摘要
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.
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.
基金
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)
Shaanxi Provincial Institute of Scientific Research Plan Projects,China(Grant No.SLGKYQD2-05)
