| Abstract Scope |
Controlled introduction of defects in phosphorene using high-energy ion beams offers a promising route to design novel high performance materials for energy technologies. However, this promise remains far from being fully realized due to lack of fundamental understanding of the atomic-scale mechanisms underlying production, accumulation, and temporal evolution of defects during ion irradiation. Here, we employ combination of classical and ab initio molecular dynamics simulations to elucidate the effect of (a) energy, angle of incidence, and mass of noble gas ions on formation of various types of point/topological defects, (b) ion-fluence on structural damage, dynamical evolution of defects, and their relaxation mechanisms during subsequent annealing; as well as (c) reactivity of incoming ion-beams (e.g., halogens) on structural evolution. These findings provide new perspectives to use ion beams to precisely control the concentration and distribution of specific defect types in phosphorene for emerging applications in electronics, batteries, sensing, and neuromorphic computing. |