Related papers: Composition dependent band gap and band edge bowin…

We report on the structural, electronic and vibrational properties of the Ga$_{1-x}$In$_x$N alloy using virtual crystal approximation (VCA) from first-principles. A band gap bowing parameter of 3.85 eV is obtained with the TB09 functional.…

We demonstrate that cation-related localized states strongly perturb the band structure of $\text{Al}_{1-x}\text{In}_x$N leading to a strong band gap bowing at low In content. Our first-principles calculations show that In-related localized…

Electronic structure of zinc blende AlN(1-x)$Px alloy has been calculated from first principles. Structural optimisation has been performed within the framework of LDA and the band-gaps calculated with the modified Becke-Jonson (MBJLDA)…

Using first-principles calculations, we show that the conduction and valence band energies and their deformation potentials exhibit a non-negligible compositional bowing in strained ternary semiconductor alloys such as InGaAs. The…

We have studied the In$_{x}$Ga$_{1-x}$As/In$_{y}$Al$_{1-y}$As (001) interface using first-principles ab-initio pseudopotential calculations, focusing on the effects of alloy composition and strain state on the electronic properties. In…

For a wide class of technologically relevant compound III-V and II-VI semiconductor materials AC and BC mixed crystals (alloys) of the type A(x)B(1-x)C can be realized. As the electronic properties like the bulk band gap vary continuously…

The alchemical mixing approximation which is the ab initio pseudopotential specific implementation of the virtual crystal approximation (VCA), offered in the ABINIT package, has been employed to study the wurtzite (WZ) and zinc blende (ZB)…

UV emitters based on the semiconductor alloy aluminium gallium nitride, (Al,Ga)N, have attracted significant interest in recent years due to their potential for optoelectronic devices. To guide the design of such devices with improved…

Based on a successful description of II-VI ternary alloys, which introduces an empirical bowing parameter to the widely used virtual crystal approximation, we set up a tight-binding Hamiltonian to describe the Zn_{1-y}Cd_ySe_{1-x}Te_x and…

Using a band-structure method that includes the correction to the band gap error in the local density approximation (LDA), we study the chemical trends of the band gap variation in III-V semiconductors and predict that the band gap for InN…

In this work we present a comparison of multiband k.p-models, the effective bond-orbital approach, and an empirical tight-binding model to calculate the electronic structure for the example of a truncated pyramidal GaN/AlN self-assembled…

I present a systematic study of self-assembled InAs/InP and InAs/GaAs quantum dots single particle and many body properties as a function of quantum dot-surrounding matrix valence band offset. I use an atomistic, empirical tight-binding…

Al$_x$Ga$_{1-x}$N materials have become increasingly important for electronics in radiation environments due to their robust properties. In this work, we aim to investigate the atomistic mechanisms of radiation-induced damage in AlGaN…

Compound semiconductor alloys of the type ABC find widespread applications as their electronic bulk band gap varies continuously with x, and therefore a tayloring of the energy gap is possible by variation of the concentration. We model the…

We present a novel model to describe conduction band of GaN_xAs_{1-x} (GaNAs). As well known, GaNAs shows exotic behavior such as large band gap bowing. Although there are various models to describe the conduction band of GaNAs, origin of…

In this paper, we analyze the dependence of elastic constants c_ij on composition for random wurtzite quater- nary AlGayInN alloy in the whole concentration range. The study takes as its starting point the c_ij parameters for zinc blende…

The electronic band structure of Ga(PAsN) with a few percent of nitrogen is calculated in the whole composition of Ga(PAs) host using the state-of-the-art density functional methods including the modified Becke-Johnson functional to…

Ab initio density functional theory (DFT) and DFT plus coherent potential approximation (DFT+CPA) are employed to reveal, respectively, the effect of in-plane strain and site-diagonal disorder on the electronic structure of cubic boron…

Using an atomistic first principles approach, we investigate the band offset of the GaAs/AlxGa1-xAs heterojunctions for the entire range of the Al doping concentration 0<x<=1. We apply the coherent potential approach to handle the…

We present a combined experimental and theoretical approach for the determination of the low-temperature valence band offset (VBO) at CdSe/ZnTe heterojunctions with underlying zincblende crystal structure. On the experimental side, the…