Abstract: This study presents a numerical investigation and optimization of lead-free perovskite solar cells using SCAPS-1D simulation. The proposed device is composed of formamidinium tin iodide (FASnI3, absorptive layer), zirconium disulfide (ZrS2, electron transport material), gold (Au, the back contact), and Fluorine-doped tin oxide (SnO2:F, the front contact).The effects of varying the thickness, defect density, doping concentration, operating temperature, and back-contact work function on the photovoltaic performance were studied to determine the optimal device architecture with the highest power conversion efficiency (PCE). Results reveal that the initial performance of FASnI₃/ZrS₂ solar cells was as follows: open-circuit voltage (VOC) =0.99V, short-circuit current (JSC) = 20.7mA/cm2, Fill factor (FF) = 60.13%, and power conversion efficiency (PCE)=12.4%.After optimization, the performance of FASnI₃/ZrS₂ significantly improved, achieving a PCE of 23.3%, FF of 82.4%, and JSC of 30.2mA/cm².This remarkable improvement in these parameters is attributed to the increase in thickness and doping density of the FASnI₃ and ZrS₂ layers which lead to improved light absorption and charge generation. Additionally, the 5.3 eV work-function of the back contact was found to create a better energy level alignment with the FASnI₃ layer, which facilitates charge extraction. These findings offer valuable insights into the design of efficient, stable, and lead-free perovskite solar cells.
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