First-principles investigation of oxygen-excess defects in amorphous silica
Source abstract
Abstract
Using ab initio calculations, we investigate the interactions among neutral excess oxygen atoms and amorphous silica (a-SiO2), along with hole trapping on neutral excess-oxygen defects. The calculations demonstrate that the interaction of excess oxygen with the a-SiO2 network results in two distinct defect structures referred to as the oxygen bridge-bonded (OBB) and peroxy linkage configurations. The OBB configuration may relax to a lower-energy structure after trapping a hole, representing a potential relaxation channel to the peroxy radical (POR) defect. The calculated hyperfine parameters are in excellent agreement with POR defect experiments and show that the oxygen atoms trapping the unpaired spin are bound to only one silicon atom. This implies that the OBB configuration is the major precursor of POR defects.
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Research context
OpenAlex topics: Glass properties and applications · Luminescence Properties of Advanced Materials · Semiconductor materials and devices
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
College of Electronic Information and Optical Engineering, Nankai University 1 , Tianjin 300071, China
Microsystems and Terahertz Research Center, China Academy of Engineering Physics 2 , Chengdu 610200, P.R. China
Institute of Electronic Engineering, China Academy of Engineering Physics 3 , Mianyang 621999, P.R. China
Municipal Key Laboratory of Photo-electronic Thin Film Devices and Technology, Nankai University 4 , Tianjin 300071, China
Funding
CAEP Microsystem and THz Science and Technology Foundation · National Basic Research Program of China · Science Challenge Project · National Natural Science Foundation of China
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