A DFT study of structural, electronic, optical, thermal and mechanical properties of cubic perovskite KGeX3 (X = Cl, Br) compound for solar cell applications

Abstract

This study examined the structural, electronic, optical, mechanical, and thermal properties of K-based halide perovskites KGeX3 (X = Cl, Br). All the calculations have been carried out using the DFT-based CASTEP simulation package with an ultra-soft pseudo-potential plane wave and PBE-GGA technique. Both the studied perovskite compounds are stable in terms of mechanical and thermal stability. The calculated electronic properties indicate that both materials have a semiconducting behavior with a direct band gap. The band gap value is 0.92 and 0.62 eV for KGeCl3 and KGeBr3, respectively. The analysis of the electronic properties reveals a notable reduction in the bandgap as chlorine (Cl) is substituted with bromine (Br), decreasing from 0.92 to 0.52 eV. The results of our calculations are in good agreement with the previously reported research. The optical properties analysis reveals that both materials demonstrate high absorption and minimal reflection within the visible spectrum. The determined values for Poisson’s and Pugh’s ratios suggest that studied materials demonstrate a ductile behavior. The obtained values of Debye temperature are 265.25 and 191.62 K for KGeCl3 and KGeBr3, respectively. Based on their appropriate direct band gap and high absorption coefficient, these materials are considered promising candidates for photovoltaic applications, and are proposed as ideal potential materials for solar cells applications.