| Quantum Molecular Dynamics Simulations of the Ald of Hfo2 | ||
| Atashi Mukhopadhyay, Chemical Engineering, Stanford University, 380 Roth Way, Stanford, CA 94305-5025, Javier Fdez. Sanz, Physical Chemistry, Universidad de Sevilla, Sevilla, Spain and Charles B. Musgrave, Stanford University, Dept. of Chemical Engineering, Stanford, CA 94305-5025 We use Born-Oppenheimer Quantum Molecular Dynamics to investigate the reactions of the HfCl4 and H2O ALD precursors with growing HfO2 ALD films. We find various alternative pathways for surface reactions not previously identified. We also find that residual water on metal oxide surfaces from incomplete water purges can play a significant role in the nature of non-ideal ALD surface chemistry and use this insight to explain several experimental observations of the ALD of metal oxides using water as an oxygen source. Extended Abstract Status: Not Uploaded | ||