A DFT study of the electronic structure, optical and thermoelectric properties of perovskite CsSnBr3 compound under strains effect: Photovoltaic applications

Abstract

Researchers are working on perovskites for photovoltaic applications due to their low cost and excellent power conversion efficiency. Our investigation has focused on analyzing the effects of hydrostatic strain on the structural, electronic, optical and thermoelectric properties of CsSnBr3. The calculated structural properties and enthalpy of formation imply that these structures are stable under different strain conditions. Our investigation shows that the CsSnBr3 compound is a direct semiconductor with an electronic band gap of 1.272[Formula: see text]eV, which can be tuned from 0.604[Formula: see text]eV to 1.823[Formula: see text]eV under different strain conditions. As the compressive strain increases, the light absorption spectrum of CsSnBr3 undergoes a red shift, causing a prolongation of the light absorption edge. The thermoelectric properties show that CsSnBr3 is a p-type semiconductor. Our findings indicate that the CsSnBr3 material is highly suitable for photovoltaic applications.