Targeted production of interstitial color centers in 2D materials: Machine-learning accelerated ion impact simulations

Color centers in 2D materials show promise for quantum technologies and are gaining rapid interest. Mainly, vacancies and substitutional clusters are considered, with interstitial defects being largely unexplored. By searching through the imp2D database, we identified stable interstitial defects with magnetic multiplet states. While the workflow applied here can be generalized to the full set of interstitial defects, we chose to characterize the Os interstitial in in detail, calculating its photoluminescence spectrum and zero field spitting – relevant quantities especially for quantum applications. As calculations for the Os interstitial yielded promising results, extensive ion impact simulations using machine-learning interatomic potentials were carried out. Our results not only highlight the importance of interstitial color centers in 2D materials for quantum technologies but also demonstrate possible fabrication routes and encourage their experimental realization using low-energy ion implantation.