Comparative Radiation Tolerance of Lead and Antimony based Perovskites under Proton Irradiation for Photovoltaic Applications

All-inorganic metal halide (IMH) perovskites have been the subject of intensive experimental and theoretical research in the recent past for their superior thermal and chemical stability, along with high radiation tolerance relative to their organic-inorganic counterparts. IMH perovskites’ high radiation tolerance and defect-resistance make them promising candidates for photovoltaic applications in high radiation environments, such as those of outer space.

Currently, among inorganic metal halide perovskites, caesium-lead halides such as CsPbI3 and CsPbBr3 see the widest use and research attention. Their main drawback is toxicity, stemming from the lead they contain. Hence, research is now being done into lead-substituted IMH perovskites, but lead is a key component that contributes to the radiation tolerance of IMH perovskites. In this study, we have employed molecular dynamics and Monte Carlo simulations to compare the radiation damage induced by H⁺ ions in lead-based and antimony-based (lead-substituted) perovskites, aiming to elucidate the differences in radiation tolerance between the two materials.

The results show that mid-energy protons (50-100 keV) produce the greatest displacement damage and directly impact absorber-critical depths. Iodine loss is the dominant structural degradation pathway in both materials. Although Cs3Sb2I9 demonstrates slightly less B-site displacement at low energies, both compositions exhibit high halide susceptibility, since iodine loss is the dominant pathway for structural degradation, indicating that halide stabilization is essential for improving the endurance of perovskite solar cells.