Band gap engineering in lead free halide cubic perovskites GaGeX3 (X = Cl, Br, and I) based on first-principles calculations

Abstract

Lead-free inorganic Ge-based perovskites GaGeX₃ (X = Cl, Br, and I) are promising candidates for solar cell applications due to their structural, mechanical, electrical, and optical properties. In this work, we performed density functional theory (DFT) calculations using the CASTEP module to investigate these properties in detail. We found that the lattice parameters and cell volumes increase with the size of the halogen atoms, and that all the compounds are stable and ductile. GaGeBr₃ has the highest ductility, machinability, and lowest hardness, while GaGeCl₃ has the highest anisotropy. The band gap values, calculated using the GGA-PBE and HSE06 functionals, show a direct band gap at the R–R point, ranging from 0.779 eV and 1.632 eV for GaGeCl₃ to 0.330 eV and 1.140 eV for GaGeI₃. The optical properties, such as absorption coefficient, conductivity, reflectivity, refractive index, extinction coefficient, and dielectric function, are also computed and discussed. We observed that the optical properties improve with the redshift of the band gap as Cl is replaced by Br and I. GaGeI₃ has the highest dielectric constant, indicating the lowest recombination rate of electron–hole pairs. Our results suggest that GaGeX₃ (X = Cl, Br, and I) can be used as effective and non-toxic materials for multijunction solar cells and other semiconductor devices.