Related papers: Electronic structure, linear, nonlinear optical su…

Vacancy ordered halide perovskites have been extensively investigated as promising lead-free alternatives to halide perovskites for various opto-electronic applications. Among these Cs$_{2}$TiBr$_{6}$ has been reported as a stable absorber…

Electronic structure and magnetic properties for iron deficient TlFe$_{2-x}$Se$_2$ compounds are studied by first-principles calculations. We find that for the case of $x=0.5$ with a Fe-vacancy ordered orthorhombic superstructure, the…

This study systematically investigates the electronic structure and bonding properties of two-dimensional bilayer transition metal chalcogenides MX2 (M = Mo, W; X = S, Se, Te) using density functional theory calculations. By analyzing band…

In the present study we have investigated the structural properties, electronic band dispersion, elastic constants, acoustic behavior, phonon spectrum, optical properties, and a number of thermophysical parameters of binary topological…

The bandgap energy values for the ferroelectric BaTiO3-based solid solutions with isovalent substitution Ba1-x SrxTiO3, BaZrxTi1-xO3 and BaSnxTi1-xO3 were determined using diffuse reflectance spectra. While the corresponding unit cell…

We have successfully synthesized a new layered iron oxychalcogenide BaFe2OSe2 single crystal. This compound is built up of Ba and Fe-Se(O) layers alternatively stacked along the c-axis. The Fe-Se(O) layers contain double chains of…

We compute the electronic band structure and optical properties of boron arsenide using the relativistic quasiparticle self-consistent $GW$ approach, including electron-hole interactions through solution of the Bethe-Salpeter equation. We…

Although new photovoltaic materials, such as organic perovskites, have attracted much attention recently,\cite{perov1,perov2,perov3} zinc-blende semiconductors still play an important role, owing to their high efficiency and stability in…

We design two new I2-II-IV-VI4 quaternary semiconductors Cu$_2$ZnTiSe$_4$ and Cu$_2$ZnTiS$_4$, and systematically study the crystal and electronic structure by employing first-principles electronic structure calculations. Among the…

The work is necessitated by search for new materials to detect ionizing radiation. The rare-earth ions doped with ternary alkali earth-halide systems are promising scintillators showing high efficiency and energy resolution. Some aspects of…

We report ab initio calculations of the electronic band structure and the phonon dispersion relations of the zincblende-type mercury chalcogenides (beta-HgS, HgSe, and HgTe). The latter have been used to evaluate the temperature dependence…

We present first-principles calculations of the quasiparticle band structures of four isostructural semiconducting metal chalcogenides A$_2$B$_3$ (with A = Sb, Bi and B = S, Se) of the stibnite family within the G$_0$W$_0$ approach. We…

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…

Two-dimensional materials can stabilize crystal structures that are absent from their bulk counterparts, offering opportunities for materials design. Here, we report the synthesis of a previously unknown hexagonal Fe$_2$S$_2$ single layer…

The dielectric response of materials underpins electronics and photonics. Established semiconductor materials have a narrow range of dielectric susceptibility, with low-frequency values on the order of 10. Strong and variable dielectric…

The structural, electronic and optical properties of cubic double perovskite BaCoWO6 have been studied. Neutron powder diffraction data is collected on this sample from 6K to 300K. The crystal structure is face centered cubic, space group…

The complex theoretical and experimental studies of the band structure and the optical functions of the Cu2CdGeSe4 quaternary crystals are reported. The benchmark band structure calculations were performed using the first-principles…

Previous band structure calculations predicted Ag3AuSe2 to be a semiconductor with a band gap of approximately 1 eV. Here, we report single crystal growth of Ag3AuSe2 and its transport and optical properties. Single crystals of Ag3AuSe2…

The electronic structure of spinel-type Cu_(1-x)Ni_xRh_2S_4 (x = 0.0, 0.1, 0.3, 0.5, 1.0) and CuRh_2Se_4 compounds has been studied by means of X-ray photoelectron and fluorescent spectroscopy. Cu L_3, Ni L_3, S L_(2,3) and Se M_(2,3) X-ray…

The millimeter sized monolayer and bilayer 2H-MoTe2 single crystal samples are prepared by a new mechanical exfoliation method. Based on such high-quality samples, we report the first direct electronic structure study on them, using…