Related papers: Band offset determination of the GaAs/GaAsN interf…

In this Letter, we investigate the strain-induced band-gap modulation of both armchair and zigzag graphane nanoribbons based on the first-principles calculations. Within the elastic range, the band gap changes linearly with the uniaxial…

First principle calculations were performed to study the ground state electronic properties of Barium titanate within the density functional theory (DFT). In our DFT computations, we used Vosko-Wilk-Nusair correlation energy functional and…

We present ab initio calculations on the effect of in-plane equi-biaxial strain on the structural and electronic properties of hypothetical graphene-like GaN monolayer (ML-GaN). It was found that ML-GaN got buckled for compressive strain in…

Convergence of density-functional supercell calculations for defect formation energies, charge transition levels, localized defect state properties, and defect atomic structure and relaxation is investigated using the arsenic split…

We report on energy bands and breakdown characteristics of Al2O3 dielectrics on ultra-wide bandgap (UWBG) AlGaN heterostructures. Metal-dielectric-semiconductor structures are important to sustain high fields needed for future…

Electron transport in GaN/AlxGa1-xN superlattices is investigated using a single particle Monte Carlo approach. To establish the band structure required GaN, AlN and their ternary alloy are investigated using a single electron Monte Carlo…

A combined experimental and theoretical study is presented of the band gap of AlInN, confirming the breakdown of the virtual crystal approximation (VCA) for the conduction and valence band edges. Composition dependent bowing parameters for…

A modified core-to-valence band maximum approach is applied to calculate band offsets of strained III/V semiconductor hetero junctions. The method is used for the analysis of (In,Ga)As/GaAs/Ga(As,Sb) multi-quantum well structures. The…

GaSb:N displays promise towards realization of optoelectronic devices accessing the mid-infrared wavelength regime. Theoretical and experimental results on its electronic and optical properties are however few. To address this, we present a…

In this work, the energy band structures of BGaN and BAlN alloys are systematically studied through first-principles calculation using HSE hybrid density functional theory by MedeA-VASP. Direct-indirect bandgap transition of BGaN alloys at…

A detailed investigation by one-step photoemission calculations of the GaN(0001)-(1x1) surface in comparison with recent experiments is presented in order to clarify its structural properties and electronic structure. The discussion of…

The local electronic structure of N atoms in a diluted GaAs1-xNx (x=3%) alloy, in view of applications in optoelectronics, is determined for the first time using soft-X-ray absorption (SXA) and emission (SXE). Deviations from crystalline…

To investigate the physical characteristics of the half-Heusler BaHgSn molecule, we used theoretical calculations within the Density Functional Theory (DFT) framework utilizing the LSDA+mBJ technique in this study. Using the optimal lattice…

The electronic properties of doped bilayer graphene in presence of bottom and top gates have been studied and characterized by means of Density Functional Theory calculations. Varying independently the bottom and top gates it is possible to…

We show that the large band offsets between GaN and InN and the heavy carrier effective masses preclude the use of the Virtual Crystal Approximation to describe the electronic structure of Ga_(1-x)In_(x)N/GaN heterostructures while this…

Band edge and energy levels of truncated pyramidal In_x Ga_(1-x) As/GaAs (001) quantum dots are studied by single-band effective mass approach, and the dependence to stoichiometric percentages is investigated. It is shown that enhancement…

We report on quantification and elastic strain mapping in two artificial BaZrO3/BaTiO3 (BZ/BT) superlattices having periods of 6.6 nm and 11 nm respectively, grown on (001) SrTiO3 single crystal substrate by pulsed laser deposition…

Series of GaN/AlN superlattices (SLs) with various periods and the same thicknesses of GaN quantum wells and AlN barriers have been investigated. X-ray diffraction, photoluminescence (PL) and transmission electron microscopy (TEM)…

The global influence of AGN-driven outflows remains uncertain, due to a lack of large samples with accurately-determined outflow properties. In the second paper of this series, we determine the mass and energetics of ionized outflows is 234…

We present infrared spectra (0.1-1 eV) of electrostatically gated bilayer graphene as a function of doping and compare it with tight binding calculations. All major spectral features corresponding to the expected interband transitions are…