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

Standard MAPbI(3) (MAPI) perovskite suffers from stability and toxicity problems. In this numerical simulation study using SCAPS-1D software, we propose a hybrid perovskite (MA(1−x)FA(x)Pb(1−y)Sr(y)I(3)) to reduce these effects; thus, the influence of the mixture of formamidinium (NH(2)CHNH [Formula: see text] (FA(+))), strontium (Sr), methylammonium (CH(3)NH [Formula: see text] (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 Pb(2+) proportion by Sr(2+). We show that the substitution of 90% MA and 15% Pb (MA(0.1)FA(0.9)Pb(0.85)Sr(0.15)I(3)) to the standard MAPI radically changes the electrical parameters of the material and the performance of the solar cell. A maximum efficiency of 29% ([Formula: see text] mA/cm(2), [Formula: see text] V, [Formula: see text] %) 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 TiO(2) ETL, and 0.150 μm for Cu(2)O HTL), absorber bulk defect density (10(13) cm(−3)), and perovskite/TiO(2) interface defects density (10(12) cm(−2)). Our results show that the composition of MA, FA, Pb, and Sr in the MA(1−x)FA(x)Pb(1−y)Sr(y)I(3) hybrid perovskite may be a way to obtain new perovskites with interesting physical properties for application in solar cells.