Performance optimization of Cs 2 PtBr 6 -based perovskite solar cells through ETL and HTL engineering: a SCAPS-1D simulation study

Abstract This research provides a comprehensive numerical analysis of Cs 2 PtBr 6 -based perovskite solar cells (PSCs) utilizing the SCAPS-1D simulator to assess the influence of different charge transport layers (CTLs) on device performance. We looked at four ETLs (CdZnS, WS 2 , ZnO, and SnS 2 ) and four HTLs (MoO 3 , CuSCN, NiO, and Spiro-OMeTAD) to find the best way to set up the interface. Among all HTLs, MoO 3 was the best hole transport material for the absorber, with a maximum efficiency of 23.10% initially because of its deep work function, clear optical range, and chemical stability. Among all optimized structures, FTO/CdZnS/Cs 2 PtBr 6 /MoO 3 /Au showed better charge extraction, balanced carrier mobility, and less recombination at the interface and generated the best performance, achieving a PCE of 32.57%, a V OC of 1.13 V, a J SC of 33.17 mA cm −2 , and an FF of 86.45%. These results show that choosing the right ETL and HTL materials can greatly improve the performance and stability of lead-free Cs 2 PtBr 6 perovskite solar cells. This is a promising step toward making photovoltaic devices that are both efficient and good for the environment.