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First-principles calculations on the electronic and optical properties of ZnO codoped with Cu-Co

He Jing-Fang Zheng Shu-Kai Zhou Peng-Li Shi Ru-Qian Yan Xiao-Bing

First-principles calculations on the electronic and optical properties of ZnO codoped with Cu-Co

He Jing-Fang, Zheng Shu-Kai, Zhou Peng-Li, Shi Ru-Qian, Yan Xiao-Bing
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  • The electronic structures and optical properties of intrinsic, Cu, Co doped and Cu-Co codoped ZnO compounds are calculated using first-principles plane-wave ultrasoft pseudopotential method based on the the density functional theory. The results show that the conductivity of ZnO can be improved by doping Cu and Co because of the increase of the carrier concentration under the order of magnitude of doping concentration in this paper. Cu-Co codoping leads to the degeneration and makes ZnO metallic. Thses three kinds of dopings can cause light absorption enhancement phenomenon in the visible and near ultrasoft regions, in which Cu-Co codoping greatly increases the absorption of solar light due to the synergistic effect between Cu ions and Co ions, which can be used to prepare the high efficiency solar cells.
    • Funds: Project supported by the National Natural Science Foundation of China (Grant No. 61306098).
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    Yu P Q 2010 M. S. Dissertation (Tianjin: Tianjin University) (in Chinese) [于培清 2010 硕士学位论文 (天津: 天津大学)]

    [2]

    Li T J, Li G P, Gao X X, Chen J S 2010 Chin. Phys. Lett. 27 087501

    [3]

    Ran C J, Yang H L, Wang Y K, Hassan F M, Zhou L G, Xu X G, Jiang Y 2013 Chin. Phys. B 22 067503

    [4]

    Li Z W, Qi Y K, Gu J J, Sun H Y 2012 Acta Phys. Sin. 61 137501 (in Chinese) [李志文, 岂云开, 顾建军, 孙会元 2012 物理学报 61 137501]

    [5]

    Yu Y M, Li Q S, Li X K, Xu Y D, Meng Y F 2010 Laser Techn. 34 456 (in Chinese) [于业梅, 李清山, 李新坤, 徐言东, 蒙岩峰 2010 激光技术 34 456]

    [6]

    Xing B Y, Niu S F 2012 J. Mater. Sci. Eng. 30 333 (in Chinese) [邢伯阳, 牛世峰 2012 材料科学与工程学报 30 333]

    [7]

    Wu Y N, Wu D C, Deng S H, Dong C J, Ji H X, Xu M 2012 J. Sichuan Normal Univ. 35 95 (in Chinese) [吴艳南, 吴定才, 邓思浩, 董成军, 纪红萱, 徐明 2012 四川师范大学学报 35 95]

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    Li A X, Bi H, Liu Y M, Wu M Z 2008 Chin. J. Lumin. 29 289 (in Chinese) [李爱侠, 毕红, 刘艳美, 吴明在 2008 发光学报 29 289]

    [9]

    Wu D C, Hu Z G, Duan M Y, Xu L X, Liu F S, Dong C J, Wu Y N, Ji H X, Xu M 2009 Acta Phys. Sin. 58 7261 (in Chinese) [吴定才, 胡志刚, 段满益, 徐禄祥, 刘方舒, 董成军, 吴艳南, 纪红萱, 徐明 2009 物理学报 58 7261]

    [10]

    Li H L, Zhang Z, L Y B, Huang J Z, Zhang Y, Liu R X 2013 Acta Phys. Sin. 62 047010 (in Chinese) [李泓霖, 张仲, 吕英波, 黄金昭, 张英, 刘如喜 2013 物理学报 62 047010]

    [11]

    Yuan D, Huang D H, Luo H F, Wang F H 2010 Acta Phys. Sin. 59 6457 (in Chinese) [袁娣, 黄多辉, 罗华锋, 王藩侯 2010 物理学报 59 6457]

    [12]

    Liu E K, Zhu B S, Luo J S 2011 The Physics of Semiconductors (Beijing: Publishing House of Electronics Industry) p86 (in Chinese) [刘恩科, 朱秉升, 罗晋生 2011 半导体物理学 (北京: 电子工业出版社) 第86页]

    [13]

    Duan Z F, Wang X Q, He A L, Cheng Z M 2011 J. Atom. Mol. Phys. 28 343 (in Chinese) [段壮芬, 王新强, 何阿玲, 程志梅 2011 原子与分子物理学报 28 343]

    [14]

    Shen X C 1992 The Optical Properties of Semiconductors (Beijing: Science Press) p24 (in Chinese) [沈学础 1992 半导体光学性质 (北京: 科学出版社) 第24页]

    [15]

    Gui Q F, Cui L, Pan J, Hu J G 2013 Acta Phys. Sin. 62 087103 (in Chinese) [桂青凤, 崔磊, 潘靖, 胡经国 2013 物理学报 62 087103]

    [16]

    Ma S Y, Mao L M, Ma H, Shi X F, Zhou T T, Ding J J 2010 J. Northwest Normal Univ. 46 37 (in Chinese) [马书懿, 毛雷鸣, 马慧, 史新福, 周婷婷, 丁继军 2010 西北师范大学学报 46 37]

  • [1]

    Yu P Q 2010 M. S. Dissertation (Tianjin: Tianjin University) (in Chinese) [于培清 2010 硕士学位论文 (天津: 天津大学)]

    [2]

    Li T J, Li G P, Gao X X, Chen J S 2010 Chin. Phys. Lett. 27 087501

    [3]

    Ran C J, Yang H L, Wang Y K, Hassan F M, Zhou L G, Xu X G, Jiang Y 2013 Chin. Phys. B 22 067503

    [4]

    Li Z W, Qi Y K, Gu J J, Sun H Y 2012 Acta Phys. Sin. 61 137501 (in Chinese) [李志文, 岂云开, 顾建军, 孙会元 2012 物理学报 61 137501]

    [5]

    Yu Y M, Li Q S, Li X K, Xu Y D, Meng Y F 2010 Laser Techn. 34 456 (in Chinese) [于业梅, 李清山, 李新坤, 徐言东, 蒙岩峰 2010 激光技术 34 456]

    [6]

    Xing B Y, Niu S F 2012 J. Mater. Sci. Eng. 30 333 (in Chinese) [邢伯阳, 牛世峰 2012 材料科学与工程学报 30 333]

    [7]

    Wu Y N, Wu D C, Deng S H, Dong C J, Ji H X, Xu M 2012 J. Sichuan Normal Univ. 35 95 (in Chinese) [吴艳南, 吴定才, 邓思浩, 董成军, 纪红萱, 徐明 2012 四川师范大学学报 35 95]

    [8]

    Li A X, Bi H, Liu Y M, Wu M Z 2008 Chin. J. Lumin. 29 289 (in Chinese) [李爱侠, 毕红, 刘艳美, 吴明在 2008 发光学报 29 289]

    [9]

    Wu D C, Hu Z G, Duan M Y, Xu L X, Liu F S, Dong C J, Wu Y N, Ji H X, Xu M 2009 Acta Phys. Sin. 58 7261 (in Chinese) [吴定才, 胡志刚, 段满益, 徐禄祥, 刘方舒, 董成军, 吴艳南, 纪红萱, 徐明 2009 物理学报 58 7261]

    [10]

    Li H L, Zhang Z, L Y B, Huang J Z, Zhang Y, Liu R X 2013 Acta Phys. Sin. 62 047010 (in Chinese) [李泓霖, 张仲, 吕英波, 黄金昭, 张英, 刘如喜 2013 物理学报 62 047010]

    [11]

    Yuan D, Huang D H, Luo H F, Wang F H 2010 Acta Phys. Sin. 59 6457 (in Chinese) [袁娣, 黄多辉, 罗华锋, 王藩侯 2010 物理学报 59 6457]

    [12]

    Liu E K, Zhu B S, Luo J S 2011 The Physics of Semiconductors (Beijing: Publishing House of Electronics Industry) p86 (in Chinese) [刘恩科, 朱秉升, 罗晋生 2011 半导体物理学 (北京: 电子工业出版社) 第86页]

    [13]

    Duan Z F, Wang X Q, He A L, Cheng Z M 2011 J. Atom. Mol. Phys. 28 343 (in Chinese) [段壮芬, 王新强, 何阿玲, 程志梅 2011 原子与分子物理学报 28 343]

    [14]

    Shen X C 1992 The Optical Properties of Semiconductors (Beijing: Science Press) p24 (in Chinese) [沈学础 1992 半导体光学性质 (北京: 科学出版社) 第24页]

    [15]

    Gui Q F, Cui L, Pan J, Hu J G 2013 Acta Phys. Sin. 62 087103 (in Chinese) [桂青凤, 崔磊, 潘靖, 胡经国 2013 物理学报 62 087103]

    [16]

    Ma S Y, Mao L M, Ma H, Shi X F, Zhou T T, Ding J J 2010 J. Northwest Normal Univ. 46 37 (in Chinese) [马书懿, 毛雷鸣, 马慧, 史新福, 周婷婷, 丁继军 2010 西北师范大学学报 46 37]

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  • Received Date:  27 August 2013
  • Accepted Date:  30 October 2013
  • Published Online:  20 February 2014

First-principles calculations on the electronic and optical properties of ZnO codoped with Cu-Co

  • 1. College of Electronic and Informational Engineering, Hebei University, Baoding 071002, China
Fund Project:  Project supported by the National Natural Science Foundation of China (Grant No. 61306098).

Abstract: The electronic structures and optical properties of intrinsic, Cu, Co doped and Cu-Co codoped ZnO compounds are calculated using first-principles plane-wave ultrasoft pseudopotential method based on the the density functional theory. The results show that the conductivity of ZnO can be improved by doping Cu and Co because of the increase of the carrier concentration under the order of magnitude of doping concentration in this paper. Cu-Co codoping leads to the degeneration and makes ZnO metallic. Thses three kinds of dopings can cause light absorption enhancement phenomenon in the visible and near ultrasoft regions, in which Cu-Co codoping greatly increases the absorption of solar light due to the synergistic effect between Cu ions and Co ions, which can be used to prepare the high efficiency solar cells.

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