Performance Enhancement of an all-inorganic perovskite solar cell by using SCAPS and DFT extracted parameters of CuX (X = I, Cl, Br)

In this work, the improved efficiency of an all-inorganic perovskite solar cell (PSC) is anticipated by utilizing theoretical and computational quantum mechanical approaches, including first-principle density functional theory (DFT) and the solar cell capacitance simulator (SCAPS). In order to redesign and improve the performance of the device, the influence of thickness, energy bandgap, operating temperature, defect density and doping concentration of the perovskite layer; electron affinity of ETL; thickness and doping concentration of ETL and HTL, was investigated. For the electron affinity of 3.1 eV of ETL-ZnO; the perovskite layer's defect density of 1E+11 (1/cm3), bandgap of 2.25 eV and thickness of 2000 nm; ETL and HTL optimized thickness of 50 nm and 200 nm; and doping concentration of ETL, HTL and perovskite layer of 1E+19 (1/cm3) were found to generate the greatest performance from the PSC. In order to optimize the bandgap of CuX and further use it to improve the performance of the device, accurate optoelectronic properties of the structure HTL-CuX (X = I, Cl, and Br) were also derived using DFT. This paper details improved device performance to 25.93% with HTL-CuCl and optimized photovoltaic parameters. By maximizing the photovoltaic parameters, this discovery confirmed the photovoltaic potential of PSC and provided a trustworthy, established and reliable way to assess PSC performance by combining device modeling software with first principles DFT.