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 in | Chinese physics B Vol. 25; no. 8; pp. 312 - 316 |
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| Main Author | |
| Format | Journal Article |
| Language | English |
| Published |
01.08.2016
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| Subjects | |
| Online Access | Get full text |
| ISSN | 1674-1056 2058-3834 1741-4199 |
| DOI | 10.1088/1674-1056/25/8/086801 |
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| Abstract | 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. |
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| AbstractList | 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 Aa for the Si-O bond length. The quasi-particle G0W0 calculations are performed and an accurate band gap is obtained in order to calculate the optical absorption properties. With the stretching of the Si1-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. 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. |
| Author | 芦鹏飞 伍力源 杨阳 王唯正 张春芳 杨创华 苏锐 陈军 |
| AuthorAffiliation | State Key Laboratory of Information Photonics and Optical Communications, Ministry of Education, Beijing University of Posts and Telecommunications （BUTP）, Beijing 100876, China State Key Laboratory of Functional Materials for Informatics, Shanghai Institute of Microsystem and Information Technology, Chinese Academy of Sciences, Shanghai 200050, China Beijing Computational Science Research Center, Beijing 100084, China School of Physics and Telecommunication Engineering, Shaanxi University of Technology, Hanzhong 723001, China Institute of Applied Physics and Computational Mathematics, Beijing 100088, China |
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| CitedBy_id | crossref_primary_10_1088_1674_1056_ab671d crossref_primary_10_1088_2053_1591_ab8746 crossref_primary_10_1016_j_jnoncrysol_2022_121799 crossref_primary_10_1016_j_infrared_2017_07_014 crossref_primary_10_1016_j_jcat_2019_07_006 crossref_primary_10_1016_j_nimb_2021_06_014 crossref_primary_10_1016_j_ijleo_2017_02_053 crossref_primary_10_1016_j_vacuum_2024_113881 crossref_primary_10_1088_0256_307X_37_10_106101 |
| Cites_doi | 10.1063/1.1446203 10.1016/0022-3093(94)90684-X 10.1063/1.1423664 10.1364/OE.21.012204 10.1364/OE.20.011561 10.1016/S0022-3093(00)00374-4 10.1021/jo0503409 10.1006/jcph.1995.1039 10.1103/PhysRevB.49.14251 10.1103/PhysRevLett.91.206401 10.1103/PhysRevB.70.075203 10.1103/PhysRevLett.87.195504 10.1103/PhysRevLett.99.136801 10.1364/OE.19.016390 10.1016/S0038-1098(02)00118-7 10.1063/1.1559139 10.1103/PhysRevLett.90.186404 10.1103/PhysRevLett.70.3588 10.1103/RevModPhys.74.601 10.1103/PhysRevLett.77.3865 10.1103/PhysRevB.78.094201 10.1016/j.jnoncrysol.2004.08.221 10.1063/1.1448173 10.1107/S0021889869006868 10.1103/PhysRevB.47.558 10.1016/j.jnoncrysol.2006.10.028 |
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| Notes | 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 |
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| References_xml | – ident: 32 doi: 10.1063/1.1446203 – start-page: 217 year: 1993 ident: 28 publication-title: Amorphous Inorganic Materials and Glasses – ident: 5 doi: 10.1016/0022-3093(94)90684-X – ident: 11 doi: 10.1063/1.1423664 – ident: 1 doi: 10.1364/OE.21.012204 – ident: 2 doi: 10.1364/OE.20.011561 – ident: 10 doi: 10.1016/S0022-3093(00)00374-4 – ident: 29 doi: 10.1021/jo0503409 – ident: 22 doi: 10.1006/jcph.1995.1039 – volume: 113 start-page: 22 year: 2000 ident: 17 publication-title: J. Chem. Phys. – volume: 24 issn: 1674-1056 year: 2015 ident: 15 publication-title: Chin. Phys. – ident: 25 doi: 10.1103/PhysRevB.49.14251 – ident: 31 doi: 10.1103/PhysRevLett.91.206401 – ident: 7 doi: 10.1103/PhysRevB.70.075203 – ident: 19 doi: 10.1103/PhysRevLett.87.195504 – ident: 27 doi: 10.1103/PhysRevLett.99.136801 – ident: 33 doi: 10.1364/OE.19.016390 – ident: 8 doi: 10.1016/S0038-1098(02)00118-7 – ident: 18 doi: 10.1063/1.1559139 – ident: 12 doi: 10.1103/PhysRevLett.90.186404 – ident: 13 doi: 10.1103/PhysRevLett.70.3588 – ident: 21 doi: 10.1103/RevModPhys.74.601 – ident: 26 doi: 10.1103/PhysRevLett.77.3865 – ident: 9 doi: 10.1103/PhysRevB.78.094201 – volume: 22 issn: 1674-1056 year: 2013 ident: 16 publication-title: Chin. Phys. – ident: 20 doi: 10.1103/PhysRevB.70.075203 – ident: 14 doi: 10.1016/j.jnoncrysol.2004.08.221 – ident: 3 doi: 10.1063/1.1448173 – volume: 61 issn: 0372-736X year: 2012 ident: 6 publication-title: Acta Phys. Sin. – year: 2013 ident: 34 – ident: 23 doi: 10.1107/S0021889869006868 – ident: 24 doi: 10.1103/PhysRevB.47.558 – ident: 4 doi: 10.1016/j.jnoncrysol.2006.10.028 – start-page: 73 year: 2000 ident: 30 publication-title: Science and Technology |
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| Snippet | First-principles method is used to simulate the stable structure and optical properties of a 96-atom fused silica.The preferable structure of... 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'... |
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| SubjectTerms | 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 |
| Title | Stable structure and optical properties of fused silica with NBOHC-E＇ defect |
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