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Stable structure and optical properties of fused silica with NBOHC-E’defect
YANG Yang 1 #,LU Pengfei 1 *,WU Liyuan 1,SU Rui 2
1.State Key Laboratory of Information Photonics and Optical Communications, Beijing University of Posts and Telecommunications, Beijing 100876
2.Beijing Computational Science Research Center, Beijing 100084
*Correspondence author
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Funding: the National Basic Research Program of China(973) （No.2014CB643900）, the National Natural Science Foundation of China Grant （No.61440061）
Opened online:30 September 2015
Accepted by: none
Citation: YANG Yang,LU Pengfei,WU Liyuan.Stable structure and optical properties of fused silica with NBOHC-E’defect[OL]. [30 September 2015] http://en.paper.edu.cn/en_releasepaper/content/4656192
 
 
First-principles methods are used to simulate stable structure and optical properties of a 96-atom fused silica. The preferable structure of NBOHC-E’ (the non-bridging oxygen hole center with a three coordinate Si atom) pair defect is predicted to locate at 2.4 Å for the Si-O bond length. The quasi-particle G0W0 calculations are performed and an accurate bandgap can be obtained in order to calculate the optical absorption properties. In the case of NBOHC-E’ pair, two obvious absorption peaks can be observed in the absorption spectrum. The calculation reproduced the peak positions of the well-known optical absorption bands.
Keywords:Optics; First-principles calculation; NBOHC-E’; Preferable structure; Optical properties
 
 
 

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