Stable structure and optical properties of fused silica with NBOHC-E' defect

doi:10.1088/1674-1056/25/8/086801

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 Å 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.

Keywords: fused silica NBOHC-E' electronic structure optical properties

Received: 18 January 2016
Revised: 04 April 2016
Accepted manuscript online:

PACS:	68.35.bj	(Amorphous semiconductors, glasses)
	71.23.-k	(Electronic structure of disordered solids)
	67.80.dj	(Defects, impurities, and diffusion)

Fund: Project supported by the National Basic Research Program of China (Grant No. 2014CB643900), the Open Fund of IPOC (BUPT), the Open Program of State Key Laboratory of Functional Materials for Informatics, the National Natural Science Foundation for Theoretical Physics Special Fund "Cooperation Program" (Grant No. 11547039), and Shaanxi Provincial Institute of Scientific Research Plan Projects, China (Grant No. SLGKYQD2-05).

Corresponding Authors: Peng-Fei Lu
E-mail: photon.bupt@gmail.com

Cite this article:

Peng-Fei Lu(芦鹏飞), Li-Yuan Wu(伍力源), Yang Yang(杨阳), Wei-Zheng Wang(王唯正), Chun-Fang Zhang(张春芳), Chuang-Hua Yang(杨创华), Rui Su(苏锐), Jun Chen(陈军) Stable structure and optical properties of fused silica with NBOHC-E' defect 2016 Chin. Phys. B 25 086801

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Stable structure and optical properties of fused silica with NBOHC-E' defect

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