Computational investigations of optoelectronic and thermoelectric properties of Cs2AuSbX6 (X = Cl, Br, I) double perovskites for energy harvesting devices

In this study, we present an empirical investigation into the characteristics of halide double perovskites Cs2AuSbX6 (X = Cl, Br, I) with an emphasis on structural, mechanical, and optoelectronic, along with thermal electricity capabilities. The assessment of thermal and structural durability involves the measurement of the enthalpy of manufacturing & the tolerance ratio. Replacing chlorine (Cl) with bromine (Br) and iodine (I) at the same location in the structure resulted in a surge in the lattice characteristic and a decrease in the bulk elasticity. The calculation of the modulus for elasticity using coefficients of elasticity demonstrated their flexible characteristics. The examination of the electrical band structure revealed that it possesses an indirect band gap characteristic. The applicability of many characteristics, such as the constant of dielectric, extinction coefficients, reflectivity, electronic conductivity, heat conductivity, as well as Seebeck coefficient, is emphasized for photovoltaic and thermal gadgets.