Analysis of electronic structure and optical properties of N-doped SiO2 based on DFT calculations

Abstract

The crystal structure, electronic structure and optical properties of N-doped [Formula: see text] with different N impurity concentrations were calculated by density function theory within GGA[Formula: see text]+[Formula: see text]U method. The crystal distortion, impurity formation energy, band gap, band width and optical parameter of N-doped [Formula: see text] are closely related with N impurity concentration. Based on the calculated results, there are three new impurity energy levels emerging in the band gap of N-doped [Formula: see text], which determine the electronic structure and optical properties. The variations of optical properties induced by N doping are predominately determined by the unsaturated impurity states, which are more obvious at higher N impurity concentration. In addition, all the doping effects of N in both [Formula: see text]-quartz [Formula: see text] and [Formula: see text]-quartz [Formula: see text] are very similar. According to these findings, one could understand the relationship between nitrogen concentration and optical parameter of [Formula: see text] materials, and design new optoelectrionic Si–O–N compounds.