Diffusion of oxygen atom in the topmost layer of the Si(1 0 0) surface: Structures and oxidation kinetics

The incorporations and migrations of the atomic oxygen in the topmost layer Si(1 0 0)- p(2 × 2) silicon surface, are investigated theoretically using density functional theory. We show that the diffusion is dependent on the starting and the final surrounding environment and does not simply consist i...

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Bibliographic Details
Published in:Surface science 2007-06, Vol.601 (11), p.2339-2343
Main Authors: Hemeryck, A., Richard, N., Estève, A., Djafari Rouhani, M.
Format: Article
Language:English
Subjects:
Chemical Sciences
Condensed Matter
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Condensed matter: structure, mechanical and thermal properties
Cross-disciplinary physics: materials science
rheology
Density functional calculations
Exact sciences and technology
Material chemistry
Materials Science
or physical chemistry
Oxidation
Physics
Semiconducting surfaces
Surface diffusion
Theoretical and
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Summary:The incorporations and migrations of the atomic oxygen in the topmost layer Si(1 0 0)- p(2 × 2) silicon surface, are investigated theoretically using density functional theory. We show that the diffusion is dependent on the starting and the final surrounding environment and does not simply consist in hops from one silicon–silicon bond to another. The activation energies range from 0.11 eV to 2.59 eV.
ISSN:0039-6028
1879-2758
DOI:10.1016/j.susc.2007.03.038