Initial Surface Reactions Mechanisms of Atomic Layer Deposition TiO_2 Using Ti(OCH_3)_4 and H_2O as Precursors

摘要

The initial surface reaction mechanisms of atomic layer deposition TiO_2 using Ti(OCH_3)_4 and H_2O as the precursors are investigated by density functional theory. The ALD process is divided into two half-reactions, i.e., Ti(OCH_3)_4 and H_2O half-reactions. The adsorption of Ti(OCH_3)_4 on OH/Si(100)-2×1 surface is exothermic. However, the overall reaction of Ti(OCH_3)_4 is endothermic. In addition, H_2O half-reactions are endothermic and thermodynamically unfavorable.