ABSTRACT In this study, the performance of BaZr(S 0.5 Se 0.5 ) 3 ‐based thin film solar cell with the configuration Au/BaZr(S 0.5 Se 0.5 ) 3 /ZnS/ZnO/ZnO:Al was numerically investigated using SCAPS‐1D simulation. The effects of BaZr(S 0.5 Se 0.5 ) 3 layer thickness, ZnS layer thickness, acceptor density, defect density, back contact work function, and operating temperature on the PV parameters were thoroughly analyzed. Increasing the BaZr(S 0.5 Se 0.5 ) 3 absorber thickness from 100 nm to 3 µm enhanced device performance, while saturation beyond 3 µm indicated the practical optimum. The ZnS layer exhibited the best performance at 20 nm, with thicker layers slightly reducing J sc due to increased transport resistance. Variation in the acceptor density from 10 12 to 10 18 cm −3 enhanced the parameters, while slightly decreasing J sc , reflecting stronger built‐in fields and enhanced charge separation. The cell performance remained stable for defect densities up to 10 14 cm −3 , but higher densities significantly degraded efficiency due to increased recombination. Optimizing the back contact work function revealed selenium (5.9 eV) as the most effective contact, yielding power conversion efficiency (PCE) = 24.49%, V oc = 1.2617 V, J sc = 21.81 mA/cm 2 , and FF = 88.98%. Temperature analysis indicated that 300 K provides the maximum performance, with higher temperatures leading to reduced V oc , J sc , and PCE. Comparison of initial and optimized JV and quantum efficiency curves demonstrated substantial improvements in both electrical and optical response. The results highlight that careful engineering of absorber and buffer layers, doping, defect control, and contact selection can substantially enhance the performance of chalcogenide–perovskite solar cells, offering a promising route for stable, lead‐free photovoltaics.
Ashfaq et al. (Thu,) studied this question.