空位氧化锌第一性原理平面波赝势方法研究  

Study on Vacancy Znic Oxide with the First Principle Plane-wave Pseudopotential

作　　者：丁增辉[1] 熊予莹[1] 张蜡宝[1] 熊建文[1] 侯贤华[1] 

机构地区：[1]华南师范大学物理与电信工程学院,广州510006

出　　处：《材料导报》2009年第18期79-82,共4页Materials Reports

基　　金：广东省自然科学基金项目(7005845)

摘　　要：利用密度泛函理论平面波赝势法,结合广义梯度近似构建了纯净ZnO和空位ZnO的超晶胞模型,利用第一性原理进行计算。结果表明,纯净ZnO中O原子或者Zn原子的减少都会使ZnO的禁带宽度增大,O空位是施主缺陷,Zn空位是受主缺陷。O原子的减少将使Zn3d电子态不再发生能级分裂,同时氧空位的增多将导致ZnO电导率下降。It is investigated that the influence of native defects on the property of ZnO by first principle theory based on the plane wave pseudo-potential method of the density function theory（DFT）, combining with generalized gradient approximation（GGA）. The results indicate that the band gap of ZnO broadens with the decrease of O or Zn. Vacancy of O is an donor defect, and the vacancy of Zn is an accepting defect. With the decrease of O, the Zn3d density of state will not split. The conductivity of ZnO decreases with the increase of vacancy of O.

关 键 词：密度泛函理论 能带 态密度 P型ZNO 

分 类 号：O561.2[理学—原子与分子物理] TN304.21[理学—物理]