Threshold Displacement Energies in Lead Halide Perovskites from Ab Initio Molecular Dynamics Simulations

Predicting radiation damage to materials requires estimating the threshold displacement energy (Ed). We calculate Ed using ab initio molecular dynamics for the lead halide perovskites MAPbI3, FAPbI3, and CsPbI3. The Ed values that we obtain, which are considerably lower than those commonly assumed in the literature for several species, hold significant implications for predicting radiation damage to materials. We perform Monte Carlo simulations with the ab initio molecular dynamics (AIMD) obtained Ed and compare them to simulations using the default Ed. Our results show an increase in specific vacancies in halide perovskites that is not captured in simulations using the default Ed values. This suggests that the default Ed values may not accurately predict the radiation damage in these materials, potentially leading to underestimation of the damage. These results are discussed in the context of the radiation hardness of the materials and suggest that they get damaged when exposed to radiation, but they are resilient due to self-healing processes.