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Advances in Condensed Matter Physics
Volume 2018, Article ID 2564803, 9 pages
https://doi.org/10.1155/2018/2564803
Research Article

Structural and Optical Properties of α-Quartz Cluster with Oxygen-Deficiency Centers

1State Key Laboratory of Information Photonics and Optical Communications, Beijing University of Posts and Telecommunications, Beijing 100876, China
2School of Science, Beijing University of Posts and Telecommunications, Beijing 100876, China
3School of Ethnic Minority Education, Beijing University of Posts and Telecommunications, Beijing 102209, China
4School of Physics and Telecommunication Engineering, Shaanxi University of Technology, Hanzhong 723001, China

Correspondence should be addressed to Ru Zhang; moc.361@912scitpo

Received 27 August 2017; Accepted 26 November 2017; Published 1 April 2018

Academic Editor: Zhike Liu

Copyright © 2018 Yin Li et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

The structural and optical properties of -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.