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Thermoelectric materials create an electric potential when subject to a temperature gradient and vice versa hence they can be used to harvest waste heat into electricity and in thermal management applications. However, finding highly…
Improving the thermoelectric efficiency is one of the greatest challenges in materials science. The recent discovery of excellent thermoelectric performance in simple orthorhombic SnSe crystal offers new promise in this prospect [Zhao et…
In this work, density functional theory (DFT) is used to find out the ground state structures of A2AuScX6 (A= Cs, Rb; X= Cl, Br, I) double Perovskite (DP) halides for the first time. The DP A2AuScX6 halides were studied for their structural…
First-principles density functional theory (DFT) is employed to evaluate the structural, electronic, optical, thermoelectric, and electrocatalytic properties of monolayer CrSi2N4. Its symmetric N-Si-N-Cr-N-Si-N septuple-layer structure…
We report on the complex dielectric tensor components of four chalcopyrite semiconductors in the optical energy range (1.4-5.2 eV, from 0.9 eV for CuInSe2) determined at room temperature by spectroscopic ellipsometry. Our results were…
In the quest of new thermoelectric (TE) materials with high power factors, full-Heusler compounds having flat band are found to be promising candidates. In this direction, Fe$_{2}$ScX (X=P,As,Sb) compounds are investigated using mBJ for the…
We present an analysis of the thermoelectric properties of of $n$-type GeTe and SnTe in relation to the lead chalcogenides PbTe and PbSe. We find that the singly degenerate conduction bands of semiconducting GeTe and SnTe are highly…
We report a comprehensive investigation of the thermoelectric properties of SbXY (X = Se, Te; Y = Br, I) Janus layers (JL) using spin-polarized first-principles calculations. Ab initio molecular dynamics confirm that the 1T phase ($Pm31$)…
Cu based ternary chalcogenides are gathering attention for sustainable energy applications due to their reduced complexity compared to quaternary alternatives. We used drift diffusion modeling to evaluate the feasibility of photovoltaics…
Combining high-throughput first-principles calculations and experimental measurements, we have identified a novel family of fast lithium-ion chalcogenide conductors in Li$_2$BMQ$_4$ (2114, B = Ca, Sr and Ba; M = Si, Ge and Sn; Q = O, S and…
The experimental studies about monolayer transition metal dichalcogenides in the recent year reveal this kind of compounds have many metastable phases with unique physical properties, not just 1H phases. Here, we focus on the 1T'' phase and…
The pursuit to operate photocathodes at high accelerating gradients to increase brightness of electron beams is gaining interests within the accelerator community. Cesium telluride (Cs2Te) is a widely used photocathode material and it is…
The physical properties of polycrystalline Ce3-xTe4 were investigated by measurements of the thermoelectric properties, Hall coefficient, heat capacity, and magnetization. The fully-filled, metallic x=0 compound displays a soft…
By using ab initio electronic structure calculations here we report the three new full Heusler alloys which are possessing very good thermoelectric behavior and expected to be synthesized in the laboratories. These are Fe2 ScP, Fe2 ScAs and…
The waste heat management becomes very important with increasing energy demand and limited fossil resources. Here, we demonstrate thermoelectric performance of allotropic TeSe2. Based on the first-principle calculations, we confirm the…
The in-plane complex optical properties of the iron-chalcogenide superconductor FeTe0.55Se0.45 have been determined above and below the critical temperature Tc = 14 K. At room temperature the conductivity is described by a…
We present first-principles density functional theory (DFT) investigations of mechanical, thermodynamic and optical properties of synthesized inverse-perovskites Sc3InX (X = B, C, N). The elastic constants at zero pressure and temperature…
We have investigated the structural, elastic, electronic, thermophysical, superconducting, and optical properties of ScYH6 under uniform hydrostatic pressures up to 25 GPa, using the density functional theory (DFT) formalism. Most of…
Th$_3$Te$_4$ materials are potential candidates for commercial thermoelectric (TE) materials at high-temperature due to their superior physical properties. We incorporate the multiband Boltzmann transport equations with firstprinciples…
We present a systematic first-principles study of the structural, elastic, electronic, optical and thermodynamics properties of the sulvanite compounds Cu3TMS4 (TM = V, Nb and Ta). The structural, elastic and electronic properties are in…