The effect of metal substitution in CsSnI3 perovskites with enhanced optoelectronic and photovoltaic properties

Abstract

Non-toxic lead-free halide metal perovskites have gained significant interest in photovoltaic and optoelectronic device applications. In this manuscript, we have studied the structural, electronic, mechanical, and optical properties of eco-friendly cubic CsSn_1−xCu_xI₃, (x = 0, 0.125, 0.25, 0.5, 1) perovskites applying first-principles pseudopotential-based density functional theory (DFT). Cu-doped CsSnI₃ has a large impact on the band gap energy viz. the transition of direct band gap towards the indirect band gap. The mechanical properties demonstrate that the pristine and Cu-doped CsSnI₃ samples are mechanically stable and their ductility is enhanced by Cu doping. The mechanical stability and ductility favors the suitability of pure and Cu-doped samples in the thin film industry. The absorption edge of Cu-doped CsSnI₃ moves towards the lower energy region in comparison with their pure form. In addition, the high dielectric constant, high optical absorption, and high optical conductivity of Cu-doped CsSnI₃ materials suggests that the studied materials have a broad range of applications in optoelectronic devices, especially solar cells. A combined analysis of the structural, electronic, mechanical and optical properties suggests that CsSn_1−xCu_xI₃, (x = 0, 0.125, 0.25, 0.5, 1) samples are a suitable candidate for photovoltaic as well as optoelectronic device applications.