A theoretical study on the surface reaction of tetrakis(dimethylamino)titanium on titanium oxide.
Phys Chem Chem Phys
; 25(33): 22250-22257, 2023 Aug 23.
Article
em En
| MEDLINE
| ID: mdl-37577845
ABSTRACT
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.
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1
Coleções:
01-internacional
Base de dados:
MEDLINE
Tipo de estudo:
Prognostic_studies
Idioma:
En
Revista:
Phys Chem Chem Phys
Ano de publicação:
2023
Tipo de documento:
Article