含NBOHC-E’缺陷的熔石英稳定结构和光学特性

First-principles methods are used to simulate stable structure and optical properties of a 96-atom fused silica. The preferable structure of NBOHC-E’ (the non-bridging oxygen hole center with a three coordinate Si atom) pair defect is predicted to locate at 2.4 ? for the Si-O bond length. The quasi-particle G0W0 calculations are performed and an accurate bandgap can be obtained in order to calculate the optical absorption properties. In the case of NBOHC-E’ pair, two obvious absorption peaks can be observed in the absorption spectrum. The calculation reproduced the peak positions of the well-known optical absorption bands.