Stable structure and optical properties of fused silica with NBOHC-E＇ defect

First-principles method is used to simulate the stable structure and optical properties of a 96-atom fused silica.The preferable structure of NBOHC-E＇（non-bridging oxygen hole center（NBOHC） and E＇ center） pair defect is predicted to be located at 2.4 A^° for the Si-O bond length.The quasi-particle G...

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Published inChinese physics B Vol. 25; no. 8; pp. 312 - 316
Main Author 芦鹏飞 伍力源 杨阳 王唯正 张春芳 杨创华 苏锐 陈军
Format Journal Article
LanguageEnglish
Published 01.08.2016
Subjects
Absorption
Absorption spectra
Bonding
Defects
Fused silica
Mathematical analysis
Optical properties
Reproduction
光学吸收特性
光学性质
吸收光谱
熔融石英
稳定结构
第一原理方法
缺陷
计算
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ISSN1674-1056
2058-3834
1741-4199
DOI10.1088/1674-1056/25/8/086801

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Summary:First-principles method is used to simulate the stable structure and optical properties of a 96-atom fused silica.The preferable structure of NBOHC-E＇（non-bridging oxygen hole center（NBOHC） and E＇ center） pair defect is predicted to be located at 2.4 A^° for the Si-O bond length.The quasi-particle GOWO calculations are performed and an accurate band gap is obtained in order to calculate the optical absorption properties.With the stretching of the Sil-O1 bond,an obvious redshift can be observed in the absorption spectrum.In the case of NBOHC-E＇ pair,the p-orbital DOS of Si1 atom will shift to the conduction band.Two obvious absorption peaks can be observed in the absorption spectrum.The calculation reproduced the peak positions of the well-known optical absorption bands.
Bibliography:First-principles method is used to simulate the stable structure and optical properties of a 96-atom fused silica.The preferable structure of NBOHC-E＇（non-bridging oxygen hole center（NBOHC） and E＇ center） pair defect is predicted to be located at 2.4 A^° for the Si-O bond length.The quasi-particle GOWO calculations are performed and an accurate band gap is obtained in order to calculate the optical absorption properties.With the stretching of the Sil-O1 bond,an obvious redshift can be observed in the absorption spectrum.In the case of NBOHC-E＇ pair,the p-orbital DOS of Si1 atom will shift to the conduction band.Two obvious absorption peaks can be observed in the absorption spectrum.The calculation reproduced the peak positions of the well-known optical absorption bands.
Peng-Fei Lu, Li-Yuan Wu, Yang Yang, Wei-Zheng Wang, Chun-Fang Zhang, Chuang-Hua Yang, Rui Su, Jun Chen（ 1 State Key Laboratory of Information Photonics and Optical Communications, Ministry of Education, Beijing University of Posts and Telecommunications （BUTP）, Beijing 100876, China; 2 State Key Laboratory of Fanctional Materials for Informatics, Shanghai Institute of Microsystem and Information Technology, Chinese Academy of Sciences, Shanghai 200050, China; 3 Beijing Computational Science Research Center, Beijing 100084, China;4 School of Physics and Telecommanication Engineering, Shaanxi University of Technology, Hanzhong 723001, China; 5Institute of Applied Physics and Computational Mathematics, Beijing 100088, China）
11-5639/O4
fused silica, NBOHC-E＇ , electronic structure, optical properties
ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 23
ISSN:1674-1056
2058-3834
1741-4199
DOI:10.1088/1674-1056/25/8/086801