The crystal structure, electronic structure and optical properties of N-doped SiO2 with different N impurity concentrations were calculated by density function theory within GGA+U method. The crystal distortion, impurity formation energy, band gap, band width and optical parameter of N-doped SiO2 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 SiO2, 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 α-quartz SiO2 and β-quartz SiO2 are very similar. According to these findings, one could understand the relationship between nitrogen concentration and optical parameter of SiOxNy materials, and design new optoelectrionic Si–O–N compounds. [ABSTRACT FROM AUTHOR]