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

• 来源期刊: 中国光学快报（英文版）
• 年，卷（期）: 2012,（5）
• 页码范围: 39-43
• 页数: 5页
• 语种: 英文
• DOI: 10.3788/COL201210.051601

摘要

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.