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ZnO电子结构和p型传导特性的第一性原理研究

张金奎 邓胜华 金 慧 刘悦林

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ZnO电子结构和p型传导特性的第一性原理研究

张金奎, 邓胜华, 金 慧, 刘悦林

First-principle study on the electronic structure and p-type conductivity of ZnO

Zhang Jin-Kui, Deng Sheng-Hua, Jin Hui, Liu Yue-Lin
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  • 基于密度泛函理论(DFT)框架下的第一性原理平面波超软赝势方法(USPP),对不同掺杂情况的ZnO晶体几何结构分别进行了优化计算,从理论上给出了ZnO的晶胞参数,得到了ZnO的总体态密度(TDOS)和氮原子2p态的分波态密度(PDOS).计算结果表明:原胞体积随着掺杂比例的提高而逐渐减小;将氮铝按照2∶1的原子比例共掺可以使氮的掺杂浓度比只掺杂氮时明显提高,且随着铝在锌靶中掺入比例的增加,载流子迁移率提高,浓度增大,使得p型ZnO电导率提高,传导特性增强.
    We have investigated the electronic structure of p-type ZnO by adopting the ab-initio study of plane wave ultra-soft pseudo potential technique based on the density function theory (DFT). The cell parameters, total density of states (TDOS) and partial density of states (PDOS) of N atoms were obtained after optimizing the structure of ZnO. It was shown that the volume of the primitive cell decreases with increasing content of the dopant. The p-type conductivity was realized easily by codoping with N and Al in the ratio of 2∶1, compared with doping with N alone. As the doping proportion increases, the carrier concentration was increased and the mobility was enhanced, which leads to the improvement of the conductivity.
    • 基金项目: 国家自然科学基金(批准号:50201002)资助的课题.
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  • 文章访问数:  7911
  • PDF下载量:  2556
  • 被引次数: 0
出版历程
  • 收稿日期:  2006-12-19
  • 修回日期:  2007-02-03
  • 刊出日期:  2007-09-20

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