Study on the electronic structures and optical absorption of F center in the SrO crystal with G0W0–BSE

Abstract

The electronic structures of the perfect SrO crystal and SrO containing F color center have been studied within both density functional theory in the generalized gradient approximation (GGA) and the many-body perturbation theory in the G0W0 approximation. The electronic structures reveal that the top of valence band moves down while the bottom of conduction band moves up after G0W0 corrections. The calculated band gap presents a good agreement with experimental result. The F color center could introduce a new electronic state within the band gap. In addition, using many-body perturbation in the G0W0 approximation and the Bethe–Salpeter Equation (BSE), the dielectric functions and the absorption coefficient of both the perfect SrO crystal and the SrO containing F color center have been obtained. The results reveal that the F color center has an optical absorption band peaking at 2.68eV, which is close to the experimental result (2.5eV).