A theoretical study on the surface reaction of tetrakis(dimethylamino)titanium on titanium oxide

被引：3

作者：

Kim, Hye-Lee ^{[1
,2
]}

Hidayat, Romel ^{[1
,2
]}

Khumaini, Khabib ^{[2
,3
]}

Lee, Won-Jun ^{[1
,2
]}

机构：

[1] Sejong Univ, Metorgan Cpds Mat Res Ctr, Seoul 05006, South Korea

[2] Sejong Univ, Dept Nanotechnol & Adv Mat Engn, Seoul 05006, South Korea

[3] Univ Pertamina, Dept Chem, Jakarta 12220, Indonesia

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2023年 / 25卷 / 33期

基金：

新加坡国家研究基金会;

关键词：

ATOMIC LAYER DEPOSITION; THIN-FILMS; TIO2; PHOTOCATALYSIS; SPECTROSCOPY;

D O I：

10.1039/d3cp02009f

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Tetrakis(dimethylamino)-titanium (TDMAT, Ti(NMe2)(4)) has been used for the low-temperature atomic layer deposition (ALD) process of titanium oxide (TiO2) films. In this study, the chemisorption of TDMAT on a titanium oxide surface using a slab model was simulated by density functional theory (DFT) calculation. We calculated the activation energy for the chemisorption and predicted the final chemisorbed species. A TiO2 slab model was constructed with the optimized number of -OH surface groups. Three serial ligand exchange reactions between a TDMAT molecule and the TiO2 slab were exothermic with low activation energies of 0.16-0.46 eV, which can explain the low processing temperatures of the ALD TiO2 processes. Our DFT calculation showed that three NMe2 ligands of TDMAT would be released and the surface species of -TiNMe2 would be formed, which is in good agreement with the experimental observation in the literature.

引用

页码：22250 / 22257

页数：8

共 56 条

[1] Quantum-Dot-Sensitized TiO2 Inverse Opals for Photoelectrochemical Hydrogen Generation [J].