Phys. Rev. Lett. 89, 285505 (2002) [4 pages]Structure, Properties, and Dynamics of Oxygen Vacancies in Amorphous SiO2See Also: Erratum Received 1 May 2002; published 30 December 2002 Oxygen vacancies in SiO2 have long been regarded as bistable, forming a Si-Si dimer when neutral and a puckered configuration when positively charged. We report first-principles calculations of O vacancies in amorphous SiO2 supercells that unveil significantly more complex behavior. We find that the vast majority of O vacancies do not pucker after capture of a hole, but are shallow traps. The remaining vacancies exhibit two distinct types of puckering. Upon capturing an electron, one type forms a metastable dipole, while the other collapses to a dimer. A statistical distribution of O vacancies is obtained, and the implications for charge transport and trapping in SiO2 are discussed. © 2002 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.89.285505
DOI:
10.1103/PhysRevLett.89.285505
PACS:
61.72.Ji, 61.72.Bb, 61.80.Az
See AlsoErratum: Zhong-Yi Lu, C. J. Nicklaw, D. M. Fleetwood, R. D. Schrimpf, and S. T. Pantelides, Erratum: Structure, Properties, and Dynamics of Oxygen Vacancies in Amorphous SiO2 [Phys. Rev. Lett. 89, 285505 (2002)], Phys. Rev. Lett. 91, 039901 (2003). |
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