Effects of Single Vacancy on Electronic and Optical Properties for γ-Si3N4

The energetics, electronic structures, and optical properties of several neutral vacancies for γ-Si3N4 are studied based on density function theory within the generalized gradient approximation. The binding and formation energies of nitrogen vacancy are smaller than that of silicon vacancies, implying that nitrogen vacancy can be easily formed in γ-Si3N4. Corresponding density of states of different point vacancies is analyzed. We concluded that the neutral silicon vacancies introduce the p-type carriers into the system, whereas single nitrogen vacancy leads to an n-type semiconductor. The results show indirect semiconductor of nitrogen vacancy for γ-Si3N4. The effects of optical properties are discussed on single vacancies for γ-Si3N4. For silicon vacancies, the materials have much higher static dielectric constants than these of nitrogen vacancy and perfect γ-Si3N4. The single nitrogen vacancy for γ-Si3N4 has no effects on absorption and reflection in visible and infrared light. For silicon vacancy, it is significantly increased.