| Prediction of Reaction Kinetics in Ald of Metal Oxides and Nitrides | ||
| Ye Xu, Dept. of Materials Science and Engineering, Stanford University, 380 Roth Way, Stanford, CA 94305-5025, Atashi Mukhopadhyay, Chemical Engineering, Stanford University, 380 Roth Way, Stanford, CA 94305-5025 and Charles B. Musgrave, Stanford University, Dept. of Chemical Engineering, Stanford, CA 94305-5025 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. Extended Abstract Status: Not Uploaded | ||