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Structural disorder in fused silica with ODC(I) defect

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Abstract

The role of static disorder properties for oxygen deficiency center (ODC(I)) has been investigated in 96-atoms fused silica supercell by first-principles methods. 64 ODC(I) defect structures were built and the calculations show a linear relationship between the formation energy and Si–Si bond. An accurate electronic structure as well as the optical absorption spectra of ODC(I) defect is obtained using quasi-particle GW0 + BSE method. With the increase of formation energy, defect states levels near the bottom of the conduction band (BCB) have an obvious split, which causes variations in the optical absorption. Our results provide an analysis corresponding to the relationship between formation energy, local structure and defect states in fused silica and emphasize an importance of orderly rule in disorder system.

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Acknowledgements

This work was supported by the National Key Research and Development Program of China (no. 2017YFB0405100), the National Natural Science Foundation of China (no. 61675032), the Open Program of State Key Laboratory of Functional Materials for Informatics and the BUPT Excellent Ph.D. Students Foundation (no. CX2018112). We acknowledge the computational support from the Beijing Computational Science Research Center (CSRC).

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Authors and Affiliations

  1. State Key Laboratory of Information Photonics and Optical Communications, Beijing University of Posts and Telecommunications, Beijing, 100876, China

    Baonan Jia, Zhixing Peng, Jie Zhang & Pengfei Lu

  2. School of Information and Communiaction Engineering, Beijing University of Posts and Telecommunications, Beijing, 100876, China

    Zixuan Guan

  3. School of Science, Beijing University of Posts and Telecommunications, Beijing, 100876, China

    Xiaoning Guan

  4. Beijing Computational Science Research Center, Beijing, 100084, China

    Pengfei Guan

  5. High-Tech Research and Development Center, Ministry of Science and Technology, Beijing, 100044, China

    Bin Yang

  6. Southwest Institute of Technical Physics, Chengdu, 610041, China

    You Wang

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  1. Baonan Jia
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Correspondence to Bin Yang or Pengfei Lu.

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Jia, B., Guan, Z., Peng, Z. et al. Structural disorder in fused silica with ODC(I) defect. Appl. Phys. A 124, 696 (2018). https://doi.org/10.1007/s00339-018-2017-3

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  • DOI: https://doi.org/10.1007/s00339-018-2017-3

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