Hydrogen passivation of a substitutional sulfur defect in silicon

Abstract

Hydrogen passivation of a substitutional sulfur defect in silicon has been studied using the modified intermediate neglect of differential overlap molecular orbital method. We find that the sulfur center can be passivated using one or two hydrogen atoms. The calculations indicate that the most stable positions of the hydrogen atoms are between the sulfur and its silicon neighbors. The hydrogens bond to the nearest silicon atoms and only interact weakly with the sulfur. Thermochemistry considerations predict that a single hydrogen passivates the sulfur center, providing these centers are abundant in the silicon.