Study of structural and electronic properties of the silanone group as bulk defect in amorphous SiO2
Source abstract
Abstract
Abstract 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.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Glass properties and applications · Nonlinear Optical Materials Research · Nonlinear Optical Materials Studies
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (24)
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