Molecular dynamics simulation of the Al₂O₃film structure during atomic layer deposition

Abstract

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 Al 2 O 3 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 Al 2 O 3 films at the atomic scale. The simulations are able to reproduce some important properties and growth mechanisms of Al 2 O 3 ALD films, and hence provide a bridge between atomic-level information and experimental measurements. Information about the evolution of the microscopic structures of the Al 2 O 3 films is generated, and the influence of operation parameters on the Al 2 O 3 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.

Investigating atomic layer deposition characteristics in multi-outlet viscous flow reactors through reactor scale simulations

“…Based on our literature review, most ALD simulations were performed on large Knudsen numbers in feature scales [16][17][18][19][20][21][22][23] while reactor scale simulations are rarely investigated. Ho et al [24] investigated the ALD of Al 2 O 3 from trimethylaluminum (TMA) and ozone for different substrate temperatures through both experiments and reactor scale simulations.…”

Atomistic kinetic Monte Carlo study of atomic layer deposition derived from density functional theory

“…Another approach is to perform all‐atom molecular dynamics (MD) simulations using an empirical interatomic potential. This technique has been used to model the growth of Al 2 O 3 from Al(CH 3 ) 3 and H 2 O . Experimental results show that ALD using this system is possible at low temperatures and, therefore, a relatively low activation energy for the gaseous by‐product methane is expected.…”

New development of atomic layer deposition: processes, methods and applications

“…Atomic layer deposition is effective in addressing such situations. Hu et al [110] used MD to study and predict the influence of the initial surface composition and process temperature on the roughness of the surface, the growth rate and growth mode of the film deposition. Timo and Kari [111] in the study of the atomic layer deposition of alumina by TMA-H 2 O-process, they used MD simulation to study the water reaction mechanism with alumina to obtain more insight on the surface mechanisms and energetics which according to them is essential in the design and optimization of the ALD process.…”