Ab-initio study of hybrid perovskites Cs2AgGaCl6 for solar cells applications

Abstract

Double perovskites have garnered significant attention for use in renewable energy applications, particularly solar cells. The development of organic-inorganic hybrid halide perovskite solar cells has advanced rapidly over the last ten years. In this article, fundamental aspects of transport properties of Cs2AgGaCl6 have been illustrated using DFT-based simulation. Constantly is covered that the calculated lattice constant agreed with the available experimental data. With an indirect band gap, the electronic profile demonstrates a semiconducting nature. Reporting bandgap of 1.20 eV for Cs2AgGaCl6. This bandgap remains suitable for solar cell semiconductors. The computed values of effective masses reveal that effective masses of holes are greater than those of electrons. Further various optical parameters have also been examined. The absorption of light in the visible and ultraviolet spectrums is guaranteed by the absorption bands 2.7–4.2 eV and 3.5–4.5 eV. We believe that such insights offer a new starting point and a framework for future research. So, knowledge and drive gained from these studies will stimulate more theoretical investigation into novel perovskite-based materials with novel applications.