Selecting Ion Beam Energy for Defect Engineering in h -BN and Graphene

Abstract Computational guidance for selective defect engineering in hexagonal boron nitride (h-BN) and graphene by ion implantation is essential for the development of single-atom catalysts, single-photon emitters, and quantum sensors based on these two-dimensional materials. We use spin-polarized ab initio molecular dynamics simulations to predict the minimum energy of ion irradiation leading to atom ejection from h-BN and graphene. The study spans 64 elements of the Periodic Table from He to Hg, excluding lanthanides, and it investigates the irradiation conditions for direct single-step implantation. We show that in the low ion energy regime (tens of electronvolts), the implantation outcome is determined by chemical interactions between an incident ion and the target atom in a monolayer. Our results are aimed at guiding experiments on the controlled generation of vacancies and dopant centers in h-BN and graphene by choosing an appropriate ion for irradiation and tuning its kinetic energy.