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First principles study of the electronic and optical properties of silica glass with hydroxyl group

Shi Yan-Li Han Wei Lu Tie-Cheng Chen Jun

First principles study of the electronic and optical properties of silica glass with hydroxyl group

Shi Yan-Li, Han Wei, Lu Tie-Cheng, Chen Jun
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  • Received Date:  02 September 2013
  • Accepted Date:  21 January 2014
  • Published Online:  20 April 2014

First principles study of the electronic and optical properties of silica glass with hydroxyl group

  • 1. College of Physical Science and Technology, Sichuan University, Chengdu 610065, China;
  • 2. Institute of Applied Physics and Computational Mathematics, Beijing 100088, China;
  • 3. Research Center of Laser Fusion, China Academy of Engineering Physics, Mianyang 621900, China
Fund Project:  Project supported by the National Natural Science Foundation of China (Grant No. 1172048) and the National Defense Basic Scientific Research Program of China (Grant No. B1520132013).

Abstract: The formation model of hydroxyl group in silica glass is studied by first-principles calculations combined with coupling plane wave pseudo-potential method. The electronic structures and optical properties of silica glass with and without hydroxyl group are systematically calculated, including electronic densities of states, charge difference densities, Bader charge, etc. And optical transition models are analyzed. Our results show that three-fold coordinated silicon in silica glass induces two defect energy levels in forbidden gap, which are at 7.8 eV and 8.8 eV, respectively. Also, we find that H atom can interact with five-fold coordinated Si and forms hydroxyl group, and causes the three-fold coordinated silicon atom to change from sp2 hybridization to sp3 hybridization. Such a kind of hydroxyl group influences the electronic structure and optical properties of silica glass, by forming a half-occupied electronic state at Fermi level, and also by generating an optical transition, of which the excitation energy is 6.2 eV.

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