Non-adiabatic Electron-ion Dynamics in Ion-irradiated Two-Dimensional Materials

Andre Schleife, University of Illinois at Urbana-Champaign

Usage Details

Although two-dimensional materials have a variety of remarkable properties and potential applications, their response to standard ion beam techniques for materials imaging and processing is poorly understood. We propose a comprehensive and detailed study of the non-adiabatic electron-ion dynamics occurring in graphene and hexagonal boron nitride irradiated by protons, alpha particles, and highly charged xenon ions. We will develop and apply an accurate method for computing orbital-resolved charge transfer for heavy projectiles, providing unprecedented insight into the mechanisms and dynamics of the interaction between an energetic ion and the target material. Combined with results from prior Blue Waters allocations, this work will systematically characterize the dependence of charge transfer, energy transfer, and secondary electron emission on projectile species, charge, and velocity for several target materials. To perform these simulations, we will employ Qbox/Qb@ll, a highly parallel implementation of Ehrenfest molecular dynamics and time-dependent density functional theory that is suitable for accurate modeling of thousands of electrons evolving over thousands of time steps.