published orbital-dependent multipotential SIC calculations, whereas the LSD results underestimate the band gaps by as much as 40%. As in the LSD---and it ismore » believed to be the case even for the exact Kohn-Sham potential---both the OEP and KLI predict valence-band widths which are narrower than those of experiment. In all cases, the KLI method yields essentially the same results as the OEP.« less

Structural and electro-optical properties of bilayer graphyne like BN sheet

NASA Astrophysics Data System (ADS)

Behzad, Somayeh

2016-12-01

The structural, electronic and optical properties of bilayer graphyne like BN sheet (BNyne) with different stacking manners have been explored by the first-principles calculations. The stabilities of α-BNyne bilayers with different stacking manners are compared. The α-BNyne Bilayers have wide band gaps. Compared to the single α-BNyne, the numbers of energy bands are doubled due to the interlayer interactions and the band gap is reduced. The AB-I configuration has a direct band gap while the band gap becomes indirect for AA-II. The calculated ε2 (ω) of bilayer α-BNyne for (Eǁx) is similar to that of the monolayer α-BNyne, except for the small changes of peak positions and increasing of peak intensities. For (Eǁz), the first absorption peak occures at 3.86 eV, and the prominant peak of monolayer at 9.17 eV becomes broadened. These changes are related to the new transitions resulting from the band splitting.

Modification in band gap of zirconium complexes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sharma, Mayank, E-mail: mayank30134@gmail.com; Singh, J.; Chouhan, S.

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.

Data on energy-band-gap characteristics of composite nanoparticles obtained by modification of the amorphous potassium polytitanate in aqueous solutions of transition metal salts

PubMed Central

Zimnyakov, D.A.; Sevrugin, A.V.; Yuvchenko, S.A.; Fedorov, F.S.; Tretyachenko, E.V.; Vikulova, M.A.; Kovaleva, D.S.; Krugova, E.Y.; Gorokhovsky, A.V.

2016-01-01

Here we present the data on the energy-band-gap characteristics of composite nanoparticles produced by modification of the amorphous potassium polytitanate in aqueous solutions of different transition metal salts. Band gap characteristics are investigated using diffuse reflection spectra of the obtained powders. Calculated logarithmic derivative quantity of the Kubelka–Munk function reveals a presence of local maxima in the regions 0.5–1.5 eV and 1.6–3.0 eV which correspond to band gap values of the investigated materials. The values might be related to the constituents of the composite nanoparticles and intermediate products of their chemical interaction. PMID:27158654

Tailoring of optical band gap by varying Zn content in Cd{sub 1-x}Zn{sub x}S thin films prepared by spray pyrolysis method

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kumar, Vipin, E-mail: vipinkumar28@yahoo.co.in; Sharma, D. K.; Agrawal, Sonalika

Cd{sub 1-X}Zn{sub X}S thin films (X = 0.2, 0.4, 0.6, 0.8) have been grown on glass substrate by spray pyrolysis technique using equimolar concentration aqueous solution of cadmium chloride, zinc acetate and thiourea. Prepared thin films have been characterized by UV-VIS spectrophotometer. The optical band gap of the films has been studied by transmission spectra in wavelength range 325-600nm. It has been observed that optical band gap increases with increasing zinc concentration. The optical band gap of these thin films varies from 2.59 to 3.20eV with increasing Zn content.

Determination of optical band gap of powder-form nanomaterials with improved accuracy

NASA Astrophysics Data System (ADS)

Ahsan, Ragib; Khan, Md. Ziaur Rahman; Basith, Mohammed Abdul

2017-10-01

Accurate determination of a material's optical band gap lies in the precise measurement of its absorption coefficients, either from its absorbance via the Beer-Lambert law or diffuse reflectance spectrum via the Kubelka-Munk function. Absorption coefficients of powder-form nanomaterials calculated from absorbance spectrum do not match those calculated from diffuse reflectance spectrum, implying the inaccuracy of the traditional optical band gap measurement method for such samples. We have modified the Beer-Lambert law and the Kubelka-Munk function with proper approximations for powder-form nanomaterials. Applying the modified method for powder-form nanomaterial samples, both absorbance and diffuse reflectance spectra yield exactly the same absorption coefficients and therefore accurately determine the optical band gap.

DFT study of structural and electronic properties of MoS2(1-x)Se2x alloy (x = 0.25)

NASA Astrophysics Data System (ADS)

Gusakova, Julia; Gusakov, Vasilii; Tay, Beng Kang

2018-04-01

First-principles calculations have been performed to study the structural features of the monolayer MoS2(1-x)Se2x (x = 0.25) alloy and its electronic properties. We studied the effects of the relative positions of Se atoms in a real monolayer alloy. It was demonstrated that the distribution of the Se atoms between the top and bottom chalcogen planes was most energetically favorable. For a more probable distribution of Se atoms, a MoS2(1-x)Se2x (x = 0.25) monolayer alloy is a direct semiconductor with a fundamental band gap equal to 2.35 eV (calculated with the GVJ-2e method). We also evaluated the optical band gap of the alloy at 77 K (1.86 eV) and at room temperature (1.80 eV), which was in good agreement with the experimentally measured band gap of 1.79 eV.

Structural, morphological, and optical properties of tin(IV) oxide nanoparticles synthesized using Camellia sinensis extract: a green approach

NASA Astrophysics Data System (ADS)

Selvakumari, J. Celina; Ahila, M.; Malligavathy, M.; Padiyan, D. Pathinettam

2017-09-01

Tin oxide (SnO2) nanoparticles were cost-effectively synthesized using nontoxic chemicals and green tea ( Camellia sinensis) extract via a green synthesis method. The structural properties of the obtained nanoparticles were studied using X-ray diffraction, which indicated that the crystallite size was less than 20 nm. The particle size and morphology of the nanoparticles were analyzed using scanning electron microscopy and transmission electron microscopy. The morphological analysis revealed agglomerated spherical nanoparticles with sizes varying from 5 to 30 nm. The optical properties of the nanoparticles' band gap were characterized using diffuse reflectance spectroscopy. The band gap was found to decrease with increasing annealing temperature. The O vacancy defects were analyzed using photoluminescence spectroscopy. The increase in the crystallite size, decreasing band gap, and the increasing intensities of the UV and visible emission peaks indicated that the green-synthesized SnO2 may play future important roles in catalysis and optoelectronic devices.

Correlation of film thickness to optical band gap of Sol-gel derived Ba0.9Gd0.1TiO3 thin films for optoelectronic applications

NASA Astrophysics Data System (ADS)

Teh, Yen Chin; Saif, Ala'eddin A.; Azhar Zahid Jamal, Zul; Poopalan, Prabakaran

2017-11-01

Ba0.9Gd0.1TiO3 thin films have been fabricated on SiO2/Si and fused silica by sol-gel method. The films are prepared through a spin coating process and annealed at 900 °C to obtain crystallized films. The effect of film thickness on the microstructure and optical band gap has been investigated using X-ray diffractometer, atomic force microscope and ultraviolet-visible spectroscopy, respectively. XRD patterns confirm that the films crystallized with tetragonal phase perovskite structure. The films surface morphology is analysed through amplitude parameter analysis to find out that the grain size and surface roughness are increased with the increase of films thickness. The transmittance and absorbance spectra reveal that all films exhibit high absorption in UV region. The evaluated optical band gap is obtained in the range of 3.67 - 3.78 eV and is found to be decreased as the thickness increase.

Band Gap Engineering with Ultralarge Biaxial Strains in Suspended Monolayer MoS2.

PubMed

Lloyd, David; Liu, Xinghui; Christopher, Jason W; Cantley, Lauren; Wadehra, Anubhav; Kim, Brian L; Goldberg, Bennett B; Swan, Anna K; Bunch, J Scott

2016-09-14

We demonstrate the continuous and reversible tuning of the optical band gap of suspended monolayer MoS2 membranes by as much as 500 meV by applying very large biaxial strains. By using chemical vapor deposition (CVD) to grow crystals that are highly impermeable to gas, we are able to apply a pressure difference across suspended membranes to induce biaxial strains. We observe the effect of strain on the energy and intensity of the peaks in the photoluminescence (PL) spectrum and find a linear tuning rate of the optical band gap of 99 meV/%. This method is then used to study the PL spectra of bilayer and trilayer devices under strain and to find the shift rates and Grüneisen parameters of two Raman modes in monolayer MoS2. Finally, we use this result to show that we can apply biaxial strains as large as 5.6% across micron-sized areas and report evidence for the strain tuning of higher level optical transitions.

Remarkable optical red shift and extremely high optical absorption coefficient of V-Ga co-doped TiO2

NASA Astrophysics Data System (ADS)

Deng, Quanrong; Han, Xiaoping; Gao, Yun; Shao, Guosheng

2012-07-01

A first attempt has been made to study the effect of codoping of transition metal and sp metal on the electronic structure and associated optical properties of TiO2, through V-Ga codoped thin films. V-Ga codoped rutile TiO2 films were fabricated on fused quartz substrates using pulsed laser ablation, followed by heat treatment at high temperatures. Gigantic redshift in the optical absorption edge was observed in V-Ga co-doped TiO2 materials, from UV to infrared region with high absorption coefficient. Through combined structural characterization and theoretical modeling, this is attributed to the p-d hybridization between the two metals. This leads to additional energy bands to overlap with the minimum of the conduction band, leading to remarkably narrowed band gap free of mid-gap states. The direct-gap of the co-doped phase is key to the remarkably high optical absorption coefficient of the coped titania.

Conductance modulation in Weyl semimetals with tilted energy dispersion without a band gap

NASA Astrophysics Data System (ADS)

Yesilyurt, Can; Siu, Zhuo Bin; Tan, Seng Ghee; Liang, Gengchiau; Jalil, Mansoor B. A.

2017-06-01

We investigate the tunneling conductance of Weyl semimetal with tilted energy dispersion by considering electron transmission through a p-n-p junction with one-dimensional electric and magnetic barriers. In the presence of both electric and magnetic barriers, we found that a large conductance gap can be produced with the aid of tilted energy dispersion without a band gap. The origin of this effect is the shift of the electron wave-vector at barrier boundaries caused by (i) the pseudo-magnetic field induced by electrical potential, i.e., a newly discovered feature that is only possible in the materials possessing tilted energy dispersion, (ii) the real magnetic field induced by a ferromagnetic layer deposited on the top of the system. We use a realistic barrier structure applicable in current nanotechnology and analyze the temperature dependence of the tunneling conductance. The new approach presented here may resolve a major problem of possible transistor applications in topological semimetals, i.e., the absence of normal backscattering and gapless band structure.

Selective Area Band Engineering of Graphene using Cobalt-Mediated Oxidation.

PubMed

Bazylewski, Paul F; Nguyen, Van Luan; Bauer, Robert P C; Hunt, Adrian H; McDermott, Eamon J G; Leedahl, Brett D; Kukharenko, Andrey I; Cholakh, Seif O; Kurmaev, Ernst Z; Blaha, Peter; Moewes, Alexander; Lee, Young Hee; Chang, Gap Soo

2015-10-21

This study reports a scalable and economical method to open a band gap in single layer graphene by deposition of cobalt metal on its surface using physical vapor deposition in high vacuum. At low cobalt thickness, clusters form at impurity sites on the graphene without etching or damaging the graphene. When exposed to oxygen at room temperature, oxygen functional groups form in proportion to the cobalt thickness that modify the graphene band structure. Cobalt/Graphene resulting from this treatment can support a band gap of 0.30 eV, while remaining largely undamaged to preserve its structural and electrical properties. A mechanism of cobalt-mediated band opening is proposed as a two-step process starting with charge transfer from metal to graphene, followed by formation of oxides where cobalt has been deposited. Contributions from the formation of both CoO and oxygen functional groups on graphene affect the electronic structure to open a band gap. This study demonstrates that cobalt-mediated oxidation is a viable method to introduce a band gap into graphene at room temperature that could be applicable in electronics applications.

Selective Area Band Engineering of Graphene using Cobalt-Mediated Oxidation

PubMed Central

Bazylewski, Paul F.; Nguyen, Van Luan; Bauer, Robert P.C.; Hunt, Adrian H.; McDermott, Eamon J. G.; Leedahl, Brett D.; Kukharenko, Andrey I.; Cholakh, Seif O.; Kurmaev, Ernst Z.; Blaha, Peter; Moewes, Alexander; Lee, Young Hee; Chang, Gap Soo

2015-01-01

This study reports a scalable and economical method to open a band gap in single layer graphene by deposition of cobalt metal on its surface using physical vapor deposition in high vacuum. At low cobalt thickness, clusters form at impurity sites on the graphene without etching or damaging the graphene. When exposed to oxygen at room temperature, oxygen functional groups form in proportion to the cobalt thickness that modify the graphene band structure. Cobalt/Graphene resulting from this treatment can support a band gap of 0.30 eV, while remaining largely undamaged to preserve its structural and electrical properties. A mechanism of cobalt-mediated band opening is proposed as a two-step process starting with charge transfer from metal to graphene, followed by formation of oxides where cobalt has been deposited. Contributions from the formation of both CoO and oxygen functional groups on graphene affect the electronic structure to open a band gap. This study demonstrates that cobalt-mediated oxidation is a viable method to introduce a band gap into graphene at room temperature that could be applicable in electronics applications. PMID:26486966

Theoretical study of geometrical and electronic structures of various thiophene-based tricyclic polymers

NASA Astrophysics Data System (ADS)

Hong, Sung Y.; Song, Jung M.

1997-12-01

A theoretical study of a variety of tricyclic polymers [-(C8H2X2Y)n-] with two different types of bridging groups was performed, X=S and Y=CH2, SiH2, C=O, C=S, or C=CH2 for the fused bithiophene system and vice versa for the thieno-bicyclic system. These two types of the bridging groups are different from each other in that S favors the aromatic form of a cyclic polymer and the other groups prefer the quinonoid form. Geometrical structures of the polymers were obtained from semiempirical self-consistent-field (SCF) band calculations and the electronic properties from the modified extended Hückel band calculations. It is found that the ground-state geometrical structures of the tricyclic polymers are determined by the bridging groups in the outer rings. That is, the fused bithiophene system is aromatic in the ground state and the thieno-bicyclic system is quinonoid. The ground-state band gaps (which correspond to the absorption peaks of π-π* band transition) of the polymers were estimated to be in the range of 0.7-2.0 eV. The band gaps were analyzed in terms of the bond-length alternation along the conjugated carbon backbone, the C1-C4 interactions, and the electronic effect of the bridging groups. We also investigated the geometrical and electronic structures of polydicyanomethylene-cyclopenta-dicyclopentadiene (PDICNCY). Unlike the theoretical predictions of Toussaint and Bredas [Synth. Met. 69, 637 (1995)], PDICNCY in the ground state was estimated to be of the quinonoid form and to possess a large band gap (2.55 eV) comparable with the gap of polythiophene.

Beyond 11% efficient sulfide kesterite Cu 2Zn xCd 1–xSnS 4 solar cell: Effects of cadmium alloying

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yan, Chang; Sun, Kaiwen; Huang, Jialiang

2017-04-03

Here, kesterite Cu 2ZnSnS 4 (CZTS) thin-film solar cells have drawn worldwide attention because of outstanding performance and earth-abundant constituents. However, problems such as coexistence of complex secondary phases, the band tailing issue, short minority lifetime, bulk defects, and undesirable band alignment at p-n interfaces need to be addressed for further efficiency improvement. In this regard, Cd alloying shows promise for dealing with some of these problems. In this work, a beyond 11% efficient Cd-alloyed CZTS solar cell is achieved, and the effects of Cd-alloying and mechanism underpinning the performance improvement have been investigated. The introduction of Cd can significantlymore » reduce the band tailing issue, which is confirmed by the reduction in the difference between the photoluminescence peak and optical band gap (E g) as well as decreased Urbach energy. The microstructure, minority lifetime, and electrical properties of CZTS absorber are greatly improved by Cd alloying. Further XPS analyses show that the partial Cd alloying slightly reduces the band gap of CZTS via elevating the valence band maximum of CZTS. This suggests that there are opportunities for further efficiency improvement by engineering the absorber and the associated interface with the buffer.« less

Intermediate Band Gap Solar Cells: The Effect of Resonant Tunneling on Delocalization

NASA Astrophysics Data System (ADS)

William, Reid; Mathew, Doty; Sanwli, Shilpa; Gammon, Dan; Bracker, Allan

2011-03-01

Quantum dots (QD's) have many unique properties, including tunable discrete energy levels, that make them suitable for a variety of next generation photovoltaic applications. One application is an intermediate band solar cell (IBSC); in which QD's are incorporated into the bulk material. The QD's are tuned to absorb low energy photons that would otherwise be wasted because their energy is less than the solar cell's bulk band gap. Current theory concludes that identical QD's should be arranged in a superlattice to form a completely delocalized intermediate band maximizing absorption of low energy photons while minimizing the decrease in the efficiency of the bulk material. We use a T-matrix model to assess the feasibility of forming a delocalized band given that real QD ensembles have an inhomogeneous distribution of energy levels. Our results suggest that formation of a band delocalized through a large QD superlattice is challenging; suggesting that the assumptions underlying present IBSC theory require reexamination. We use time-resolved photoluminescence of coupled QD's to probe the effect of delocalized states on the dynamics of absorption, energy transport, and nonradiative relaxation. These results will allow us to reexamine the theoretical assumptions and determine the degree of delocalization necessary to create an efficient quantum dot-based IBSC.

Electronic band structure and Shubnikov-de Haas effect in two-dimensional semimetallic InAs/GaSb nanostructure superlattice

NASA Astrophysics Data System (ADS)

Boutramine, Abderrazak; Nafidi, Abdelhakim; Barkissy, Driss; El-Frikhe, Es-Said; Charifi, Hicham; Elanique, Abdellatif; Chaib, Hassan

2016-02-01

We have investigated the band structure E( d = d 1 + d 2), E( k z) and E( k p), respectively, as a function of the SL period, d, in the growth direction and in plan of InAs( d 1 = 160 Å)/GaSb( d 2 = 105 Å) type II superlattice, performed in the envelope function formalism with the valence band offset, Λ, of 510 meV at 4.2 K. For the ratio d 1/ d 2 = 1.52, d and Λ dependence of the SL energy band gap show that the semiconductor-to-semimetal transition takes place at d c = 173 Å and Λ c = 463 meV. Therefore, this sample is semimetallic. The position of the Fermi level, E F = 500.2 meV, indicates n type conductivity. The spectra of energy, E( k z, k p), show a negative band gap of -48.3 meV. The cutoff wavelength | λ c| = 25.7 µm indicates that this sample can be used as a far-infrared detector. Further, we have interpreted the minima of the magnetoresistance oscillations, Shubnikov-de Haas effect, observed by D. M. Symons et al.

Field induced gap infrared detector

NASA Technical Reports Server (NTRS)

Elliott, C. Thomas (Inventor)

1990-01-01

A tunable infrared detector which employs a vanishing band gap semimetal material provided with an induced band gap by a magnetic field to allow intrinsic semiconductor type infrared detection capabilities is disclosed. The semimetal material may thus operate as a semiconductor type detector with a wavelength sensitivity corresponding to the induced band gap in a preferred embodiment of a diode structure. Preferred semimetal materials include Hg(1-x)Cd(x)Te, x is less than 0.15, HgCdSe, BiSb, alpha-Sn, HgMgTe, HgMnTe, HgZnTe, HgMnSe, HgMgSe, and HgZnSe. The magnetic field induces a band gap in the semimetal material proportional to the strength of the magnetic field allowing tunable detection cutoff wavelengths. For an applied magnetic field from 5 to 10 tesla, the wavelength detection cutoff will be in the range of 20 to 50 micrometers for Hg(1-x)Cd(x)Te alloys with x about 0.15. A similar approach may also be employed to generate infrared energy in a desired band gap and then operating the structure in a light emitting diode or semiconductor laser type of configuration.

Spatial filtering with photonic crystals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Maigyte, Lina; Staliunas, Kestutis; Institució Catalana de Recerca i Estudis Avançats

2015-03-15

Photonic crystals are well known for their celebrated photonic band-gaps—the forbidden frequency ranges, for which the light waves cannot propagate through the structure. The frequency (or chromatic) band-gaps of photonic crystals can be utilized for frequency filtering. In analogy to the chromatic band-gaps and the frequency filtering, the angular band-gaps and the angular (spatial) filtering are also possible in photonic crystals. In this article, we review the recent advances of the spatial filtering using the photonic crystals in different propagation regimes and for different geometries. We review the most evident configuration of filtering in Bragg regime (with the back-reflection—i.e., inmore » the configuration with band-gaps) as well as in Laue regime (with forward deflection—i.e., in the configuration without band-gaps). We explore the spatial filtering in crystals with different symmetries, including axisymmetric crystals; we discuss the role of chirping, i.e., the dependence of the longitudinal period along the structure. We also review the experimental techniques to fabricate the photonic crystals and numerical techniques to explore the spatial filtering. Finally, we discuss several implementations of such filters for intracavity spatial filtering.« less