Abstract
Based on first-principles calculations, we studied the generation behavior of centers at interfaces, especially for centers, under oxidation of Si(100) surfaces. centers were found to be formed through successive O bridge-bond formation in oxidation processes. centers are generated first after center generation, but both types of center can exist simultaneously at the same interface. The atomic and electronic structures of centers agree with both the theoretically and the experimentally approved hyperfine structures, and the energy levels of gap states at centers correspond well with the experimental observations.
- Received 14 October 2005
DOI:https://doi.org/10.1103/PhysRevB.73.073302
©2006 American Physical Society