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First-principles study of field emission properties for ZnO nanotuber capped and codoped with N-M(Cd, Mg)

Wang Xin Wang Fa-Zhan Lei Zhe-Feng Wang Bo Ma Shan Wang Zhe Wu Zhen

First-principles study of field emission properties for ZnO nanotuber capped and codoped with N-M(Cd, Mg)

Wang Xin, Wang Fa-Zhan, Lei Zhe-Feng, Wang Bo, Ma Shan, Wang Zhe, Wu Zhen
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  • The first-principles density-functional theoretical calculations are performed to investigate the effects of N doped and N, M (Cd, Mg) codoped on the geometrical structures and field emission properties of capped (9, 0) zinc oxide nanotubes (ZnONT). The results show that the N could improve the stability of the structure of capped side. With the increase of the applied electric field, the density of states (DOS) shifts towards the low energy position, the highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) gap and the effective work function decrease drastically, and the electrons congregate to the capped side. The analyses of DOS/local DOS, HOMO/LUMO, and Mulliken population indicate that the field emission properties of N, Cd-Codoped ZnONT are improved, but those of N, Mg-codoped ZnONT are worsened.
    • Funds: Project supported by the Key Program of the Natural Science Foundation for Basic Research of Shaanxi Province, China (Grant No. 2011J2009).
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    Lee C J, Lee T J, Lyu S C, Zhang Y, Ruh H, Lee H J 2002 Appl. Phys. Lett. 81 3648

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    [16]

    Delley B 1990 J. Chem. Phys. 92 508

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    Cheng G D, Wang L D, Zhang J Q, Cao D C, An B, Ding F C, Liang J K 2008 Acta Phys. Sin. 57 7164 (in Chinese) [陈国栋, 王六定, 张教强, 曹得财, 安博, 丁富才, 梁锦奎2008 物理学报 57 7164]

    [18]

    Kim C, Kim B, Lee S M, Jo C, Lee Y H 2002 Phys. Rev. B 65 18

    [19]

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

    [20]

    Zhang L 2006 M. S. Dissertation ( Changchun: Jilin University) (in Chinese) [张莉 2006 硕士学位论文 (长春: 吉林大学)]

    [21]

    Yang M, Wang L D, Chen G D, An B, WangY J, Liu G Q 2009 Acta Phys. Sin. 58 7151 (in Chinese) [杨敏, 王六定, 陈国栋, 安博, 王益军, 刘光清 2009 物理学报 58 7151]

  • [1]

    Wang R Z, Wang B, Wang H, Zhou H, Huang A P, Zhu M K, Yan H, Yan X H 2002 Appl. Phys. Lett. 81 2782

    [2]

    Rihon N 1978 Surf. Sci. 70 92

    [3]

    Cheung J T, Williams G M, Warren L F, Zhuang Z M 2003 U. S. Patent 6 541 908 [2003-04-01]

    [4]

    Xu C X, Suna X W 2003 Appl. Phys. Lett. 83 3806

    [5]

    Lee C J, Lee T J, Lyu S C, Zhang Y, Ruh H, Lee H J 2002 Appl. Phys. Lett. 81 3648

    [6]

    Zhu Y W, Zhang H Z, Sun X C, Feng S Q, Xu J, Zhao Q, Xiang B, Wang R M, Yu D P 2003 Appl. Phys. Lett. 83 144

    [7]

    Dong L F, Jiao J, Tuggle D W, Petty J M, Elliff S A, Coulter M 2003 Appl. Phys. Lett. 82 1096

    [8]

    Xu C X, Sun X W, Chen B J, Shum P, Li S, Hu X 2004 J. Appl. Phys. 95 661

    [9]

    Ni S L, Chang Y Q, Long Y, Ye R C 2006 Acta Phys. Sin. 55 5409 (in Chinese) [倪赛力, 常永勤, 龙毅, 叶荣昌 2006物理学报 55 5409]

    [10]

    Ham H, Shen G, Cho J H, Lee T J, Seo S H, Lee C J 2005 Chem. Phys. Lett. 404 69

    [11]

    Shen X P, Yuan A H, Hu Y M, Jiang Y, Xu Z, Hu Z 2005 Nanotechnology 16 2039

    [12]

    Wei A, Sun X W, Xu C X, Dong Z L, Yu M B, Huang W 2006 Appl. Phys. Lett. 88 213102.

    [13]

    Wang C C, Yu K, Li L J, Li Q, Zhu Z Q 2008 Appl. Phys. A 90 739

    [14]

    Wang F Z, Liu B, Zhang Z J, Yuan S C 2009 Physica E 41 879

    [15]

    Lei Z F, Wang F Z, Zhang L G, Wang X, Chen X, Wang B, Shang Z X 2012 J. Synth. Cryst. 41 221 (in Chinese) [雷哲锋, 王发展, 张立岗, 王欣, 陈霞, 王博, 尚志新 2012人工晶体学报 41 221]

    [16]

    Delley B 1990 J. Chem. Phys. 92 508

    [17]

    Cheng G D, Wang L D, Zhang J Q, Cao D C, An B, Ding F C, Liang J K 2008 Acta Phys. Sin. 57 7164 (in Chinese) [陈国栋, 王六定, 张教强, 曹得财, 安博, 丁富才, 梁锦奎2008 物理学报 57 7164]

    [18]

    Kim C, Kim B, Lee S M, Jo C, Lee Y H 2002 Phys. Rev. B 65 18

    [19]

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

    [20]

    Zhang L 2006 M. S. Dissertation ( Changchun: Jilin University) (in Chinese) [张莉 2006 硕士学位论文 (长春: 吉林大学)]

    [21]

    Yang M, Wang L D, Chen G D, An B, WangY J, Liu G Q 2009 Acta Phys. Sin. 58 7151 (in Chinese) [杨敏, 王六定, 陈国栋, 安博, 王益军, 刘光清 2009 物理学报 58 7151]

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  • Received Date:  25 December 2012
  • Accepted Date:  07 March 2013
  • Published Online:  20 June 2013

First-principles study of field emission properties for ZnO nanotuber capped and codoped with N-M(Cd, Mg)

  • 1. College of Material and Mineral Resources, Xi’an University of Architecture and Technology, Xi’an 710055, China;
  • 2. School of Mechanical and Electrical Engineering, Xi'an University of Architecture and Technology, Xi'an 710055, China;
  • 3. School of Material Science and Engineering, Xi'an Jiaotong University, Xi'an 710049, China
Fund Project:  Project supported by the Key Program of the Natural Science Foundation for Basic Research of Shaanxi Province, China (Grant No. 2011J2009).

Abstract: The first-principles density-functional theoretical calculations are performed to investigate the effects of N doped and N, M (Cd, Mg) codoped on the geometrical structures and field emission properties of capped (9, 0) zinc oxide nanotubes (ZnONT). The results show that the N could improve the stability of the structure of capped side. With the increase of the applied electric field, the density of states (DOS) shifts towards the low energy position, the highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) gap and the effective work function decrease drastically, and the electrons congregate to the capped side. The analyses of DOS/local DOS, HOMO/LUMO, and Mulliken population indicate that the field emission properties of N, Cd-Codoped ZnONT are improved, but those of N, Mg-codoped ZnONT are worsened.

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