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

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.