Atomic-scale simulation of ALD chemistry

Published papers on atomic-scale simulation of the atomic layer deposition (ALD) process are reviewed. The main topic is reaction mechanism, considering the elementary steps of precursor adsorption, ligand elimination and film densification, as well as reactions with substrates (particularly Si and SiO2) and CVD-like decomposition at the surface. Density functional theory is the first principles method generally applied to these mechanistic questions. The most popular subject for modelling is the ALD of oxides and nitrides, particularly the high-k dielectrics HfO2, ZrO2 and Al2O3, due to their importance in semiconductor processing.