Theory of H − in SiO 2

We present an ab initio molecular orbital study of H in SiO 2 with special emphasis on H −. We have calculated equilibrium geometries, vibrational spectra, binding energies and electrical levels. For the electrical levels, we have included long-range polarization effects in three approximations. We...

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Bibliographic Details
Published inJournal of non-crystalline solids Vol. 289; no. 1; pp. 42 - 52
Main Authors Edwards, Arthur H., Shedd, W.M., Pugh, R.D.
Format Journal Article
LanguageEnglish
Published Elsevier B.V 2001
Subjects
H180
A095
S160
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Summary:We present an ab initio molecular orbital study of H in SiO 2 with special emphasis on H −. We have calculated equilibrium geometries, vibrational spectra, binding energies and electrical levels. For the electrical levels, we have included long-range polarization effects in three approximations. We compare our results to those of Yokozawa and Miyamoto and others. We find that H 0 is unstable in SiO 2. However, we find that, rather than disproportionate, it prefers to dimerize. We also predict that H 0 is a deep electron trap. Finally, we find that long-range polarization effects are crucially important for obtaining even qualitatively correct values for electrical levels.
ISSN:0022-3093
1873-4812
DOI:10.1016/S0022-3093(01)00649-4