Molecular dynamics simulations of Ar ⁺ bombardment of Si with comparison to experiment

The authors present molecular dynamics (MD) simulations of energetic Ar ⁺ ions (20-200 eV) interacting with initially crystalline silicon, with quantitative comparison to experiment. Ar ⁺ bombardment creates a damaged or amorphous region at the surface, which reaches a steady-state thickness that is a function of the impacting ion energy. Real-time spectroscopic ellipsometry data of the same phenomenon match the MD simulation well, as do analogous SRIM simulations. They define positional order parameters that detect a sharp interface between the amorphous and crystalline regions. They discuss the formation of this interesting feature in the simulation, and show that it provides insight into some assumptions made in the analysis of experimental data obtained by interface-sensitive surface spectroscopy techniques.