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不同价态稀土元素Yb掺杂ZnO的电子结构和光学性质

刘玮洁 孙正昊 黄宇欣 冷静 崔海宁

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不同价态稀土元素Yb掺杂ZnO的电子结构和光学性质

刘玮洁, 孙正昊, 黄宇欣, 冷静, 崔海宁

Electronic structures and optical properties of rare earth element (Yb) with different valences doped in ZnO

Liu Wei-Jie, Sun Zheng-Hao, Huang Yu-Xin, Leng Jing, Cui Hai-Ning
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  • 基于密度泛函理论, 采用第一性原理平面波超软赝势法, 对六方纤锌矿结构的ZnO晶体和Yb2+, Yb3+分别掺杂ZnO晶体进行几何优化, 并在此基础上计算得到了未掺杂ZnO晶体及不同价态Yb元素掺杂ZnO体系的空间结构、 能带、电子态密度及光学性质.结果表明: 掺杂后体系形成能减少, 稳定性增加, 并引入了Yb-4f杂质能级. 掺杂不同价态的Yb元素对能带结构产生了不同的影响, 并且都使体系的光学性质发生了明显变化.与纯ZnO相比, Yb2+, Yb3+ 分别掺杂ZnO体系的介电函数虚部在0.46 eV处均出现新峰, 静态介电函数明显增大, 吸收带边均红移, 并在0.91 eV处出现较强吸收峰, 对产生这一现象的原因给出了定性的讨论.
    The geometrical structures, electronic structures, densities of states and optical properties of undoped ZnO, and Yb2+- and Yb3+-doped ZnO are calculated based on the first-principles density function theory pseudopotential method. The calculated results show that the system exhibits lower energy and better stability after the ytterbium incorporation, and a new localized band appears between the valance and conduct. The ytterbium with different valences has different influences on the electronic structure and optical properties. The imaginary parts of dielectric function of Yb2+- and Yb3+-doped ZnO both exhibit a new peak of 0.46 eV compared with that of undoped ZnO, Their static dielectric constants increase obviously, the absorption band edges are shifted toward the longer wavelengths, and strong absorption peaks appear at 0.91 eV. The reason for the phenomena is also discussed in this paper.
    • 基金项目: 国家自然科学基金委员会与中国民航局联合资助项目(批准号: 61179055)、高等学校博士学科点专项科研基金 (批准号: 20100061110006)、吉林省教育厅"十一五"科学技术研究项目(批准号: 吉教科合字[2009]第130号)和吉林省科技发展计划(批准号: 201101092)资助的课题.
    • Funds: Project supported by the Joint Fund of the National Natural Science Foundation of China and the City Aviation Administration of China (Grant No. 61179055), the Specialized Research Fund for the Doctoral Program of Higher Education of China (Grant No. 20100061110006), the Research Foundation of Education Bureau of Jilin Province during the 11st Five-Year Plan Period of China (Grant No. [2009]130), and the Foundation for Development of Science and Technology of Jilin Province, China (Grant No. 201101092).
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    Lu X C, Ji Y J, Zhao J Q, Liu L Q, Sun Z P, Dong H L 2010 Acta Phys. Sin. 59 4925 (in Chinese) [刘小村, 季燕菊, 赵俊卿, 刘立强, 孙兆鹏, 董和磊 2010 物理学报 59 4925]

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    Singh T, Mountziaris T J, Maroudas D 2010 Appl. Phys. Lett. 97 073120

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    Shi H X, Zhang T Y, An T C, Li B, Wang X 2012 J. Colloid Interface Sci. 380 121

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    Liu Y S, Luo W Q, Li R F, Liu G K, Antonio M R, Chen X Y 2008 J. Phys. Chem. C 112 686

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    Zeng X Y, Yuan J L, Zhang L 2008 J. Phys. Chem. C 112 3503

    [20]

    Mezdrogina M M, Eremenko M V, Golubenko S M, Razumov S N 2012 Phys. Solid State 54 1235

    [21]

    Yoon H, Wu J H, Min J H, Lee J S, Ju J S, Kim Y K 2012 J. Appl. Phys. 111 07B523

    [22]

    Luo L, Huang F Y, Guo G J, Tanner P A, Chen J, Tao Y T, Zhou Jun, Yuan L Y, Chen S Y, Chueh Y L, Fan H H, Li K F, Cheah K W 2012 J. Nanosci. Nanotechnol. 12 2417

    [23]

    Liu Y S, Luo W Q, Li R F, Zhu H M, Chen X Y 2009 Opt. Express 17 9748

    [24]

    Wu Y X, Hu Z X, Gu S L, Qu L C, Li T, Zhang H 2011 Acta Phys. Sin. 60 017101 (in Chinese) [吴玉喜, 胡智向, 顾书林, 渠立成, 李腾, 张昊 2011 物理学报 60 017101]

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    Soumahoro I, Schmerber G, Douayar A, Colis S, Abd-Lefdil M, Hassanain N, Berrada A, Muller D, Slaoui A, Rinnert H, Dinia A 2011 J. Appl. Phys. 109 033708

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  • [1]

    Ozgur U, Alivov Y I, Liu C, Teke A, Reshchikov M A, Dogan S, Avrutin V, Cho S J, Morkoc H 2005 J. Appl. Phys. 98 041301

    [2]

    Law M, Greene L E, Johnson J C, Saykally R, Yang P D 2005 Nat. Mater. 4455

    [3]

    Wang Z L 2004 J. Phys.: Condens. Matter 16 R829

    [4]

    Makino T, Chia C H, Tuan N T, Sun H D, Segawa Y, Kawasaki M, Ohtomo A, Tamura K, Koinuma H 2000 Appl. Phys. Lett. 77 975

    [5]

    Wang Y S, Thomas P J, O'Brien P 2006 J. Phys. Chem. B 110 21412

    [6]

    Chen Y W, Liu Y C, Lu S X, Xu C S, Shao C L, Wang C, Zhang J Y, Lu Y M, Shen D Z, Fan X W 2005 J. Chem. Phys. 123 134701

    [7]

    Lu X C, Ji Y J, Zhao J Q, Liu L Q, Sun Z P, Dong H L 2010 Acta Phys. Sin. 59 4925 (in Chinese) [刘小村, 季燕菊, 赵俊卿, 刘立强, 孙兆鹏, 董和磊 2010 物理学报 59 4925]

    [8]

    Singh A V, Mehra R M, Buthrath N, Wakahara A, Yoshida A 2001 J. Appl. Phys. 90 5661

    [9]

    Lu J G, Ye Z Z, Zhuge F, Zeng Y J, Zhao B H, Zhu L P 2004 Appl. Phys. Lett. 85 3134

    [10]

    Han T, Meng F Y, Zhang S, Cheng X M, Oh J I 2011 J. Appl. Phys. 110 063724

    [11]

    Phan D T, Farag A A M, Yakuphanoglu F, Chung G S 2012 J. Electroceram 29 12

    [12]

    Assadi M H N, Zheng R K, Li S, Ringer S R 2012 J. Appl. Phys. 111 113901

    [13]

    Mezdrogina M M, Eremenko M V, Golubenko S M, Razumov S N 2012 Phys. Solid State 54 1235

    [14]

    Singh T, Mountziaris T J, Maroudas D 2010 Appl. Phys. Lett. 97 073120

    [15]

    Xu A W, Gao Y, Liu H Q 2002 J. Catal. 207 151

    [16]

    Yunusova A N, Marisov M A, Semashko V V, Nurtdinova L A, Korableva S L 2012 Opt. Commun. 285 3832

    [17]

    Shi H X, Zhang T Y, An T C, Li B, Wang X 2012 J. Colloid Interface Sci. 380 121

    [18]

    Liu Y S, Luo W Q, Li R F, Liu G K, Antonio M R, Chen X Y 2008 J. Phys. Chem. C 112 686

    [19]

    Zeng X Y, Yuan J L, Zhang L 2008 J. Phys. Chem. C 112 3503

    [20]

    Mezdrogina M M, Eremenko M V, Golubenko S M, Razumov S N 2012 Phys. Solid State 54 1235

    [21]

    Yoon H, Wu J H, Min J H, Lee J S, Ju J S, Kim Y K 2012 J. Appl. Phys. 111 07B523

    [22]

    Luo L, Huang F Y, Guo G J, Tanner P A, Chen J, Tao Y T, Zhou Jun, Yuan L Y, Chen S Y, Chueh Y L, Fan H H, Li K F, Cheah K W 2012 J. Nanosci. Nanotechnol. 12 2417

    [23]

    Liu Y S, Luo W Q, Li R F, Zhu H M, Chen X Y 2009 Opt. Express 17 9748

    [24]

    Wu Y X, Hu Z X, Gu S L, Qu L C, Li T, Zhang H 2011 Acta Phys. Sin. 60 017101 (in Chinese) [吴玉喜, 胡智向, 顾书林, 渠立成, 李腾, 张昊 2011 物理学报 60 017101]

    [25]

    Soumahoro I, Schmerber G, Douayar A, Colis S, Abd-Lefdil M, Hassanain N, Berrada A, Muller D, Slaoui A, Rinnert H, Dinia A 2011 J. Appl. Phys. 109 033708

    [26]

    Meng X Q, Liu C R, Wu F M, Li J B 2011 J. Colloid Interface Sci. 358 334

计量
  • 文章访问数:  6356
  • PDF下载量:  1358
  • 被引次数: 0
出版历程
  • 收稿日期:  2012-11-05
  • 修回日期:  2013-03-05
  • 刊出日期:  2013-06-05

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