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Atomic layer deposition (ALD) is a powerful deposition technique for constructing uniform, conformal, and ultrathin films in microelectronics, photovoltaics, catalysis, energy storage, and conversion. The possible pathways for silicon dioxide (SiO 2 ) ALD using silicon tetrachloride (SiCl 4 ) and water (H 2 O) without a catalyst have been investigated by means of density functional theory calculations. The results show that the SiCl 4  half-reaction is a rate-determining step of SiO 2  ALD. It may proceed through a stepwise pathway, first forming a Si-O bond and then breaking Si-Cl/O-H bonds and forming a H-Cl bond. The H 2 O half-reaction may undergo hydrolysis and condensation processes, which are similar to conventional SiO 2  chemical vapor deposition (CVD). In the H 2 O half-reaction, there are massive H 2 O molecules adsorbed on the surface, which can result in H 2 O-assisted hydrolysis of the Cl-terminated surface and accelerate the H 2 O half-reaction. These findings may be used to improve methods for the preparation of SiO 2  ALD and H 2 O-based ALD of other oxides, such as Al 2 O 3 , TiO 2 , ZrO 2 , and HfO 2 .

Stepwise mechanism and H2O-assisted hydrolysis in atomic layer deposition of SiO2 without a catalyst