SCAPS-1D Device Simulation of Highly Efficient Perovskite Solar Cells Using Diverse Charge Transport Layers

In this study, the theoretical modelling of perovskite solar cells (PSCs) aimed at achieving high performance is explored using the SCAPS-1D simulator. Various materials, including TiO2, PCBM, ZnO, SnO2, Zn(O,S), Spiro-MeOTAD, PEDOT:PSS, NiO, CuO, Cu2O, CuSCN, and CuSbS2, with a wide range of band offset values were studied as charge transport layers (CTLs) for PSCs. The impact of band offset at the CTL/absorber interface on the performance of PSCs was examined. The objective is to identify charge transport layers that facilitate stable device operation using abundant and cost-effective materials that can be prepared through simple methods. Additionally, a systematic variation of device parameters is performed to optimize the efficiency of the PSCs. The influence of different metal contacts, including Ag, Cu, Fe, C, and Au, on solar cell performance is also examined. Among the investigated CTLs, the highest power conversion efficiency (PCE) of 30.20% is achieved with the HTL PEDOT:PSS, followed by approximately 28% PCE with Spiro-MeOTAD, CuSCN, and Cu2O. PSCs utilizing electron transport layers (ETLs) of TiO2, PCBM, SnO2, Zn(O,S), and ZnO, along with HTL Spiro-MeOTAD, demonstrate comparable device performance, with a PCE of around 28%. By combining these optimized HTLs and ETLs, 35 different PSC configurations are obtained, out of which 25 exhibit a PCE greater than 26%. PSCs with HTLs of NiO and CuSbS2 display a smaller drop in PCE at higher operating temperatures compared to other PSCs, suggesting their superior temperature stability. [GRAPHICS]