Roughness simulation for thin films prepared by atomic layer deposition

Molecular dynamics simulation of the Al2O3film structure during atomic layer deposition

“…Unfortunately, as with many physical and chemical processes, the overall ALD growth is too complex to be fully modelled by using precise electronic structure calculations, and hence we need simulation methods that can extend the time and length scales accessible in our simulations. Along this line, the ALD growth dynamics have been simulated previously using lattice kinetic Monte Carlo (LKMC) simulations [15,16] and continuous analytical models [17,18]. However, all of these models are based on approximations of the bulk geometries of the thin films, and hence sacrifice important atomic-level information, such as critical information about the interface structure.…”