Chemisorption of silicon tetrachloride on silicon nitride: a density functional theory study.

We studied the chemisorption of silicon tetrachloride (SiCl) on the NH/NH-terminated silicon nitride slab model using density functional theory (DFT) for atomic layer deposition (ALD) of silicon nitride. Initially, two reaction pathways were compared, forming HCl or NHCl as a byproduct. The NHCl complex formation was more exothermic than the HCl formation, with an activation energy of 0.

Selective etching mechanism of silicon oxide against silicon by hydrogen fluoride: a density functional theory study.

Selective etching of silicon oxide (SiO) against silicon (Si) using anhydrous hydrogen fluoride (HF) vapor has been used for semiconductor device fabrication. We studied the underlying mechanism of the selective etching by density functional theory (DFT) calculation. We constructed surface slab models of SiO or Si with different degrees of fluorination and simulated the four steps of fluorination.