Atomic and electronic origins of a type- C defect on Si(001)
We present an extensive set of ab initio calculations for a type- C defect on Si(001). Various models belonging to subsurface defects are studied. A substitutional B in the second surface layer is predicted as a possible atomic origin of this defect. However, H and O coupled with second-layer vacancies and a substitutional C are not responsible for a type- C defect. We also discuss how the electronic structure of a type- C defect contributes to its specific scanning tunneling microscopy images.
Miyazaki
T
Electrotechnical Laboratory, 1-1-4 Umezono, Tsukuba 305-8568, Japan.
Uda
T
Terakura
K