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- W2048702930 startingPage "5061" @default.
- W2048702930 abstract "We have analyzed the (100) Si-${mathrm{SiO}}_{2}$ interface based on the crystalline structural model proposed by Ourmazd et al. The quantum-mechanical modified intermediate neglect of differential overlap (MINDO/3) technique was employed to investigate the electronic properties and atomic configurations of the interface region with various oxide defects. We find that oxygen vacancies in the near-interface region may explain the existence of several silicon oxidation states which have been observed in core-level photoemission experiments. Our calculations indicate that the properties of the oxygen vacancies are a strong function of their locations. A positively charged vacancy in the first oxygen monolayer is predicted to be unstable against the formation of a neutral Si--Si bond at the vacancy along with the formation of a positively charged ${mathrm{P}}_{mathrm{b}}$-like defect in the silicon substrate. However, a positively charged vacancy in the second oxygen monolayer is predicted to behave very much like an ${mathrm{E}}_{1}^{ensuremath{'}}$ center in ensuremath{alpha}-quartz. The energy levels associated with these vacancies are predicted to lie close to the Si valence-band edge, probably within the valence band. The positive charge state might therefore be neutralized by tunneling from the Si valence band." @default.
- W2048702930 created "2016-06-24" @default.
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- W2048702930 date "1990-03-15" @default.
- W2048702930 modified "2023-09-27" @default.
- W2048702930 title "Theory of oxide defects near the Si-<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant=normal>SiO</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>interface" @default.
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- W2048702930 doi "https://doi.org/10.1103/physrevb.41.5061" @default.
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