Atomistic Simulations of Carbon Implantation into hBN for Creating Color Centers

Carbon-related luminescent defects in hexagonal boron nitride (hBN) have the potential to revolutionize sensors and single-photon sources at the atomic scale; however, creating and identifying these defects remain challenging. In this work, we employ analytical potential molecular dynamics (APMD) in conjunction with ab initio molecular dynamics (AIMD) simulations to optimize the ion implantation parameters for creating carbon-related defects in hBN. First, AIMD simulations are conducted to simulate the implantation of low-energy carbon ions into monolayer hBN. Subsequently, APMD simulations based on two types of classic potentials are compared with the results from AIMD simulations, allowing us to determine suitable atomistic potentials. Finally, we predict that carbon atoms can be introduced into monolayer hBN with a 30% probability when the ion energy varies from 40 to 80 eV. Moreover, carbon ion bombardment at 40° can significantly improve the yield of carbon-related color centers. These results can directly guide the generation of vacancy and carbon-related color centers in hBN and even hBN nanotubes for single-photon sources and quantum sensing, and the simulated methods would provide a pathway to understand the formation of carbon-related defects to identify the possible atomic structures.