Exploration of structural, electronic, optical, mechanical, thermoelectric, and thermodynamic properties of XInO3 (X = As, Sb) compounds for energy harvesting applications

Summary Structural, optoelectronic, elastic, transport, and thermodynamic properties of lead‐free simple face‐centered cubic perovskite compounds XInO 3 (X = As, Sb) are figured in the framework of first‐principles calculation. The attained optimized lattice constants are comparable to the previous theoretical data. Electronic band structures and density of states (DOS) have advocated that the electronic bandgap of studied materials lie in the semiconductor region with an indirect band gap of 0.133 and 1.329 eV for AsInO 3 and SbInO 3 , respectively. The participation of O‐2p orbital electrons near the Fermi level is maximum as compared to the rest of the elements in both the investigated perovskites as examined in DOS. We have computed the optical properties with real and imaginary dielectric functions and they prescribe utmost diffraction and absorption in the visible region in both compounds. Furthermore, we have determined the elastic parameters like bulk modulus, elastic constants, Pugh's ratio, and Poisson's ratio. It is perceived from the results of elastic properties that the studied materials are found to be ductile, anisotropic, and also mechanically stable. To determine the material nature and dynamics, we have also calculated the temperature and chemical potential dependence of thermal and thermodynamic properties and results recommended, due to which they could be considered as appropriate candidates for solar energy harvesting based applications Using a quasi‐harmonic model, the thermodynamic properties at high temperature and pressure are also estimated and studied for the first time.