Structural, electronic, optical, thermoelectric, and transport properties of indium-based double perovskite halides Cs2InAgX6 (X = Cl, Br, I) for energy applications

Abstract

Ab-initio studies are employed to explore physical aspects of indium-based double halide perovskites Cs2InAgX6 (X = Cl, Br, I) using full-potential linearized augmented plane-waves method along with local orbitals. The electronic behaviors are observed by computing the band structures and density of states, which are determined by employing GGA-PBEsol approximation. The Tran–Blaha-modified Becke–Johnson (TB-mBJ) potential is then further applied. The use of TB-mBJ potential has revealed that direct band gap is exhibited by Cs2InAgX6 (X = Cl, Br, I), which are found agreeing with the literature. Various optical parameters are calculated to evaluate all three double perovskites to unveil their potential applications in optical devices. In addition, BoltzTraP code is used to explore the thermoelectric properties within the temperature range 100–800 K. The studied double perovskites have been suggested as highly appropriate candidates for the fabrication of a variety of renewable energy devices.