First principle studies on properties of silicon-vacancy related defects in amorphous silica
Source abstract
Abstract
The non-bridging oxygen hole center (NBOHC) can decrease the transmission efficiency of the amorphous silica ( α -Si O 2 ) material. In radiation environments, the NBOHC can be produced by both the electronic ( S e ) and the nuclear ( S n ) energy loss processes of the radiations. The S e -related formation channels of NBOHC have been well characterized. The S n can produce isolated silicon vacancies within α -Si O 2 by knocking out silicon atoms. With first principle calculations, this work investigates the characteristics of the silicon-vacancy defective α -Si O 2 cells, including atomic configuration, electronic density of state and optical absorption coefficient. The stable states of the silicon vacancy defects suggest a direct and an indirect S n -related formation channels for NBOHC. The silicon vacancy has two stable configurations, i.e., the case I contains two NBOHC along with a peroxy linkage (POL), and the case II has two POL. Thereafter, the S e can promote the transition from POL to NBOHC.
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Research context
OpenAlex topics: Glass properties and applications · Nuclear materials and radiation effects · Luminescence Properties of Advanced Materials
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
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