Insights into optoelectronic behaviors of novel double halide perovskites Cs2KInX6 (X = Br, Cl, I) for energy harvesting: First principal calculation

Abstract

One of the most important areas of materials science research is the creation of novel materials for energy conversion and storage. Computational simulations have become a potent tool for anticipating novel material characteristics and speeding up the discovery process in recent years. In this article, we present a computational investigation of the structural, electronic, and optical properties of double perovskites Cs2KInX6 (X = Br, Cl, and I), with a focus on their potential applications in energy conversion. The purpose of this work is to accomplish a comparative analysis of novel optoelectronic lead-free halide double perovskites. The Cs2KInX6 double perovskites compounds display direct semiconducting behavior with optical bandgap energies values of about 2.60, 3.60, and 1.67 eV for Cs2KInBr6, Cs2KInCl6, and Cs2KInI6, respectively. The results obtained underscore the remarkable characteristics of the studied compounds. Notably, a substantial absorption coefficient exceeding 106 cm−1 in the ultraviolet range and a notable absorption coefficient surpassing 105 cm−1 in the visible spectrum were observed. The obtained optoelectronic characteristics that have been indicate that Cs2KInX6 compounds hold great potential for usage in solar cell applications.