Role of Nonplasma Oxidizing Agent on the Reaction Step in Atomic Layer Deposition of Titanium Oxide Thin Films.

ABSTRACT: Atomic layer deposition (ALD) is a key technique for fabricating high-quality metal oxide thin films via sequential surface reactions between precursors and oxidizing agents. In the thermal (nonplasma) ALD process for TiO₂ thin films, Titanium-(IV) chloride (TiCl₄), Titanium-(IV) isopropoxide (TTIP), and Tetrakis-(dimethylamido)-titanium-(IV) (TDMAT) are among the most widely used precursors, while H₂O and H₂O₂ serve as the primary oxidizing agents. This study carried out a theoretical investigation of the oxidation step in ALD-TiO₂, focusing on the reaction mechanisms and energetics using density functional theory (DFT). The simulations revealed that H₂O oxidizes the surface via O-H bond dissociation, whereas H

SUBMITTER: Pansila PP 

PROVIDER: S-EPMC12750235 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature