Mechanism of oxidation protection of the Si(001) surface by sub-monolayer Sr template
Abstract
We investigate theoretically the oxidation stability of the Si(001) (2 × 1) reconstructed surface passivated by Sr. Using density functional theory, we find that the Sr surface with ½ monolayer of Sr is protected against oxidation. The presence of Sr delays the oxidation of the surface dimer, and even when the dimer is oxidized, O does not react with the back-bond, preventing the unwanted vertical growth of SiO2. We also show that ¼ monolayer of Sr protects the Si surface in a different way. In the presence of ¼ monolayer of Sr, O atoms are attracted to the Sr-Si dimer complexes, thus preventing the formation of SiO2.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Aug 10, 2016
- Source ID
- 10.1063/1.4960575
Entities
People
- Alexander A Demkov
- Hosung Seo
- Kurt D. Fredrickson
Organizations
- Air Force Office of Scientific Research
- National Science Foundation
- National Science Foundation Office of the Director
- University of Texas at Austin