Electronic structure and optical properties of amorphous silica with coexisting multiple defects

Y Liu and Z Chen and X Chen and F Liu and S Zhang and H Chen and Q Zhou and P Lv and L Chen and J Shao, OPTICAL MATERIALS, 165, 117114 (2025).

DOI: 10.1016/j.optmat.2025.117114

Amorphous silica materials are widely used in optical fields due to their excellent transmission properties, while the optical performance is closely related with microstructure and defects. The electronic structures and optical absorption of peroxy linkage (POL) defect systems, non-bridging oxygen hole center (NBOHC) defect systems, and their coexisting systems were investigated, by using self-consistent quasi-particle G0W0 calculations combined with the Bethe-Salpeter equation (BSE) many-body theory. The effects of defects with single type and multiple types on electronic structures and optical absorption were analyzed, by jointly employing electron transition and dielectric function projection. The results indicate that the concentration of the same type of defects has no linear dependence of absorption peak intensity due to some limiting factors. However, the distribution distance between the defects can significantly influence the intensity of absorption peaks. The characteristic peaks of single-type defects are retained in the optical absorption spectra of multi-defect coexisting systems. Moreover, some new optical absorption peaks are also emerged, which can be attributed to the interactions between these defects and can substantially influence the optical properties. These findings can provide crucial theoretical support for optimizing the design of amorphous silica materials and enhancing their radiation resistance.

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