Electronic, thermodynamical and thermoelectric performances of RbSnI3 halide perovskite for photovoltaic cell and UV absorber applications

Abstract

Thermoelectric materials are the best materials for energy conservation and its use in technological applications. In this context, the novel materials with multifunctional properties are constantly in demand. The perovskites are the best fit, with astounding multifunctional properties and applications in various areas. A methodical investigation of RbSnI3 (RSI) perovskite using density functional theory (DFT) under various exchange potentials (XCs) is reported. It exhibits metallic and semiconducting behavior in different XCs. The thermoelectric quantities such as Seebeck coefficient, conductivities, power factor, and figure of merit (ZT) under temperature, ranging from 0 to 1200 K, have been accounted. Interestingly, RSI exhibits ZT value of 0.77, which qualifies its application in thermoelectricity. Further, RSI has been investigated for various thermodynamic parameters under pressure, ranging from 0 to 50 GPa and temperature, ranging from 0 to 1200 K. RSI is found mechanically stable as well. The interaction of light with the material in terms of optical properties is reported. RSI exhibit good absorption in UV range. Consequently, RSI shows its potential applications in device manufacturing, photovoltaics, UV absorbers and energy generation.