Ab initio molecular dynamics calculations of threshold displacement energies in halide perovskites

Ab initio molecular dynamics (AIMD) simulations have been performed for different halide perovskites to investigate their response to low-energy radiation. The threshold displacement energy (E_d) is the minimum amount of transferred kinetic energy to an atom so that it generates a stable defect in the lattice of a particular material. The E_d is a critical physical parameter for simulating non-ionizing radiation damage in materials, the primary degrader of optoelectronic properties under radiation environments. AIMD allows us to probe atoms in different lattice directions and establish the threshold E_d of the species in the halide perovskite. These efforts would allow for a better understanding of the radiation hardness of materials.