Related papers: Exploring Chalcogen Influence on Sc2BeX4 (X = S, S…
We report ab-initio calculations of the stability, lattice dynamics, electronic and thermoelectric properties of cubic La3-yX4 (X=S,Se,Te) materials in view of analyzing their potential for thermoelectric applications. The lanthanum motions…
We conduct a comprehensive assessment of the electronic and optical properties, as well as photovoltaic (PV) performance parameters for Mg$_{2}$Si and Ca$_{2}$Si using density-functional theory and Bethe-Salpeter equation (BSE) based…
A true monolithic infrared photonics platform is within reach if strain and bandgap energy can be independently engineered in SiGeSn semiconductors. Herein, we investigate the structural and optoelectronic properties of a 1.5 {\mu}m-thick…
In this paper, we have presented a comprehensive study of the physical properties of Kagome superconductor CsV3Sb5 using the density functional theory (DFT). The structural, mechanical, electronic, atomic bonding, hardness, thermodynamic,…
Superconductors based on transition metal dichalcogenides are of substantial current relevance, towards attaining topological superconductivity. Here we report a detailed study on the synthesis and electromagnetic characterization of…
Recently synthesized novel phase of germanium selenide ({\gamma}-GeSe) adopts a hexagonal lattice and a surprisingly high conductivity than graphite. This triggers great interests in exploring its potential for thermoelectric applications.…
The current transport and thermoelectric properties of Fe3O4 / SiO2 / p-type Si(001) heterostructures with Fe3O4 thicknesses of 150, 200, and 350 nm have been investigated between 100 and 300 K. We observe a sharp drop of the in-plane…
The electronic structures and thermoelectric properties of $\mathrm{Cs_2[PdCl_4]I_2}$ are investigated by the first-principles calculations and semiclassical Boltzmann transport theory. Both electron and phonon transport are considered to…
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 shandite family of solids, with hexagonal structure and composition A3M2X2 (A = Ni,Co,Rh,Pd; M = Pb,In,Sn,Tl; X = S,Se), has attracted recent research attention due to promising applications as thermoelectric materials. Herein we…
We report a comprehensive first-principles study of the relative stability of the various possible crystal structures, and the electronic and optical properties of ternary alkali metal chalcogenides ACuX (A= Na/K and X= S/Se/Te) compounds…
Topological materials have been discovered so far largely by searching for existing compounds in crystallographic databases, but there are potentially new topological materials with desirable features that have not been synthesized. One of…
Recently SnSe compound was reported to have a peak thermoelectric figure-5 of-merit (ZT) of 2.62 at 923 K, but the ZT values at temperatures below 750 K are relatively low. In this work, the electronic structures of SnSe are calculated…
In this work, we report an ab initio investigation based on density functional theory of the structural, energetic and electronic properties of 2D layered chalcogenides compounds based in the combination of the transition-metals (Ti, Zr,…
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…
In the past decade, it has been demonstrated that monolayers of metal dichalcogenides are well-suited for thermoelectric applications. ZrX2N4 (X = Si, Ge) is a reasonable choice for thermoelectric applications when considering a favorable…
Transition metal dichalcogenides (TMDCs) have garnered significant interest in optoelectronics, owing to their scalability and thickness-dependent electrical and optical properties. In particular, thin films of TMDCs could be used in…
We report density-functional-theory calculations of the electronic band structures and optical absorption spectra of two-dimensional crystals of Ga$_2$X$_2$ (X=S, Se, and Te). Our calculations show that all three two-dimensional materials…
Journal ref.: J. Phys.: Condens. Matter 25, 065602 (2013): We investigated the optical reflectivity of the heavy-fermion metal CeCu2Si2 in the energy range 3 meV - 30 eV for temperatures between 4K - 300K. The results for the charge…
In this study, we examined the thermoelectric properties of the layered bismuth-chalcogenide-based (BiCh2-based) compound LaOBiSSe, which is expected to be a new candidate material for thermoelectric applications. Densified samples were…