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

Abstract

Standard MAPbI3 (MAPI) perovskite suffers from stability and toxicity problems. In this numerical simulation study using SCAPS-1D software, we propose a hybrid perovskite (MA1−xFAxPb1−ySryI3) to reduce these effects; thus, the influence of the mixture of formamidinium (NH2CHNH2+ (FA+)), strontium (Sr), methylammonium (CH3NH2+ (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 (MA0.1FA0.9Pb0.85Sr0.15I3) to the standard MAPI radically changes the electrical parameters of the material and the performance of the solar cell. A maximum efficiency of 29% (Jsc=24.2 mA/cm2, Voc=1.37 V, FF=87.49%) 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 MA1−xFAxPb1−ySryI3 hybrid perovskite may be a way to obtain new perovskites with interesting physical properties for application in solar cells.