Mechanism for the enhanced diffusion of charged oxygen ions in SiO2

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Based on real-space multigrid electronic structure calculations, we find that a double Si-O-Si bridge structure is the lowest energy configuration of interstitial oxygen ions (O- and O2-) in SiO2. where two additional Si-O bonds are formed with almost no interaction between the interstitial and host O atoms, while the peroxy linkage is the most stable structure for neutral interstitial O. We propose a diffusion mechanism of interstitial O ions generated from molecular O-2 under UV radiation, and find extremely low energy barriers of 0.11-0.27 eV for migration in the form of the double-bridge structure, in good agreement with enhanced oxidation experiments.
Publisher
AMERICAN PHYSICAL SOC
Issue Date
2001-02
Language
English
Article Type
Article
Keywords

ATOMIC OXYGEN; OXIDATION; SILICON; ENERGIES; GLASSES; PLASMA

Citation

PHYSICAL REVIEW LETTERS, v.86, no.9, pp.1793 - 1796

ISSN
0031-9007
DOI
10.1103/PhysRevLett.86.1793
URI
http://hdl.handle.net/10203/84389
Appears in Collection
PH-Journal Papers(저널논문)
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