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Controlled production of defects in hexagonal boron nitride (h-BN) through ion irradiation has recently been demonstrated to be an effective tool for adding new functionalities to this material, such as single-photon generation, and for developing optical quantum applications. Using analytical potential molecular dynamics, we study the mechanisms of vacancy creation in single- and multi-layer h-BN under low- and high-fluence ion irradiation. Our results quantify the densities of defects produced by noble gas ions in a wide range of ion energies and elucidate the types and distribution of defects in the target. The simulation data can directly be used to guide the experiment aimed at the creation of defects of particular types in h-BN targets for single-photon emission, spin-selective optical transitions and other applications by using beams of energetic ions.

Atomistic Simulations of Defect Production in Monolayer and Bulk Hexagonal Boron Nitride under Low- and High-Fluence Ion Irradiation