First-Principles Calculation of ZnO Doped with Ag

Wan Qixin; Xiong Zhihua; Rao Jianping; Dai Jiangnan; Le Shuping; Wang Guping; Jiang Fengyi

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

Article Navigation > Journal of Semiconductors > 2007 > 28(5): 696-700

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, 28(5): 696-700. ****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.

Citation:

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, 28(5): 696-700. ****

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.

Citation:

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.

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First-Principles Calculation of ZnO Doped with Ag

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

Received Date: 2015-08-18
Accepted Date: 2006-10-18
Revised Date: 2006-12-15
Published Date: 2007-04-29

Abstract

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.
- ZnO,
- Ag,
- first principles,
- electronic structure

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