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First principles study on the electronic and optical properties of ZnO doped with rare earth

Li Hong-Lin Zhang Zhong Lü Ying-Bo Huang Jin-Zhao Zhang Ying Liu Ru-Xi

First principles study on the electronic and optical properties of ZnO doped with rare earth

Li Hong-Lin, Zhang Zhong, Lü Ying-Bo, Huang Jin-Zhao, Zhang Ying, Liu Ru-Xi
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  • In this paper we use first-principles full potential linearized augmented plane wave method to investigate the band structure, density of states as well as the optical properties of ZnO, intrinsic and doped separately with Er and Gd. We find that dut to the carriers contributed by the introduced impurity atoms of rare earth (RE), the electrical conductivity of the system is improved and the Fermi level has an upward shift to the conduction band. The data show that due to the doping of RE, there appear the new electron occupied states around the Fermi level. This is formed by the states of Er-4f and Gd-4f. Meanwhile, intrinsic ZnO and doped structures are obviously different. For the optical properties, the absorption coefficient and reflectivity of rare earth doped ZnO are higher than those of intrinsic ZnO in visible region and the energy loss spectra of RE doped ZnO structure present red-shift.
    • Funds: Project supported by the Development of Science and Technology Project in Shandong Province, China (Grant No. 2009GG2003028) and the Young Scientists Fund of the National Natural Science Foundation of China (Grant No. 11104114).
    [1]

    Zhou Z, Komori T, Ayukawa T, Yukawa H, Morinaga M, Koizumi A, Takeda Y 2005 Appl. Phys. Lett. 87 091109

    [2]

    Lang J, Han Q, Yang J, Li C 2010 J. Appl. Phys. 107 074302

    [3]

    Tang Z K, Wong G K L, Yu P 1998 Appl. Phys. Lett. 72 3270

    [4]

    Zhang J K, Deng S H, Jin H, Liu Y L 2007 Acta Phys. Sin. 56 5371 (in Chinese) [张金奎, 邓胜华, 金慧, 刘悦林 2007 物理学报 56 5371]

    [5]

    Mujdat C, Yasein C, Saliha I 2007 Phys. Stat. Sol. C 4 1337

    [6]

    Deng B, Sun H Q, Guo Z Y, Gao X Q 2010 Acta Phys. Sin. 59 1212 (in Chinese) [邓贝, 孙慧卿, 郭志友, 高小奇 2010 物理学报 59 1212]

    [7]

    Zhou C J, Kang J Y 2006 Chin. J. Lumin. 27 917 (in Chinese) [周昌杰, 康俊勇 2006 发光学报 27 917]

    [8]

    Xia C H, Zhou M, Han X Y, Yin P F 2011 Mater. Rev. 25 11

    [9]

    Huang L M, Rosa A L, Ahuja R 2006 Phys. Rev. B 75 75206

    [10]

    Pei G Q, Xia C T, Wu B, Wang T 2008 Comput. Mater. Sci. 43 489

    [11]

    Liu Y, Tian T, Wang B 2008 J. Appl. Phys. 103 056104

    [12]

    Chen J T, Wang J, Zhang F, Zhang G A, Wu Z G, Yan P X 2008 J. Cryst. Growth 310 2627

    [13]

    Liu H, Yang J, Hua Z, Zhang, Yang L, Xiao L 2010 Appl. Surf. Sci. 256 4162

    [14]

    Jang Y R, Yoo K H, Ahn J S, Kim C, Park S M 2011 Appl. Surf. Sci. 257 2822

    [15]

    Bai Y F, Wang Y X, Yang K, Zhang X R, Song Y L, Wang C H 2008 Opt. Commun. 218 5448

    [16]

    Lang J H, Li X, Yang J H, Yang L L 2011 Appl. Surf. Sci. 257 9574

    [17]

    Minami T, Yamamoto T, Miyata T 2000 Thin Solid Films 366 63

    [18]

    Kaur R, Singh A V, Mehra R M 2004 Mater. Sci. Poland 22 201

    [19]

    Liu L, Yu P Y, Ma Z, Mao S S 2008 Phys. Rev. Lett. 100 127203

    [20]

    Seo S Y, Lee S, Park H D, Shin N, Sohn K S 2002 J. Appl. Phys. 92 5248

    [21]

    Bae J S, Jeong J H, Yi S S, Park J C 2003 Appl. Phys. Lett. 82 3629

    [22]

    Garcia-Murillo A, Luyer C L, Garapon C 2002 Opt. Mater. 19 161

    [23]

    Keiji W, Masatoshi S, Hideaki T 1999 J. Electroanal Chem. 473 250

    [24]

    Vanderbilt D 1990 Phys. Rev. B 41 7892

    [25]

    Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865

    [26]

    Guan L, Li Q, Zhao Q X, Guo J X, Zhou Y 2009 Acta Phys. Sin. 58 5634 (in Chinese) [关丽, 李强, 赵庆勋, 郭建新, 周阳 2009 物理学报 58 5634]

    [27]

    Deng S H, Duan M Y, Xu M, He L 2011 Physica B 406 2314

    [28]

    Shen X C 1992 The Optical Properties of Semiconductor (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]

    [29]

    Duan M Y, Xu M, Zhou H P, Shen Y B, Chen Q Y, Ding Y C, Zhu W J 2007 Acta Phys. Sin. 56 5359 (in Chinese) [段满益, 徐明, 周海平, 沈益斌, 陈青云, 丁迎春, 祝文军 2007 物理学报 56 5359]

    [30]

    Zhang X D, Guo M L, Li W X, Liu C L 2008 J. Appl. Phys. 103 063721

    [31]

    Lan W, Liu Y P, Zhang M, Wang B, Yan H, Wang Y Y 2007 Mater. Lett. 61 2262

    [32]

    Anomalous E B 1954 Phys. Rev. 93 632

    [33]

    Lu J G, Fujita S, Kawaharamura T, Nishinaka H, Kamada Y, Ohshima T, Ye Z Z, Zeng Y J, Zhang Y Z, Zhu L P, He H P, Zhao B H 2007 J. Appl. Phys. 101 083705

  • [1]

    Zhou Z, Komori T, Ayukawa T, Yukawa H, Morinaga M, Koizumi A, Takeda Y 2005 Appl. Phys. Lett. 87 091109

    [2]

    Lang J, Han Q, Yang J, Li C 2010 J. Appl. Phys. 107 074302

    [3]

    Tang Z K, Wong G K L, Yu P 1998 Appl. Phys. Lett. 72 3270

    [4]

    Zhang J K, Deng S H, Jin H, Liu Y L 2007 Acta Phys. Sin. 56 5371 (in Chinese) [张金奎, 邓胜华, 金慧, 刘悦林 2007 物理学报 56 5371]

    [5]

    Mujdat C, Yasein C, Saliha I 2007 Phys. Stat. Sol. C 4 1337

    [6]

    Deng B, Sun H Q, Guo Z Y, Gao X Q 2010 Acta Phys. Sin. 59 1212 (in Chinese) [邓贝, 孙慧卿, 郭志友, 高小奇 2010 物理学报 59 1212]

    [7]

    Zhou C J, Kang J Y 2006 Chin. J. Lumin. 27 917 (in Chinese) [周昌杰, 康俊勇 2006 发光学报 27 917]

    [8]

    Xia C H, Zhou M, Han X Y, Yin P F 2011 Mater. Rev. 25 11

    [9]

    Huang L M, Rosa A L, Ahuja R 2006 Phys. Rev. B 75 75206

    [10]

    Pei G Q, Xia C T, Wu B, Wang T 2008 Comput. Mater. Sci. 43 489

    [11]

    Liu Y, Tian T, Wang B 2008 J. Appl. Phys. 103 056104

    [12]

    Chen J T, Wang J, Zhang F, Zhang G A, Wu Z G, Yan P X 2008 J. Cryst. Growth 310 2627

    [13]

    Liu H, Yang J, Hua Z, Zhang, Yang L, Xiao L 2010 Appl. Surf. Sci. 256 4162

    [14]

    Jang Y R, Yoo K H, Ahn J S, Kim C, Park S M 2011 Appl. Surf. Sci. 257 2822

    [15]

    Bai Y F, Wang Y X, Yang K, Zhang X R, Song Y L, Wang C H 2008 Opt. Commun. 218 5448

    [16]

    Lang J H, Li X, Yang J H, Yang L L 2011 Appl. Surf. Sci. 257 9574

    [17]

    Minami T, Yamamoto T, Miyata T 2000 Thin Solid Films 366 63

    [18]

    Kaur R, Singh A V, Mehra R M 2004 Mater. Sci. Poland 22 201

    [19]

    Liu L, Yu P Y, Ma Z, Mao S S 2008 Phys. Rev. Lett. 100 127203

    [20]

    Seo S Y, Lee S, Park H D, Shin N, Sohn K S 2002 J. Appl. Phys. 92 5248

    [21]

    Bae J S, Jeong J H, Yi S S, Park J C 2003 Appl. Phys. Lett. 82 3629

    [22]

    Garcia-Murillo A, Luyer C L, Garapon C 2002 Opt. Mater. 19 161

    [23]

    Keiji W, Masatoshi S, Hideaki T 1999 J. Electroanal Chem. 473 250

    [24]

    Vanderbilt D 1990 Phys. Rev. B 41 7892

    [25]

    Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865

    [26]

    Guan L, Li Q, Zhao Q X, Guo J X, Zhou Y 2009 Acta Phys. Sin. 58 5634 (in Chinese) [关丽, 李强, 赵庆勋, 郭建新, 周阳 2009 物理学报 58 5634]

    [27]

    Deng S H, Duan M Y, Xu M, He L 2011 Physica B 406 2314

    [28]

    Shen X C 1992 The Optical Properties of Semiconductor (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]

    [29]

    Duan M Y, Xu M, Zhou H P, Shen Y B, Chen Q Y, Ding Y C, Zhu W J 2007 Acta Phys. Sin. 56 5359 (in Chinese) [段满益, 徐明, 周海平, 沈益斌, 陈青云, 丁迎春, 祝文军 2007 物理学报 56 5359]

    [30]

    Zhang X D, Guo M L, Li W X, Liu C L 2008 J. Appl. Phys. 103 063721

    [31]

    Lan W, Liu Y P, Zhang M, Wang B, Yan H, Wang Y Y 2007 Mater. Lett. 61 2262

    [32]

    Anomalous E B 1954 Phys. Rev. 93 632

    [33]

    Lu J G, Fujita S, Kawaharamura T, Nishinaka H, Kamada Y, Ohshima T, Ye Z Z, Zeng Y J, Zhang Y Z, Zhu L P, He H P, Zhao B H 2007 J. Appl. Phys. 101 083705

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  • Received Date:  09 May 2012
  • Accepted Date:  26 September 2012
  • Published Online:  05 February 2013

First principles study on the electronic and optical properties of ZnO doped with rare earth

  • 1. School of Physics and Technology, University of Jinan, Jinan 250022, China;
  • 2. School of Space Science and Physics, Shandong University at Weihai, Weihai 264209, China
Fund Project:  Project supported by the Development of Science and Technology Project in Shandong Province, China (Grant No. 2009GG2003028) and the Young Scientists Fund of the National Natural Science Foundation of China (Grant No. 11104114).

Abstract: In this paper we use first-principles full potential linearized augmented plane wave method to investigate the band structure, density of states as well as the optical properties of ZnO, intrinsic and doped separately with Er and Gd. We find that dut to the carriers contributed by the introduced impurity atoms of rare earth (RE), the electrical conductivity of the system is improved and the Fermi level has an upward shift to the conduction band. The data show that due to the doping of RE, there appear the new electron occupied states around the Fermi level. This is formed by the states of Er-4f and Gd-4f. Meanwhile, intrinsic ZnO and doped structures are obviously different. For the optical properties, the absorption coefficient and reflectivity of rare earth doped ZnO are higher than those of intrinsic ZnO in visible region and the energy loss spectra of RE doped ZnO structure present red-shift.

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