Reactive MD simulation on the formation of amorphous sub-nano alumina layer*

In this study, we systematically performed the large-scale classical reactive molecular dynamics (MD) simulations of Atomic Layer Deposition (ALD) processes to model the formation of amorphous alumina sub-nanolayer water. The ALD process used water and (Trimethyl-Aluminum) TMA precursors deposited onto the surface of an aluminum wetting layer. We varied the sizes of the substrate and the concentrations of water/hydroxide precursors with a range of temperature to design the most favorable configurations for the subsequent TMA precursors to add onto. The role of crystallographic orientation of the Al wetting layer was also investigated and compared with the experimental findings.