Diffusion of Oxygen Atom Into Subsurface Layers of GexSi1-x/Si(001) Interface
DOI:
https://doi.org/10.15407/ujpe56.4.352Keywords:
-Abstract
Ab initio calculations have been carried out to verify a possibility for an oxygen atom to transit from the bridge bond between the addimer atoms and atoms in the second subsurface layer to the bond between atoms belonging to the second and third subsurface layers of the GexSi1–x/Si(001) interface in the cases where one to three oxygen atoms are adsorbed. Such a transition was found to be unfavorable in the case where pure, Si–Si, and mixed, Si–Ge, addimers are present at the GexSi1–x/Si(001) interface. If only pure Ge–Ge addimers are present at this interface, the diffusion of a single oxygen atom is possible, with the corresponding diffusion barrier being 2.09 eV. Pure Ge–Ge addimers at the GexSi1–x/Si(001) interface favor the oxygen diffusion into the bulk to a greater extent than pure Si–Si and mixed Si–Ge addimers do.
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