First principle study of the influence of vacancy defects on optical properties of GaN

We employ plane-wave with ultrasoft pseudopotential method to calculate and compare the total density of states and partial density of states of bulk-phase GaN, Ga0.9375N, and GaN0.9375 systems based on the first-principle density-functional theory (DFT). For Ga and N vacancies, the electronic structures of their neighbor and next-neighbor atoms change partially. The Ga0.9375N system has n-type semiconductor conductive properties, whereas the GaN0.9375 system has p-type semiconductor conductive properties. By studying the optical properties, the influence of Ga and N vacancy defects on the optical properties of GaN has been shown as mainly in the low-energy area and very weak in high-energy area. The dielectric peak influenced by vacancy defects expands to the visible light area, which greatly increases the electronic transition in visible light area.