Optoelectronic, thermoelectric and 3D-Elastic properties of lead-free inorganic perovskites CsInZrX6 (I, Cl and Br) for optoelectronic and thermoelectric applications

Abstract Halide perovskite materials have recently gained worldwide attention since they offer a new cost-effective way to generate renewable and green energy. In the current work, the structural, electrical, elastic, optical and thermoelectric properties of new perovskites CsInZrX 6 (I, Cl and Br) were explored by density-functional theory (DFT). The results indicated that the computed lattice parameters agree really well with the current experimental and theoretical results. Moreover, the band structure profile strongly suggests that the compounds exhibit a semiconducting nature with a direct band gap. The analysis of their optical properties reveals that the perovskites possess a low reflectivity (below 23%) and a high optical absorption coefficient (10 6 cm −1 ). This is also supported by the evaluation of their calculated elastic constants and their related parameters in cubic structure which show that these compounds are brittle, mechanically stable and possess covalent bonds. On the other hand, in addition to exhibiting outstanding optoelectronic and mechanical characteristics, CsInZrCl 6 also possesses dynamical stability, making it a promising candidate for application in various optoelectronic devices except for solar cells due to its relatively large bandgap. Furthermore, the BoltzTraP software was used to compute the materials’ thermoelectric properties, with the computed values of the figure of merit (ZT) for CsInZrBr 6, CsInZrCl 6 and CsInZrI 6 being 0.76, 0.73 and 0.725, respectively. This is also a strong indication that these materials are potential for thermoelectric applications.