First principle study of electronic, mechanical, optical and thermoelectric properties of CsMO3 (M = Ta, Nb) compounds for optoelectronic devices

Abstract

The electronic, mechanical, optical and thermoelectric properties of Cesium based perovskites CsMO3 (M = Nb, Ta) in the cubic phase has been performed through PBEsol-mBJ scheme in the framework of DFT. The electronic band structures and density of states show the studied materials having a direct band gap in the visible range. The mechanical stability and ductile behavior have been analyzed from elastic constants. Moreover, the optical behavior of the studied materials has been analyzed in terms of dielectric functions, refractive index, extinction coefficient, absorption coefficient, optical conductivity, reflectivity and energy loss factor. Finally, the material response with temperature has been elaborated by electrical conductivity, thermal conductivity, Seebeck coefficient, power factor, heat capacity, Hall coefficient, susceptibility and electron density by using BoltzTraP code. This first principle calculation of optical and thermoelectric properties of the novel compounds provides a new route to the experimentalist for the potential application in energy renewable devices.