| Ag掺杂ZnO的第一性原理计算 |
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| 引用本文： | 万齐欣,熊志华,饶建平,戴江南,乐淑萍,王古平,江风益. Ag掺杂ZnO的第一性原理计算[J]. 半导体学报, 2007, 28(5): 696-700 |
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| 作者姓名： | 万齐欣 熊志华 饶建平 戴江南 乐淑萍 王古平 江风益 |
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| 作者单位： | 南昌大学材料科学研究所,教育部发光材料与器件工程研究中心,南昌,330047 |
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| 基金项目： | 国家高技术研究发展计划(863计划)，电子信息产业发展基金 |
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| 摘 要： | 采用基于密度泛函理论的第一性原理赝势法对Ag掺杂ZnO的几何结构、杂质形成能和电子结构进行了比较系统的研究.研究表明,掺Ag导致晶格膨胀;在ZnO晶格中,杂质Ag最可能以替代Zn位出现,此时将形成一个深受主能级.文中的计算结果与其他研究者的实验结果相吻合.
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| 关 键 词： | ZnO Ag 第一性原理 电子结构 |
| 收稿时间： | 2015-08-18 |
| 修稿时间： | 2006-12-15 |
First-Principles Calculation of ZnO Doped with Ag |
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| Wan Qixin, Xiong Zhihua, Rao Jianping, Dai Jiangnan, Le Shuping, Wang Guping, Jiang Fengyi. First-Principles Calculation of ZnO Doped with Ag[J]. Journal of Semiconductors, 2007, In Press. Wan Q X, Xiong Z H, Rao J P, Dai J N, Le S P, Wang G P, Jiang F Y. First-Principles Calculation of ZnO Doped with Ag[J]. Chin. J. Semicond., 2007, 28(5): 696.Export: BibTex EndNote |
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| Authors: | Wan Qixin Xiong Zhihua Rao Jianping Dai Jiangnan Le Shuping Wang Guping Jiang Fengyi |
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| Affiliation: | Education Ministry Engineering Research Center for Luminescent Materials and Devices,Institute of Materials Science,Nanchang University,Nanchang 330047,China;Education Ministry Engineering Research Center for Luminescent Materials and Devices,Institute of Materials Science,Nanchang University,Nanchang 330047,China;Education Ministry Engineering Research Center for Luminescent Materials and Devices,Institute of Materials Science,Nanchang University,Nanchang 330047,China;Education Ministry Engineering Research Center for Luminescent Materials and Devices,Institute of Materials Science,Nanchang University,Nanchang 330047,China;Education Ministry Engineering Research Center for Luminescent Materials and Devices,Institute of Materials Science,Nanchang University,Nanchang 330047,China;Education Ministry Engineering Research Center for Luminescent Materials and Devices,Institute of Materials Science,Nanchang University,Nanchang 330047,China;Education Ministry Engineering Research Center for Luminescent Materials and Devices,Institute of Materials Science,Nanchang University,Nanchang 330047,China |
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| Abstract: | A method using first principles and pseudopotentials based on density functional theory is applied to calculate the geometric structure,the formation energy of impurities,and the electronic structure of ZnO doped with Ag.The calculations indicate that ZnO doped with Ag expands.Furthermore,Ag dopants prefer to occupy the substitutional Zn sites,and an Ag substitution at a Zn site behaves as a deep acceptor.Our results are in good agreement with other calculated and experimental results. |
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| Keywords: | ZnO Ag first principles electronic structure |
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