Kinetic Study of Tetrakis(Dimethylamido)Titanium and Titanium Tetrachloride Adsorption on a Silicon Surface in Atomic Layer Deposition: A DFT Calculation

The adsorption characteristics were studied at room temperature (RT) of tetrakis(dimethylamido)titanium (TDMAT) and titanium chloride (TiCl 4 ) on the Si(100)-2 × 1 surface in atomic layer deposition (ALD) of titanium dioxide (TiO 2 ). Density functional theory (DFT) with the B3LYP/6-31G(d,p) level...

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Bibliographic Details
Published in:Integrated ferroelectrics 2022-05, Vol.225 (1), p.93-103
Main Authors: Promjun, Tanabat, Rattana, Tanattha, Pungboon Pansila, P.
Format: Article
Language:English
Subjects:
Adsorption
Atomic layer deposition
Atomic layer epitaxy
Density functional theory
Hydrogen bonds
Mathematical analysis
Potential energy
Reaction mechanisms
Room temperature
Silicon
Surface chemistry
Surface reactions
TDMAT
thin film
TiO
Titanium
Titanium chlorides
Titanium dioxide
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Summary:The adsorption characteristics were studied at room temperature (RT) of tetrakis(dimethylamido)titanium (TDMAT) and titanium chloride (TiCl 4 ) on the Si(100)-2 × 1 surface in atomic layer deposition (ALD) of titanium dioxide (TiO 2 ). Density functional theory (DFT) with the B3LYP/6-31G(d,p) level through Gaussian 09 was used to calculate the adsorption characteristic and the mechanism of surface reaction. The potential energy profile was evaluated to investigate the reaction mechanisms. All the states in the adsorption step were found below the reactant level, indicating that the TDMAT molecule is adsorbed on the silicon surface spontaneously at RT. The reaction mechanisms were started by breaking of O-H bond, followed by breaking the Ti-N and Ti-O bonds, respectively. To clarify the reaction mechanism in the adsorption step, the transition state was divided into two sub-stages, namely the O-H break (TS1) and the Ti-N break (TS2). In addition, the initial adsorption of TiCl 4 on the hydroxylated silicon surface was calculated. The reaction mechanism and the energy profile of TDMAT and TiCl 4 were discussed.
ISSN:1058-4587
1607-8489
DOI:10.1080/10584587.2022.2054059