Fullerene-C and PCBM as interlayers in regular and inverted lead-free PSCs using CHNHSnI: an analysis of device performance and defect density dependence by SCAPS-1D.

One of the challenges hindering the commercialization of perovskite solar cells (PSCs) is the presence of toxic metals such as lead in their composition. Simulation studies using SCAPS-1D have already been conducted on lead-free PSCs to find optimized solar cell parameters, having tin as the primary candidate for replacing lead in perovskites. Here, we used fullerene-C and its derivative PCBM as interlayers in a lead-free tin-based PSC between the ETL (ZnO) and the perovskite MASI in both regular and inverted configurations of PSCs using SCAPS-1D software. To the best of our knowledge, this is the first simulation study reporting the impact of using fullerene-C and PCBM as interlayers in lead-free PSCs. The defect density () of the perovskite material is varied, allowing us to observe its influence on the power conversion efficiency (PCE). Using an value of 10 cm without the interlayer, the PCE was 6.90% and 3.72% for regular and inverted devices. Using PCBM as an interlayer improves the efficiency of both simulated PSCs, achieving a maximum PCE of 8.11% and 5.26% for the regular and inverted configurations, respectively. Decreasing the from 10 cm to 10 cm caused a significant increase in efficiency, reaching 13.38% (n-i-p) and 10.00% (p-i-n). Finally, using the optimized parameters and an ideal value (10 cm), both PSCs achieved a PCE close to 30%.