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.
Calculated electronic band structures at ground state lattice constant by using PBEsol-mBJ potential for (a) CsNbO3 (b) CsTaO3. [Display omitted]
•First principle study of cesium based perovskites CsMO3 (M = Nb, Ta) in cubic phase.•Studied materials depict the wide bandgap semiconductors having a band gap in the visible region.•The mechanical analysis demonstrates the CsNbO3 and CsTaO3 are ductile, anisotropic and mechanically stable in cubic phase.•The increasing values of electrical conductivity and power factor with temperature reveal the materials are also best suited for thermoelectric applications.