This study aims to computationally investigate the role of WS2 as an electron transport layer (ETL) and CuI as a hole transport layer (HTL) in optimizing the performance of perovskite solar cells (PSCs). The novelty lies in systematic optimization of band gaps, layer thicknesses, and temperatures to achieve enhanced performance metrics, utilizing the unique properties of WS2 and CuI, which are less explored compared to conventional materials like TiO_2 and Spiro-OMeTAD. The optimized PSC configuration achieves a power conversion efficiency (PCE) of 20.71% with a fill factor (FF) of 71.80%, an open-circuit voltage (Voc) of 0.8469 V, and short-circuit current density (Jsc) of 34.06894 mA/cm^2... More >