Investigation for structural and electronic properties of Mn-doped perovskite at different doping concentrations

In the past decade, all-inorganic lead halide perovskites have emerged as a prominent material in optoelectronic field, garnering extensive attention and research. Due to their excellent tunability, many researchers have attempted to enhance the optoelectronic and stability properties of perovskite materials through doping methods. Our study investigates the structural and electronic properties of Mn-doped CsPbBr3, focusing on the systematic variation introduced by different doping concentrations. The results indicate that as Mn doping content increases, the volume of doped structure tends to decrease gradually, meanwhile the crystals become unstable by degrees. We also discovered that the introduction of Mn has a spin-polarized effect on electronic structure, which introduces new band edge and varies the band gap values. In order to clearly describe the mechanism of Mn doping in CsPbBr3, a model has been proposed for revealing how Mn doping alters the electronic structure by an indirect way, aiming to provide valuable information for the photoelectric tunability of perovskite materials.