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Stable structure and optical properties of fused silica with NBOHC-E' defect 被引量:2
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作者 芦鹏飞 伍力源 +5 位作者 杨阳 王唯正 张春芳 杨创华 苏锐 陈军 《Chinese Physics B》 SCIE EI CAS CSCD 2016年第8期312-316,共5页
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 d... 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 A^° for the Si-O bond length.The quasi-particle GOWO calculations are performed and an accurate band gap is obtained in order to calculate the optical absorption properties.With the stretching of the Sil-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. 展开更多
关键词 fused silica nbohc-e' electronic structure optical properties
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