Computational analysis of mixed cation mixed halide-based perovskite solar cell using SCAPS-1D software

Standard MAPbI₃ (MAPI) perovskite suffers from stability and toxicity problems. In this numerical simulation study using SCAPS-1D software, we propose a hybrid perovskite (MA_1- FA Pb_1- Sr I₃) to reduce these effects; thus, the influence of the mixture of formamidinium (NH₂CHNH $$ (FA⁺)), strontium (Sr), methylammonium (CH₃NH $$ (MA⁺)) and lead (Pb) on the electrical parameters of a hybrid perovskite-based solar cell is studied. This simulation was performed through modeling the perovskite absorber band gap depending on x and y proportions. This mixture leads to increase the crystallinity or stability by decreasing MA⁺ proportion by FA⁺, while the toxicity is reduced by decreasing Pb²⁺ proportion by Sr²⁺. We show that the substitution of 90% MA and 15% Pb (MA_0.1FA_0.9Pb_0.85Sr_0.15I₃) to the standard MAPI radically changes the electrical parameters of the material and the performance of the solar cell. A maximum efficiency of 29% ( $$ mA/cm², $$ V, $$ %) is obtained in this simulation of the hybrid perovskite-based solar cell. These results are obtained after optimizing the hybrid perovskite band gap (Eg = 1.60 eV), layer thicknesses (0.400 μm for hybrid perovskite, 0.250 μm for TiO₂ ETL, and 0.150 μm for Cu₂O HTL), absorber bulk defect density (10¹³ cm^-3), and perovskite/TiO₂ interface defects density (10¹² cm^-2). Our results show that the composition of MA, FA, Pb, and Sr in the MA_1- FA Pb_1- Sr_yI₃ hybrid perovskite may be a way to obtain new perovskites with interesting physical properties for application in solar cells.