Study of structural and electronic properties of the silanone group as bulk defect in amorphous SiO2

X Chen and YW Wang and X Liu and XB Wang and YQ Zhao, JOURNAL OF NON- CRYSTALLINE SOLIDS, 414, 1-6 (2015).

DOI: 10.1016/j.jnoncrysol.2015.02.002

The paper studies the structural, thermo- and electronic properties of the silanone group (SG, oxygen double-bond) as bulk defect of amorphous SiO2 (a-SiO2), whose supercell consists of 108 atoms, and the molecular dynamics and first principle calculations are used. The results theoretically prove the existence and good thermo-stability of SG as bulk defect in a-SiO2. Besides, the electronic density of states (DOS) and orbital-resolved partial DOS (PDOS) are studied as well. The results show that new electronic state distribution in the band gap of a-SiO2 is found, as well as reduced width of the band gap, which are produced by the SG defect. (C) 2015 Elsevier B.V. All rights reserved.

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