Related papers: Computational design of optimal heterostructures f…
This study presents a comprehensive first-principles investigation of the structural, electronic and optical properties of monolayer \ch{Mo_{1-x}W_xS2} alloys, systematically exploring the full compositional range ($x=0$ to $1$) using…
g-C$_3$N$_4$ is a promising material for hydrogen production from water via photo-catalysis, if we can tune its band gap to desirable levels. Using a combined experimental and ab initio approach, we uncover an almost perfectly linear…
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)…
Modern semiconductor materials are increasingly used in multidisciplinary systems demonstrating cross-interactions between mechanical strains and electronic potentials, which gives rise to ubiquitous applications in high sensitivity,…
Creating heterostructures with graphene/graphite is a practical method for charge-doping $\alpha$-RuCl$_3$, but not sufficient to cause the insulator-to-metal transition. In this study, detailed scanning tunneling microscopy/spectroscopy…
Organic-inorganic halide perovskite solar cells have recently attracted much attention due to their low-cost fabrication, flexibility, and high-power conversion efficiency. The reduction from three- to two-dimension (2D) promises an…
We study the formation of nanostructures with alternating stripes composed of bulk-immiscible adsorbates during submonolayer heteroepitaxy. We evaluate the influence of two mechanisms considered in the literature: (i) strain relaxation by…
Using first-principles plane wave calculations, we investigate two dimensional honeycomb structure of Group IV elements and their binary compounds, as well as the compounds of Group III-V elements. Based on structure optimization and phonon…
Crystal phase semiconductor heterostructures allow for electron confinement without uncertainties caused by chemical intermixing found in material heterostructures and are candidates for next generation optoelectronics devices ranging from…
In this paper, the flexibility of long-wavelength Type-II InAs/GaSb superlattice (Ga-containing SL) is explored and investigated from the growth to the device performance. First, several samples with different SL period composition and…
We have calculated the dynamical optical conductivity for $\alpha-\mathcal{T}_3$ materials in the presence of a finite bandgap in their energy bandstructure. This is a special type of energy dispersions because for all…
A detailed analysis of the capacitance of gated GaAs/AlGaAs heterostructures is presented. The nonlinear dependence of the capacitance on the gate voltage and in-plane magnetic field is discussed together with the capacitance quantum steps…
We have addressed the existing ambiguity regarding the effect of process-induced strain in the underlying GaN layer on AlGaN/GaN heterostructure properties. The bandgaps and offsets for AlGaN on strained GaN are first computed using a cubic…
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…
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)…
A theoretical study of Al(1-x)Ga(x)N, based on full-potential linearized augmented plane wave method, is used to investigate the variations in the bandgap, optical properties and non-linear behavior of the compound with the variation of Ga…
New allotropes of two-dimensional (2D) GaP and InP binary compounds were predicted from the structural optimization and dynamical stability analysis in the framework of the density functional calculations. These stabilized GaP and InP…
Heterostructures and superlattices consisting of a prototype Mott insulator, GdTiO3, and the band insulator SrTiO3 are grown by molecular beam epitaxy and show intrinsic electronic reconstruction, approximately 1/2 electron per surface unit…
Hydrogen is a promising clean energy carrier, yet effective and reversible storage remains challenging. AB3-type intermetallic alloys are promising for solid-state hydrogen storage due to intermediate thermodynamic stability and rapid…
The electronic structure of bulk GaAs$_{1-x}$Bi$_x$ systems for different atomic configurations and Bi concentrations is calculated using density functional theory. The results show a Bi-induced splitting between the light-hole and…