Insights into the impact of Mn-doped inorganic CsPbBr3 perovskite on electronic structures and magnetism for photovoltaic application

Lead halide perovskite has been proven to be an attractive candidate for good application prospects in photoelectric cells such as solar cell devices. Modification of CsPbBr3 perovskite by doping with the transition metal Mn has turned into a progressively essential effort owing to the necessity to control fundamental properties and improve luminescence and structural stability of materials. Here, we carried out first-principle computations to explore the structural, electronic, and optical behavior of CsPbBr3 and Mn-doped CsPbBr3 perovskite on the basis of generalized gradient approximation functional within the framework of density-functional theory (DFT) including the spin-orbit coupling and using DFT-1/2 methods. Our results reveal that the inorganic CsPbBr3 has become a ferromagnetic material by introducing Mn, displaying a large magnetic moment of 4.995 mB. It is found that doping the perovskite with Mn exhibits substantial modification in electronic structures, leading to reduced bandgaps as well as the high carrier effective masses. Furthermore, the optical property analysis reveals that a redshift phenomenon was observed from absorption coefficient spectra, which is owing to the Mn doping into CsPbBr3. Besides, we extend our calculation to compute the electronic transport properties by combining the first-principle method with non-equilibrium Green's function theory. Our findings reveal that the spin down I-V curves of Mn-doped CsPbBr3 exhibit a negative differential resistive feature owing to the spin-resolved transmission in the voltage interval. Moreover, the investigated system shows an interesting spin filtration efficiency around 80%. These outcomes may be conducted by experimenters for an attentive design of Mn-doped inorganic CsPbBr3 toward improving photovoltaic performances. (C) 2021 Elsevier Ltd. All rights reserved.