Initial Surface Reactions Mechanisms of Atomic Layer Deposition TiO<sub>2</sub><sub> </sub> on H/Si(100)-2×1 Surface

Abstract

The initial surface reaction mechanisms of atomic layer deposition TiO2 on H/Si (100 )-2×1 surface using Ti (OCH3)4 and H2O as precursors are investigated by density functional theory. The ALD process is divided into two half-reactions, i.e., Ti (OCH3)4 and H2O half-reactions. The adsorption energy of Ti (OCH3)4 on H/Si (100)2×1 surface is only-2.4 kJ/mol. The overall reaction of Ti (OCH3)4 is exothermic, which indicates that Ti (OCH3)4 half-reactions are favorable on thermodynamic. Howerver, H2O half-reactions are endothermic and thermodynamically unfavorable.