Studies on Optoelectronic and Transport Properties of XSnBr₃ (X = Rb/Cs): A DFT Insight

Abstract

Modern manufacturing is aiming for products that are readily available, environmentally sustainable, and energy efficient. This paper delves into the exploration of compounds meeting these criteria. Specifically, we investigate the structural, elastic, optoelectronic, and transport properties of XSnBr3 (X = Rb/Cs) compounds utilizing the full-potential linearized augmented plane wave program (FP LAPW), a component of Wien2K software. Structural optimization is carried out through the generalized gradient approximation (GGA) approach, yielding lattice constants consistent with preceding numerical and experimental studies. The explored XSnBr3 (X = Rb/Cs) materials exhibit ductility and mechanical stability. Notably, XSnBr3 (X = Rb/Cs) displays a direct bandgap, signifying its semiconducting nature. The bandgap values, as determined by the modified Becke–Johnson (mBJ) approach, stand at 2.07 eV for X = Rb and 2.14 eV for XSnBr3 (X = Rb/Cs). Furthermore, utilizing the BoltzTraP software’s transport feature, we investigate thermoelectric properties. Remarkably, XSnBr3 (X = Rb/Cs) demonstrates impressive figures of merit (ZT) at room temperature, implying its potential to serve as a material for highly efficient thermoelectric devices. This research holds promise for contributing to the development of environmentally friendly and energy-efficient technologies.

Keywords

• density functional theory (DFT)
• perovskites
• Poisson ratio
• optical properties
• thermoelectric