Deep insights into the optoelectronic properties of AgCdF-based perovskite solar cell using the combination of DFT and SCAPS-1D simulation.

The main focus of this research is to explore the properties and photovoltaic application of AgCdF, and hence, initially, the CASTEP software was used in this study to assess the structural, optical, mechanical, and electrical characteristics of the AgCdF perovskite absorber layer within the context of the density functional theory (DFT) method. AgCdF resulting from the structural research is confirmed to be chemically and thermodynamically stable by the estimated tolerance factor and formation enthalpy. According to the band structure analysis, AgCdF is an indirect band gap semiconductor with a band gap of 1.