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

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.

Automated summary

This study systematically investigates the RbSnI3 (RSI) perovskite material using density functional theory (DFT) and finds its multifunctional properties, exhibiting both metallic and semiconducting behavior under different exchange potentials. The thermoelectric properties of RSI, including the Seebeck coefficient, conductivities, power factor, and figure of merit (ZT), have been studied over a temperature range of 0-1200 K, and RSI shows potential in thermoelectric applications with a ZT value of 0.77. The study also explores RSI's thermodynamic parameters under pressure and temperature, and its optical properties, suggesting potential applications in device manufacturing, photovoltaics, UV absorbers, and energy generation.