Structural and Optical Properties of α-Quartz Cluster with Oxygen-Deficiency Centers
The structural and optical properties of α-quartz cluster with oxygen-deficiency centers (ODCs) defects have been investigated based on the density functional theory (DFT). For cluster models with ODC(I) defect, with the increasing of cluster size and shape, the equilibrium length of Si-Si bond decr...
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| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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Wiley
2018-01-01
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| Series: | Advances in Condensed Matter Physics |
| Online Access: | http://dx.doi.org/10.1155/2018/2564803 |
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| _version_ | 1850162085576572928 |
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| author | Yin Li Xi Chen Chuanghua Yang Liyuan Wu Ru Zhang |
| author_facet | Yin Li Xi Chen Chuanghua Yang Liyuan Wu Ru Zhang |
| author_sort | Yin Li |
| collection | DOAJ |
| description | The structural and optical properties of α-quartz cluster with oxygen-deficiency centers (ODCs) defects have been investigated based on the density functional theory (DFT). For cluster models with ODC(I) defect, with the increasing of cluster size and shape, the equilibrium length of Si-Si bond decreases. The excitation peaks of cluster models with ODC(I) defect are from 6.87 eV to 7.39 eV, while the excitation peaks of cluster models with ODC(II) defect are from 5.20 eV to 5.47 eV. We also study the interconversion between ODCs (≡Si-Si≡ bond and divalent Si) induced by UV irradiation. Our study predicted the existence of a metastable structure of ODC(I) for the first time in literature. Our results are in good agreement with the previous results and provide strong theoretical support to the viability of the processes. |
| format | Article |
| id | doaj-art-fd9a179768f74c5da55fdccc0e931e02 |
| institution | OA Journals |
| issn | 1687-8108 1687-8124 |
| language | English |
| publishDate | 2018-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Advances in Condensed Matter Physics |
| spelling | doaj-art-fd9a179768f74c5da55fdccc0e931e022025-08-20T02:22:39ZengWileyAdvances in Condensed Matter Physics1687-81081687-81242018-01-01201810.1155/2018/25648032564803Structural and Optical Properties of α-Quartz Cluster with Oxygen-Deficiency CentersYin Li0Xi Chen1Chuanghua Yang2Liyuan Wu3Ru Zhang4State Key Laboratory of Information Photonics and Optical Communications, Beijing University of Posts and Telecommunications, Beijing 100876, ChinaState Key Laboratory of Information Photonics and Optical Communications, Beijing University of Posts and Telecommunications, Beijing 100876, ChinaSchool of Physics and Telecommunication Engineering, Shaanxi University of Technology, Hanzhong 723001, ChinaState Key Laboratory of Information Photonics and Optical Communications, Beijing University of Posts and Telecommunications, Beijing 100876, ChinaState Key Laboratory of Information Photonics and Optical Communications, Beijing University of Posts and Telecommunications, Beijing 100876, ChinaThe structural and optical properties of α-quartz cluster with oxygen-deficiency centers (ODCs) defects have been investigated based on the density functional theory (DFT). For cluster models with ODC(I) defect, with the increasing of cluster size and shape, the equilibrium length of Si-Si bond decreases. The excitation peaks of cluster models with ODC(I) defect are from 6.87 eV to 7.39 eV, while the excitation peaks of cluster models with ODC(II) defect are from 5.20 eV to 5.47 eV. We also study the interconversion between ODCs (≡Si-Si≡ bond and divalent Si) induced by UV irradiation. Our study predicted the existence of a metastable structure of ODC(I) for the first time in literature. Our results are in good agreement with the previous results and provide strong theoretical support to the viability of the processes.http://dx.doi.org/10.1155/2018/2564803 |
| spellingShingle | Yin Li Xi Chen Chuanghua Yang Liyuan Wu Ru Zhang Structural and Optical Properties of α-Quartz Cluster with Oxygen-Deficiency Centers Advances in Condensed Matter Physics |
| title | Structural and Optical Properties of α-Quartz Cluster with Oxygen-Deficiency Centers |
| title_full | Structural and Optical Properties of α-Quartz Cluster with Oxygen-Deficiency Centers |
| title_fullStr | Structural and Optical Properties of α-Quartz Cluster with Oxygen-Deficiency Centers |
| title_full_unstemmed | Structural and Optical Properties of α-Quartz Cluster with Oxygen-Deficiency Centers |
| title_short | Structural and Optical Properties of α-Quartz Cluster with Oxygen-Deficiency Centers |
| title_sort | structural and optical properties of α quartz cluster with oxygen deficiency centers |
| url | http://dx.doi.org/10.1155/2018/2564803 |
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