Electronic band structure and Fermi surfaces of the quasi-two-dimensional monophosphate tungsten bronze, P4W12O44

The electronic structure of quasi-two-dimensional monophosphate tungsten bronze, P4W12O44, has been investigated by high-resolution angle-resolved photoemission spectroscopy and density functional theoretical calculations. Experimental electron-like bands around Gamma point and Fermi surfaces have similar shapes as predicted by calculations. Fermi surface mapping at different temperatures shows a depletion of density of states at low temperature in certain flat portions of the Fermi surfaces. These flat portions of the Fermi surfaces satisfy the partial nesting condition with incommensurate nesting vectors q(1) and q(2), which leads to the formation of charge density waves in this phosphate tungsten bronzes. The setting up of charge density wave in these bronzes can well explain the anomaly observed in its transport properties. Copyright (C) EPLA, 2014

Electronic band Structure and Photoemission Spectra of Graphene on Silicon Substrate

Synergizing graphene on silicon based nanostructures is pivotal in advancing nano-electronic device technology. A combination of molecular dynamics and density functional theory has been used to predict the electronic energy band structure and photo-emission spectrum for graphene-Si system with silicon as a substrate for graphene. The equilibrium geometry of the system after energy minimization is obtained from molecular dynamics simulations. For the stable geometry obtained, density functional theory calculations are employed to determine the energy band structure and dielectric constant of the system. Further the work function of the system which is a direct consequence of photoemission spectrum is calculated from the energy band structure using random phase approximations.

The electronic band structure of indium selenide:Photoemission and theory

The electronic band structure of vacuum cleaved single-crystal indium selenide has been investigated by X-ray and ultraviolet photoelectron spectroscopy. The valence band consists of three well separated groups, one derived from the Se 4s levels, and two derived from p-like wavefunctions. The band structure and valence band density of states has been calculated using a tight-binding single-layer approximation and all the major features in the experimental spectra are well accounted for. The spin-orbit splitting and electron loss structure associated with the In 4d core level is also reported.

Comparison of functionals for metal hexaboride band structure calculations

Density functional calculations of the electronic band structure for superconducting and semi-conducting metal hexaborides are compared using a consistent suite of assumptions and with emphasis on the physical implications of computed models. Spin polarization enhances mathematical accuracy of the functional approximations and adds significant physical meaning to model interpretation. For YB6 and LaB6, differences in alpha and beta projections occur near the Fermi energy. These differences are pronounced for superconducting hexaborides but do not occur for other metal hexaborides.

Band structure parameters of zinc-blende GaN, AlN and their alloys Ga1-xAlxN

The electronic properties of wide energy gap zinc-blende structure GaN, AlN and their alloys Ga1-xAlxN are investigated using the empirical pseudopotential method. Electron and hole Effective mass parameters, hydrostatic and shear deformation potential constants of the valence band at Gamma and those of the conduction band at Gamma and X are obtained. The energies of Gamma, X, L conduction valleys of Ga1-xAlxN alloy versus Al fraction x are also calculated. The information will be useful for the design of lattice mismatched heterostructure optoelectronic devices in the blue light range.

Band structure calculations of InP wurtzite/zinc-blende quantum wells

Semiconductor nanowhiskers (NWs) made of III-V compounds exhibit great potential for technological applications. Controlling the growth conditions, such as temperature and diameter, it is possible to alternate between zinc-blende (ZB) and wurtzite (WZ) crystalline phases, giving origin to the so called polytypism. This effect has great influence in the electronic and optical properties of the system, generating new forms of confinement to the carriers. A theoretical model capable to accurately describe electronic and optical properties in these polytypical nanostructures can be used to study and develop new kinds of nanodevices. In this study, we present the development of a wurtzite/zinc-blende polytypical model to calculate the electronic band structure of nanowhiskers based on group theory concepts and the k.p method. Although the interest is in polytypical superlattices, the proposed model was applied to a single quantum well of InP to study the physics of the wurtzite/zinc-blende polytypism. By the analysis of our results, some trends can be predicted: spatial carriers' separation, predominance of perpendicular polarization (xy plane) in the luminescence spectra, and interband transition blueshifts with strain. Also, a possible range of values for the wurtzite InP spontaneous polarization is suggested. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4767511]

Electronic structure studies and photocatalytic properties of cubic Bi1.5ZnNb1.5O7

The photocatalytic ability of cubic Bi1.5ZnNb1.5O7 (BZN) pyrochlore for the decolorization of an acid orange 7 (AO7) azo dye in aqueous solution under ultraviolet (UV) irradiation has been investigated for the first time. BZN catalyst powders prepared using low temperature sol-gel and higher temperature solid-state methods have been evaluated and their reaction rates have been compared.The experimental band gap energy has been estimated from the optical absorption edge and has been used as reference for theoretical calculations. The electronic band structure of BZN has been investigated using first-principles density functional theory (DFT) calculations for random, completely and partially ordered solid solutions of Zn cations in both the A and B sites of the pyrochlore structure.The nature of the orbitals in the valence band (VB) and the conduction band (CB) has been identified and the theoretical band gap energy has been discussed in terms of the DFT model approximations.

Synthesis, characterization, and electronic structure studies of cubic Bi1.5ZnTa1.5O7 for photocatalytic applications

Bi1.5ZnTa1.5O7 (BZT) has been synthesized using an alkoxide based sol-gel reaction route. The evolution of the phases produced from the alkoxide precursors and their properties have been characterized as function of temperature using a combination of thermogravimetric analysis (TGA) coupled with mass spectrometry (MS), infrared emission spectrometry (IES), X-ray diffraction (XRD), ultraviolet and visible (UV-Vis) spectroscopy, Raman spectroscopy, and N2 adsorption/desorption isotherms. The lowest sintering temperature (600∘C) to obtain phase pure BZT powders with high surface area (14.5m2/g) has been determined from the thermal decomposition and phase analyses.The photocatalytic activity of the BZT powders has been tested for the decolorization of organic azo-dye and found to be photoactive under UV irradiation.The electronic band structure of the BZT has been investigated using density functional theory (DFT) calculations to determine the band gap energy (3.12 eV) and to compare it with experimental band gap (3.02 eV at 800∘C) from optical absorptionmeasurements. An excellent match is obtained for an assumption of Zn cation substitutions at specifically ordered sites in the BZT structure.

Band structure and transport properties of simple cubic tellurium-base alloys

The electrical transport properties and lattice spacings of simple cubic Te-Au, Te-Au-Fe, and Te-Au-Mn alloys, prepared by rapid quenching from the liquid state, hove been measured and correlated with a proposed bond structure. The variations of superconducting transition temperature, absolute thermoelectric power, and lattice spacing with Te concentration all showed related anomalies in the binary Te-Au alloys. The unusual behavior of these properties has been interpreted by using nearly free electron theory to predict the effect of the second Brillouin zone boundary on the area of the Fermi surface, and the electronic density of states. The behavior of the superconducting transition temperature and the lattice parameter as Fe and Mn ore added further supports the proposed interpretation as well as providing information on the existence of localized magnetic states in the ternary alloys. In addition, it was found that a very distinct bond structure effect on the transition temperatures of the Te-Au-Fe alloys could be identified.

Design of shallow acceptors in ZnO: First-principles band-structure calculations

p-type doping is a great challenge for the full utilization of ZnO as short-wavelength optoelectronic material. Due to a large electronegative characteristic of oxygen, the ionization energy of acceptors in ZnO is usually too high. By analyzing the defect wave-function character, we propose several approaches to lower the acceptor ionization energy by codoping acceptors with donor or isovalent atoms. Using the first-principles band-structure method, we show that the acceptor transition energies of V-Zn-O-O can be reduced by introducing F-O next to V-Zn to reduce electronic potential, whereas the acceptor transition energy of N-O-nZn(Zn) (n=1-4) can be reduced if we replace Zn by isovalent Mg or Be to reduce the anion and cation kinetic p-d repulsion, as well as the electronic potential.

Pressure dependence of the electronic subband structure of strained In0.2Ga0.8As/GaAs MQWs

We have measured low-temperature photoluminescence (PL) and optical absorption spectra of an In0.2Ga0.8As/GaAs multiple quantum well (MQW) structure at pressures up to 8 GPa. Below 4.9 GPa, PL shows only the emission of the n = 1 heavy-hole (HH) exciton. Three new X-related PL bands appear at higher pressures. They are assigned to spatially indirect (type-II) and direct (type-I) transitions from X(Z) states in GaAs and X(XY) valleys of InGaAs, respectively, to the HH subband of the wells. From the PL data we obtain a valence band offset of 80 meV for the strained In0.2Ga0.8As/GaAs MQW system. Absorption spectra show three features corresponding to direct exciton transitions in the quantum wells. In the pressure range of 4.5 to 5.5 GPa an additional pronounced feature is apparent in absorption, which is attributed to the pseudo-direct transition between a HH subband and the folded X(Z) states of the wells. This gives the first clear evidence for an enhanced strength of indirect optical transitions due to the breakdown of translational invariance at the heterointerfaces in MQWs.

band Structure calculations on orthorhombic bulk and nanocrystalline SrY2O4

The electronic structure of SrY2O4 is calculated by using a density functional method, and the exchange and correlation have been treated by using a the generalized gradient approximation (GGA) within the scheme due to Perdew, Burke, and Ernzerhof (PBE). SrY2O4 is predicted to be a direct-gap material because the top of the valence band and the bottom of the conduction band are along the same direction at G. The bond length and the bond covalency are also calculated by using a chemical bond method.

Trends in elasticity and electronic structure of 5d transition metal diborides: first-principles calculations

We investigate the cohesive energy, heat of formation, elastic constant and electronic band structure of transition metal diborides TMB2 (TM = Hf, Ta, W, Re, Os and Ir, Pt) in the Pmmn space group using the ab initio pseudopotential total energy method. Our calculations indicate that there is a relationship between elastic constant and valence electron concentration (VEC): the bulk modulus and shear modulus achieve their maximum when the VEC is in the range of 6.8-7.2. In addition, trends in the elastic constant are well explained in terms of electronic band structure analysis, e.g., occupation of valence electrons in states near the Fermi level, which determines the cohesive energy and elastic properties. The maximum in bulk modulus and shear modulus is attributed to the nearly complete filling of TM d-B p bonding states without filling the antibonding states. On the basis of the observed relationship, we predict that alloying W and Re in the orthorhombic structure OsB2 might be harder than alloying the Ir element. Indeed, the further calculations confirmed this expectation.

Dilute nitride semiconductors : band structure, scattering and high field transport

The substitution of a small fraction x of nitrogen atoms, for the group V elements in conventional III-V semiconductors such as GaAs and GaSb strongly perturbs the conduction band of the host semiconductor. In this thesis we investigate the effects of nitrogen states on the band dispersion, carrier scattering and mobility of dilute nitride alloys. In the supercell model we solve the single particle Hamiltonian for a very large supercell containing randomly placed nitrogen. This model predicts a gap in the density of states of GaNxAs1−x, where this gap is filled in the Green’s function model. Therefore we develop a self-consistent Green’s function (SCGF) approach, which provides excellent agreement with supercell calculations and reveals a gap in the DOS, in contrast with the results of previous non-self-consistent Green’s function calculations. However, including the distribution of N states destroys this gap, as seen in experiment. We then examine the high field transport of carriers by solving the steadystate Boltzmann transport equation and find that it is necessary to include the full distribution of N levels in order to account for the small, low-field mobility and the absence of a negative differential velocity regime observed experimentally with increasing x. Overall the results account well for a wide range of experimental data. We also investigate the band structure, scattering and mobility of carriers by finding the poles of the SCGF, which gives lower carrier mobility for GaNxAs1−x, compared to those already calculated, in better agreement with experiments. The calculated optical absorption spectra for InyGa1−yNxAs1−x and GaNxSb1−x using the SCGF agree well with the experimental data, confirming the validity of this approach to study the band structure of these materials.