(45c) Prediction of Reaction Kinetics in Ald of Metal Oxides and Nitrides

We use density functional theory to investigate the chemical mechanisms and associated reaction kinetics for the atomic layer deposition of metal oxides and metal nitrides. We predict reaction kinetics for competing reactions that explain various experimental observations. Examples include the competition between reaction of water and ammonia with growing metal nitrides that leads to oxygen contamination. We also predict the competition between ligand exchange reactions and catalyzed hydrogen shuttle reactions to determine the source of N in the ALD of WN and TaN films using alkylamido precursors and ammonia.