Initial Surface Reactions Mechanisms of Atomic Layer Deposition TiO<sub>2</sub><sub> </sub>Using Ti(OCH<sub>3</sub>)<sub>4</sub> and H<sub>2</sub>O as Precursors

Abstract

The initial surface reaction mechanisms of atomic layer depositionTiO2using Ti (OCH3)4and H2O as the precursors are investigated by density functional theory. The ALD process is divided into two half-reactions, i.e., Ti (OCH3)4and H2O half-reactions. The adsorption of Ti (OCH3)4on OH/Si (100)2×1 surface is exothermic. However, the overall reaction of Ti (OCH3)4is endothermic. In addition, H2O half-reactions are endothermic and thermodynamically unfavorable.