Abstract
We have investigated the following surface reactions theoretically, in order to elucidate the mechanism of the initial step of TiN chemical vapor deposition (CVD) on amorphous SiO 2 surfaces using TiCl 4 and NH 3 as material gases: (i) adsorption of TiCl 4 and NH 3 onto the SiO 2 surface; (ii) surface reactions of the Langmuir–Hinshelwood mechanism and the Eley–Rideal mechanism between the adsorbates produced by TiCl 4 and NH 3; and (iii) reactions of TiCl 4 and NH 3 with surface OH groups of SiO 2. The energetics of these surface reactions were calculated by using the BLYP density functional theory (DFT) with cluster models of amorphous SiO 2 surfaces.
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