Study of the optoelectronic properties and the doping effect on different atoms of the CsSnBr3 supercell to absorb visible light: First-principles calculations

Abstract

Lead-free halide perovskites are prototype materials-based solar cells and many other devices optoelectronic, that have exhibited high power conversion efficiencies, high absorption, and the most important thing is environmentally friendly. This paper presents detailed ab initio calculations of the structural, electronic and optical properties of inorganic perovskite CsSnBr3 by using the density functional theory (DFT) and the time-dependent density functional theory (TDDFT). The main objective of this work is to investigate the effects of Mn doped on the optoelectronic properties of CsSnBr3 supercell such as we have substituted the Cs atoms (Cs1−xMnxSnBr3) and Sn atoms (CsSn1−xMnxBr3) respectively by Mn transition metal atoms. The results show that the incorporation of Mn metal in the studied compound improves significantly the optoelectronic properties such that the band gap of CsSnBr3 is 0.546 eV becomes 0.208 eV after doping. The case of the doped samples are the more suitable choice for optoelectronic devices due to the high dielectric constant and a small gap energy, which shows a low recombination rate, and consequently, improves the device performance especially in the visible energy range (1.65–3.26 eV).