Chin. J. Semicond. > 2007, Volume 28?>?Issue 5?> 696-700

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First-Principles Calculation of ZnO Doped with Ag

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

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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.

Key words: ZnO, Ag, first principles, electronic structure

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    Received: 18 August 2015 Revised: 15 December 2006 Online: Published: 01 May 2007

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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, 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.

      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

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