Electron knock-on damage in hexagonal boron nitride monolayers

We combine first-principles molecular-dynamics simulations with high-resolution transmission electron microscopy experiments to draw a detailed microscopic picture of irradiation effects in hexagonal boron nitride (h-BN) monolayers. We determine the displacement threshold energies for boron and nitrogen atoms in h-BN, which differ significantly from the tight-binding estimates found in the literature and remove ambiguity from the interpretation of the experimental results. We further develop a kinetic Monte Carlo model which allows to extend the simulations to macroscopic time scales and make a direct comparison between theory and experiments. Our results provide a comprehensive picture of the response of h-BN nanostructures to electron irradiation.