Mario Borunda1,Rosty Martinez1,Ahmad Kirmani2,Ian Sellers3
Oklahoma State University1,National Renewable Energy Laboratory2,The University of Oklahoma3
Mario Borunda1,Rosty Martinez1,Ahmad Kirmani2,Ian Sellers3
Oklahoma State University1,National Renewable Energy Laboratory2,The University of Oklahoma3
<i>Ab initio </i>molecular dynamics (AIMD) simulations have been performed for different halide perovskites to investigate their response to low-energy radiation. The threshold displacement energy (E<sub>d</sub>) 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<sub>d</sub> 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 E<sub>d</sub> of the species in the halide perovskite. These efforts would allow for a better understanding of the radiation hardness of materials.