Simulation of Perovskite Solar Cell with BaZr(S0.6Se0.4)3–Based Absorber Using SCAPS–1D

The increasing impact of global warming is predominantly driven by the extensive use of fossil fuels, which release significant amounts of greenhouse gases into the atmosphere. This has led to a critical need for alternative, sustainable energy sources that can mitigate environmental impacts. Photovoltaic technology has emerged as a promising solution by harnessing renewable energy from the sun, providing a clean and inexhaustible power source. Perovskite solar cells (PSCs) are a class of hybrid organic–inorganic solar cells that have recently attracted significant scientific attention due to their low cost, relatively high efficiency, low–temperature processing routes, and longer carrier lifetimes. These characteristics make them a viable alternative to traditional fossil fuels, reducing the carbon footprint and contributing to the fight against global warming. In this study, the SCAPS–1D numerical simulator was used in the computational analysis of a PSC device with the configuration FTO/ETL/BaZr(S0.6Se0.4)3/HTL/Ir. Different hole transport layer (HTL) and electron transport layer (ETL) material were proposed and tested. The HTL materials included copper (I) oxide (Cu2O), 2,2′,7,7′–Tetrakis(N,N–di–p–methoxyphenylamine)9,9′–spirobifluorene (spiro–OMETAD), and poly(3–hexylthiophene) (P3HT), while the ETLs included cadmium suphide (CdS), zinc oxide (ZnO), and [6,6]–phenyl–C61–butyric acid methyl ester (PCBM). Finally, BaZr(S0.6Se0.4)3 was proposed as an absorber, and a fluorine–doped tin oxide glass substrate (FTO) was proposed as an anode. The metal back contact used was iridium. Photovoltaic parameters such as short circuit density (Isc), open circuit voltage (Voc), fill factor (FF), and power conversion efficiency (PCE) were used to evaluate the performance of the device. The initial simulated primary device with the configuration FTO/CdS/BaZr(S0.6Se0.4)3/spiro–OMETAD/Ir gave a PCE of 5.75%. Upon testing different HTL materials, the best HTL was found to be Cu2O, and the PCE improved to 9.91%. Thereafter, different ETLs were also inserted and tested, and the best ETL was established to be ZnO, with a PCE of 10.10%. Ultimately an optimized device with a configuration of FTO/ZnO/BaZr(S0.6Se0.4)3/Cu2O/Ir was achieved. The other photovoltaic parameters for the optimized device were as follows: FF = 31.93%, Jsc = 14.51 mA cm−2, and Voc = 2.18 V. The results of this study will promote the use of environmentally benign BaZr(S0.6Se0.4)3–based absorber materials in PSCs for improved performance and commercialization.