Probing high-efficiency Cs0.05(FA0.77MA0.23)0.95Pb(I0.77Br0.23)3-based perovskite solar cells through first principles computations and SCAPS-1D simulation

This study presents a high-efficiency perovskite solar cell structure, incorporating a Cs_0.05(FA_0.77MA_0.23)₀.₉₅Pb(I_0.77Br_0.23)₃ as absorber, PCBM as the electron transport layer (ETL), and CuSbS₂ as the hole transport layer (HTL). First-principles calculations were conducted to explore the electronic and optical properties of these materials, revealing a high absorption coefficient of approximately 10⁵ cm^-1, making the perovskite an excellent absorber. The SCAPS-1D simulation tool was employed to evaluate the photovoltaic performance of the ITO/PCBM/mixed perovskite/CuSbS₂/Ag device. Various factors such as different HTLs and ETLs, absorber thickness, ETL and HTL thickness, defect concentration, temperature, and resistance were analyzed to optimize device performance. The results demonstrate that the optimized configuration achieves an outstanding power conversion efficiency of 28.01%, with an open-circuit voltage of 1.12 V, a short-circuit current density of 29.84 mA cm^-2, and a fill factor of 83.78%. Notably, the study found that HTL thickness variations have a more dominant impact on efficiency than perovskite thickness, emphasizing the importance of transport layer engineering. The findings offer a promising pathway for further research on material optimization, stability enhancement, and large-scale fabrication, paving the way for the next generation of perovskite solar technologies.