Structural, elastic, electronic, magnetic, optical, and thermoelectric properties of the diamond-like quaternary semiconductor CuMn2InSe4

Abstract

A theoretical study of the structural, elastic, electronic, optical, magnetic, and thermoelectric properties of the newly synthetized diamond-like quaternary semiconductor CuMn<inf>2</inf>InSe<inf>4</inf> was carried out in this paper. The calculated equilibrium structural parameters are in excellent agreement with available experimental data. The single-crystal and polycrystalline elastic moduli were predicted using energy strain technique. Electronic properties, including band energy dispersion, total and projected densities of states, and charge distribution map, were calculated and analyzed. Total and local magnetic moments were determined. Linear optical functions were predicted from the calculated band structure. We studied the chemical potential dependence of the thermoelectric parameters, including Seebeck coefficient, electrical conductivity, thermal conductivity, and power factor. The maximum power factor and the corresponding chemical potential are estimated. The obtained results were compared with available ones. © 2020 Elsevier B.V., All rights reserved.