Deep insights into the optoelectronic properties of AgCdF3-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 AgCdF₃, and hence, initially, the CASTEP software was used in this study to assess the structural, optical, mechanical, and electrical characteristics of the AgCdF₃ perovskite absorber layer within the context of the density functional theory (DFT) method. AgCdF₃ 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, AgCdF₃ is an indirect band gap semiconductor with a band gap of 1.106 eV, where the electrons of Cd-4d and F-2s dominate the band edges of this semiconductor. Analysis of mechanical properties revealed that the AgCdF₃ cubic perovskite has a stable structure and enhanced ductility, indicating superior machinability. After completing the DFT analysis, a one-dimensional solar cell capacitance simulator 1D (SCAPS-1D) was used with three popular electron transport layers (ETLs), including ZnO, PCBM, and C₆₀, to examine the photovoltaic (PV) performance of various AgCdF₃-based solar cell heterostructures. Based on simulation findings, the device design with ITO/ZnO/AgCdF₃/CuI/Au showed the highest photoconversion efficiency compared to the other configurations. A detailed analysis was conducted for the aforementioned configurations to determine the impact of variations in the absorber and ETL thickness on PV performance. Moreover, the effects of the three designs were assessed in terms of function, generation and recombination rate, capacitance, operating temperature, series and shunt resistance, and Mott-Schottky. Thus, this comprehensive simulation with validation results demonstrated the true potential of AgCdF₃ absorber with appropriate ETLs such as ZnO, PCBM, and C₆₀; on the other hand, the CuI as hole transport layer (HTL), paving the way for promising studies to develop high-efficiency AgCdF₃ PSCs for the photovoltaic industry.