Lead-Free Fluoride Perovskite AgCdF₃ for High-Efficiency Solar Cells: A Simulation-Guided Study

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Original abstract

Lead-free fluoride perovskites are proving to be promising absorbers for next-generation solar cells due to their superior stability and environmentally friendly composition. In this work, we investigate AgCdF₃ as an absorber for single-junction perovskite solar cells using SCAPS-1D simulations, building upon insights from density functional theory. The proposed device architecture, ITO/ZrS₂/AgCdF₃/NiO/Au, was systematically optimized by examining hole and electron transport layers (NiO and ZrS₂), absorber and transport layer thicknesses, bulk and interface defect densities, and operating temperature. AgCdF₃ exhibits an indirect bandgap of 1.106 eV, a stable cubic structure, and enhanced ductility, indicating excellent mechanical robustness. Optimization results reveal that NiO as HTL and ZrS₂ as ETL provide ideal band alignment, minimal interfacial recombination, and efficient charge extraction. The absorber thickness of ~700 nm maximized photon absorption while balancing recombination losses. Bulk defect densities must be maintained below 10¹⁵ cm⁻³ to preserve high device performance, while interface defects significantly influence open circuit voltage and fill factor. Under optimized conditions, the simulated device achieved Voc = 0.9081 V, Jsc = 41.316 mA/cm², FF = 87.28%, and a maximum power conversion efficiency of 32.75%, retaining 26.75% efficiency at 400 K, demonstrating remarkable thermal stability. These findings highlight AgCdF₃’s potential as a high-efficiency, thermally robust, and lead-free perovskite absorber, offering a viable pathway for environmentally sustainable and high-performance photovoltaic applications.

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