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The improvement of light absorption in Si/BeSe$_{0.41}$Te$_{0.59}$ heterostructures for solar cell applications is studied theoretically. First, using simple approaches we found that light absorption could be improved in a single…

We present a combined experimental and theoretical analysis of the evolution of the near-band gap electronic and optical properties of Si$_{x}$Ge$_{1-x-y}$Sn$_{y}$ alloys lattice-matched to Ge and GaAs substrates. We perform…

We report the electronic structure of the iron-chalcogenide superconductor, Fe1.04(Te0.66Se0.34), obtained with high resolution angle-resolved photoemission spectroscopy and density functional calculations. In photoemission measurements,…

We report a detailed ab initio study of two superlattice heterostructures, one component of which is a unit cell of CuPt ordered InSb_(0.5)As_(0.5). This alloy part of the heterostructures is a topological semimetal. The other component of…

We have constructed microscopic, structurally-relaxed atomistic models of Si/SiO$_2$ superlattices. The structural distortion and oxidation-state characteristics of the interface Si atoms are examined in detail. The role played by the…

Since the discovery of high-temperature superconductivity in the thin-film FeSe/SrTiO$_3$ system, iron selenide and its derivates have been intensively scrutinized. Using ab initio density functional theory calculations we review the…

Bismuth oxyselenide (Bi$_2$O$_2$Se), a novel quasi-2D charge-carrying semiconductor, is hailed as one of the best emerging platforms for the next generation semiconductor devices. Recent efforts on developing diverse Bi$_2$O$_2$Se…

We calculate the electronic and optical properties of InAs/InAs$_{0.625}$Sb$_{0.375}$ superlattices within relativistic density functional theory. To have a good description of the electronic and optical properties, the modified…

We present a systematic angle-resolved photoemission spectroscopy study of the substitution-dependence of the electronic structure of Rb$_{0.8}$Fe$_{2}$(Se$_{1-z}$S$_z$)$_2$ (z = 0, 0.5, 1), where superconductivity is continuously…

We present a combined theoretical and experimental study of the electronic structure of stoichiometric Bi$_4$Te$_3$, a natural superlattice of alternating Bi$_2$Te$_3$ quintuple layers and Bi bilayers. In contrast to the related…

The structural, elastic, and electronic properties of the very recently discovered ternary silicide superconductor, Li2IrSi3, have been calculated using ab-initio technique. We have carried out the plane-wave pseudopotential approach within…

We have performed first-principles calculations of Si/SiO$_2$ superlattices in order to examine their electronic states, confinement and optical transitions, using linearized-augmented-plane-wave techniques and density-functional theory.…

The electronic structure, linear and nonlinear optical properties have been calculated for CuInX2 (X=S, Se, Te) chalcopyrite-structure single crystals using the state-of-the-art full potential linear augmented plane wave (FP-LAPW) method.…

The detailed optical properties of the multiband iron-chalcogenide superconductor FeTe$_{0.55}$Se$_{0.45}$ have been reexamined for a large number of temperatures above and below the critical temperature $T_c=14$ K for light polarized in…

Thin Ge layers deposited on Si(105) form a stable single-domain film structure with large terraces and rebonded-step surface termination, thus realizing an extended and ordered Ge/Si planar hetero-junction. At the coverage of four Ge…

The metal-metal bond in metal-rich chalcogenide is known to exhibit various structures and dominate interesting physical properties. Ta2Se can be obtained by both arc-melting and solid-state pellet methods. Ta2Se crystallizes a layered…

The complex optical properties of the iron-chalcogenide superconductor FeTe0.55Se0.45 with Tc=14K have been examined over a wide frequency range for light polarized in the Fe-Te(Se) planes above and below Tc. At room temperature the optical…

BAs is III-V semiconductor with ultra-high thermal conductivity, but many of its electronic properties are unknown. This work applies predictive atomistic calculations to investigate the properties of BAs heterostructures, such as strain…

The electronic band structure of thin films and superlattices made of Heusler compounds with NiTiSn and NiZr$_{0.5}$Hf$_{0.5}$Sn composition was studied by means of polarization dependent hard x-ray photoelectron spectroscopy. The linear…

Here we report the electronic structure of FeS, a recently identified iron-based superconductor. Our high-resolution angle-resolved photoemission spectroscopy studies show two hole-like ($\alpha$ and $\beta$) and two electron-like ($\eta$…