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W掺杂ZnO透明导电薄膜的理论及实验研究

王延峰 黄茜 宋庆功 刘阳 魏长春 赵颖 张晓丹

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W掺杂ZnO透明导电薄膜的理论及实验研究

王延峰, 黄茜, 宋庆功, 刘阳, 魏长春, 赵颖, 张晓丹

Theoretical and experimental investigation of W doped ZnO

Wang Yan-Feng, Huang Qian, Song Qing-Gong, Liu Yang, Wei Chang-Chun, Zhao Ying, Zhang Xiao-Dan
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  • 本文从理论与实验两方面入手, 对高价态差金属W掺杂ZnO (WZO) 薄膜材料的特性进行分析讨论. 采用基于密度泛函理论的平面波赝势方法对WZO材料特性进行理论分析, 计算结果表明: W以替位形式掺入ZnO六角纤锌矿晶格结构中, 由于WO键的键长较长引起晶格常数增加, 产生晶格畸变; 掺杂后费米能级进入导带, 其附近的导电电子主要由W 5d, O 2p及Zn 3d电子轨道提供, 材料表现出n型半导体的特性; 同时能带简并效应使其光学带隙展宽. 为进一步验证该理论分析结果的适用性, 本文采用脉冲直流磁控溅射技术进行了本征ZnO及WZO薄膜的实验研究, 结果表明: W掺入未改变ZnO的生长方式, 但引起薄膜的晶格常数增加, 电阻率由本征ZnO的1.35 10-2 cm减小到1.55 10-3 cm, 光学带隙由3.27 eV展宽到3.48 eV. 制备的WZO薄膜在4001100 nm的平均透过率大于83%. 实验结果对理论计算结果进行了验证, 表明WZO薄膜作为透明导电薄膜的应用潜力.
    The properties of high valence difference W doped ZnO films (WZO) are investigated by means of plane wave pseudo-potential method based on the density-functional theory (DFT) and pulsed DC magnetron sputtering technique. The theoretical result shows after incorporation of W the Fermi level enters into the conduction band, showing that a typical n-type metallic characteristic and the optical band gap Eg* increase significantly. The carriers originate from the orbits of W 5d, O 2p and Zn 3d. Moreover, the increase of the lattice constant is due to the longer bond length of W-O and lattice distortion. The experimental results demonstrate that the deposited WZO film grows preferentially in the (002) crystallographic direction but the lattice constant increases. The resistivity decreases from 1.35 10-2 cm to 1.55 10-3 cm and the optical bandgap extends from 3.27 eV to 3.48 eV compared with those of ZnO. The average transmittance is over 83 % in a wavelength range from 400 to 1100 nm. The experimental results are in good agreement with the theoretical results, showing that the WZO thin film has a great potential application as transparent conductive oxide.
    • 基金项目: 国家高技术研究发展计划 (批准号: 2009AA050602)、 国家重点基础研究发展计划(批准号: 2011CBA00706, 2011CBA00707)、 国家自然科学基金 (批准号: 60976051)、 中国-希腊国际合作项目 (批准号: 2009DFA62580)、 教育部新世纪优秀人才支持计划 (批准号: NCET-08-0295)、 教育部重点实验室开放课题 (批准号: 2011KFKT06) 和中央高校基本科研业务费 (批准号: 65011981) 资助的课题.
    • Funds: Project supported by the High Technology Research and Development Program of China (Grant No. 2009AA050602), the National Basic Research Program of China (Grant Nos. 2011CBA00706, 2011CBA00707), the National Natural Science Foundation of China (Grant No. 60976051), the International Cooperation Project between China-Greece Government (Grant No. 2009DFA62580), the Program for New Century Excellent Talents in University of Ministry of Education of China (Grant No. NCET-08-0295), the Ministry of Education Key Laboratory of Topics (Grant No. 2011KFKT06) and the Fundamental Research Funds for the Central Universities of Ministry of Education of China (Grant No. 65011981).
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    Lewis B G, Paine D C 2000 MRS Bull. 25 22

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    Liu 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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    Segall M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys.: Condens. Matter 14 2717

    [29]
    [30]
    [31]

    Ceperley D M, Alder B J 1980 Phys. Rev. Lett. 45 566

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    Perdew J P, Zunger A 1981 Phys. Rev. B 23 5048

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    [34]

    Vanderbilt D 1990 Phys. Rev. B 41 7892

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    Zhang F C, Zhang Z Y, Zhang W H, Yan J F, Yun J N 2009 Acta Optica Sinica 29 1025 (in Chinses) [张富春, 张志勇, 张威虎, 阎军峰, 贠江妮 2009 光学学报 29 1025]

    [38]
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    Fang Z B, Tan Y S, Liu X Q, Yang Y H, Wang Y Y 2004 Chin. Phys. 13 1330

    [40]
    [41]

    Ding J J, Chen H X, Ma S Y 2010 Appl. Surf. Sci. 256 4304

    [42]

    Karazhanov S Z, Ravindran P, Kjekshus A, Fjellvag H, Grossner U, Svensson B G 2006 J. Appl. Phys. 100 043709

    [43]
    [44]

    Xu Y N, Ching W Y 1993 Phys. Rev. B 48 4335

    [45]
    [46]
    [47]

    Ghosh S, Sarkar A, Chaudhuri S, Pal A K 1991 Thin Solid Films 205 64

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    Selvan J A A, Delahoy A E, Guo S Y, Li Y M 2006 Sol. Energy Mater. Sol. Cells 90 3371

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    [50]
    [51]

    Burstein E 1954 Phys. Rev. 93 632

    [52]

    Moss T S 1954 Proc. Phys. Soc. London, Sect. B 67 775

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出版历程
  • 收稿日期:  2011-10-18
  • 修回日期:  2011-12-04
  • 刊出日期:  2012-07-05

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