Boosting the effectiveness of a cutting-edge Ca3NCl3 perovskite solar cell by fine-tuning the hole transport layer

•The efficiency of solar cells was evaluated by studying the impact of seven different hole transport layers (HTLs) in the Ag/FTO/ETL/Ca3NCl3/HTL/Ni structure.•The absorber, ETL, and HTL layers were adjusted in terms of thickness, acceptor density, donor density, and defect density.•The solar cell achieved its highest power conversion efficiency (PCE) of 28.13 %, with a VOC of 1.36 V, a JSC of 22.89 mA/cm2, and a fill factor (FF) of 90.36 % using the Ag/FTO/SnS2/Ca3NCl3/MoO3/Ni structure.•This setup offers significant advantages for the assessment of future solar cell technologies. Ca3NCl3 has unique electrical and optical properties and shows great potential as an absorber for solar cells, offering a promising solution for enhancing efficiency and reducing costs. To determine the best device layout, this study uses a device combination of Ag/FTO/ETL/Ca3NCl3/HTL/Ni, including seven HTLs and one ETL with the SCAPS-1D simulator. To improve device configuration, consider variables including thickness, temperature, doping density, defect density, and series and shunt resistance. After optimizing device parameters, the Ag/FTO/SnS2/Ca3NCl3/MoO3/Ni device outperformed the other 6-HTLs (Cu2O, CuI, CuSCN, NiO, CuSbS2, and P3HT) based devices with a power conversion efficiency (PCE) of 28.13 %, an open circuit current (VOC) of 1.36 V, a short circuit current density (JSC) of 22.892 mA/cm2, and a fill factor (FF) of 90.36 %. This proposed solar cell has exceptional performance compared to conventional thin-film solar cells, highlighting Ca3NCl3 as an appealing solution for solar energy systems while reducing toxicity issues.