| 空位氧化锌第一性原理平面波赝势方法研究 |
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| 引用本文： | 丁增辉,熊予莹,张蜡宝,熊建文,侯贤华.空位氧化锌第一性原理平面波赝势方法研究[J].材料导报,2009,23(18). |
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| 作者姓名： | 丁增辉 熊予莹 张蜡宝 熊建文 侯贤华 |
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| 作者单位： | 华南师范大学物理与电信工程学院,广州,510006 |
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| 基金项目： | 广东省自然科学基金项目 |
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| 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Zn 3d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.
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| 关 键 词： | 密度泛函理论 能带 态密度 P型ZnO |
Study on Vacancy Znic Oxide with the First Principle Plane-wave Pseudopotential |
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| DING Zenghui,XIONG Yuying,ZHANG Labao,XIONG Jianwen,HOU Xianhua.Study on Vacancy Znic Oxide with the First Principle Plane-wave Pseudopotential[J].Materials Review,2009,23(18). |
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| Authors: | DING Zenghui XIONG Yuying ZHANG Labao XIONG Jianwen HOU Xianhua |
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| Affiliation: | DING Zenghui,XIONG Yuying,ZHANG Labao,XIONG Jianwen,HOU Xianhua(School of Physics , Telecommunication Engineering,South China Normal University,Guangzhou 510006) |
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| Abstract: | 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 ... |
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| Keywords: | DFT energy band DOS P-type ZnO |
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