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Phys Rev Lett. 2002 Dec 31;89(28 Pt 1):285505. Epub 2002 Dec 30.

Structure, properties, and dynamics of oxygen vacancies in amorphous SiO2.

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Department of Physics and Astronomy, Vanderbilt University, Nashville, Tennessee 37235, USA.

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  • Phys Rev Lett. 2003 Jul 18;91(3):039901.


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.

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