First‐Principles Calculation of Cs 2 AgIrX 6 (X = I/Br/Cl) Double perovskite and Multiscale Modelling of Cs 2
Chinmaya Kumar Pradhan, Srinivas Mattaparthi, Paramita Sarkar, Susanta Kumar Tripathy, Dipjyoti Das, Ashutosh SrivastavABSTRACT
Double perovskites have seen tremendous improvement as light‐harvesting material in terrestrial and space energy applications. This work primarily focuses on density functional theory study of Cs 2 AgIrX 6 (X = Cl/Br/I) double perovskites to explore their properties. The structural study confirms the octahedral factor of Cs 2 AgIrI 6 (∼0.37) is lower than the admissible range, which ensures the instability of perovskites. This study also shows the higher bandgap(∼2.131 eV) for Cs 2 AgIrCl 6 , which is quite higher for the active layer of solar cells. Conversely, Cs 2 AgIrBr 6 has shown a suitable direct bandgap, absorption coefficient, electron and hole effective mass of 1.57 eV, 8 × 10 5 cm −1 , 0.2430m 0 and 2.418m 0 , respectively for solar cells. Therefore, Cs 2 AgIrBr 6 has been identified as the active layer to model the ITO/WS 2 /Cs 2 AgIrBr 6 /Cu 2 O/Au double perovskite solar cell in SCAPS‐1D. The structure yielded power conversion efficiency, open‐circuit voltage, short‐circuit current density and fill factor of 24.7%, 1.25 V, 22.7 mA/cm 2 and 87.2%, respectively. Also, the impact of proton irradiation on the cell is analyzed for a better understanding of the fluence profile and its aptness in space using the SRIM software. Under AM 1.5G (terrestrial) and AM0 (space) illumination, the obtained PCEs are 31.91% and 29.23%, respectively. These findings highlight the crucial role of DPSCs in high‐altitudes, offering insights for advancing solar technologies.