Molecular dynamics simulation of the Al2O3film structure during atomic layer deposition

Based on an understanding of atomic layer deposition (ALD) from prior experimental and computational results, all-atom molecular dynamics (MD) simulations are used to model the Al2O3 film structure and composition during ALD processing. By separating the large time-scale surface reactions from the small time-scale structural relaxation, we have focused on the growth dynamics of amorphous Al2O3 films at the atomic scale. The simulations are able to reproduce some important properties and growth mechanisms of Al2O3 ALD films, and hence provide a bridge between atomic-level information and experimental measurements. Information about the evolution of the microscopic structures of the Al2O3 films is generated, and the influence of operation parameters on the Al2O3 ALD process. The simulations predict a strong influence of the initial surface composition and process temperature on the surface roughness, growth rate and growth mode of the deposited films.