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

Predicting radiation damage to materials requires estimating the threshold displacement energy (E_d). We calculated E_d using <i>ab initio</i> molecular dynamics for halide perovskites. The E_d values we have obtained, which are considerably lower than those commonly assumed in the literature for several species, hold significant implications for predicting radiation damage to materials. We performed Monte Carlo simulations with the AIMD-obtained E_d and compared them to those obtained using the default E_d. Our results show an increase in specific vacancies in halide perovskites that were not captured in simulations using the default E_dvalues. This suggests that the default E_dvalues may not accurately predict the radiation damage in these materials.