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透明导电氧化物CuScO2的密度泛函理论研究

方志杰 莫曼 朱基珍 杨浩

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透明导电氧化物CuScO2的密度泛函理论研究

方志杰, 莫曼, 朱基珍, 杨浩

Density functional theory study on transparent conductive oxide CuScO2

Fang Zhi-Jie, Mo Man, Zhu Ji-Zhen, Yang Hao
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  • 本文利用基于第一性原理的广义梯度近似方法分析研究透明导电氧化物CuScO2能带结构、态密度和杂质能级. 计算结果表明, CuScO2的价带区主要由Cu的3d态和O的2p态构成, 而导带区主要由Sc的3d态组成. 在进行+U修正之后, 随着U参量的增加, CuScO2的导带区发生分裂导致导带扩大, 带隙也随之扩大, 表明+U计算能较好地改进CuScO2带隙值; 本文还比较分析了各种掺杂元素在CuScO2的杂质能级, 发现Mg原子替位掺杂Sc能有效改善CuScO2的 p型导电性能.
    Using the first-principle method within the generalized gradient approximation, in this paper we study the band structure, state density and doping level of transparent conductive oxide CuScO2. The calculated results show that the valence band of CuScO2 is composed mainly of 3d of Cu, and 2p of O; while the conduct band is comprised mainly of 3d of Sc. Through the +U correction, with the increase of the value of U, the conduct band of CuScO2 becomes split, and results in the enlarged band gap, which shows that the +U correction can improve the band gap of CuScO2. By comparing all kinds of dopant level in CuScO2, it found that the substitution of Mg for Sc can effectively improve the p-type conductivity in CuScO2.
    • 基金项目: 国家自然科学基金(批准号: 11147195)、 广西理工科学实验中心经费(批准号: LGZXKF201204)和广西教育厅科研项目(批准号: 200103YB102)资助的课题.
    • Funds: Project supported by the National Natural Science Foundation of China (Grant No. 11147195), Guangxi Experiment Centre of Science and Technology (Grant No. LGZXKF201204), and the Science Plan Projects of Guangxi Provincial Education Department (Grant No. 200103YB102).
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    [3]

    Deng B, Sun H Q, Guo Z Y and 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]

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    Yanagi H, Inoue S, Ueda K, Kawazoe H, Hosono H 2000 J. Appl. Phys. 88 4159

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    Nie X, Wei S H, Zhang S B 2002 Phys. Rev. Lett. 88 066405

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    Yanagi H, Kawazoe H, Kudo A, Yasukawa M, Hosono H 2000 J. Electroceram 4 427

    [8]

    Katayama-Ylshida H, Koyanagi T, Funashima H, Harima H, Yanase A 2003 Solid. State.Commun. 126 135

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    Koyanagi T, Harima H, Yanase A, Katayama-Yoshida H 2003 J. Phys. Chem. Solid. 64 144

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    Hamada I, Katayama-Yoshida H 2003 Physica B 376 808

    [11]

    Ueda K, Hase T, Yanagi H, Kawazoe H, Hosono H, Ohta H, Orita M, Hirano M 2001 J. Appl. Phys. 89 1790

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    Yanagi H, Hase T, Ibuki S, Ueda K, Hosono H 2001 Appl. Phys. Lett. 78 1583

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    Kakehi Y, Satoh K, Yotsuya T, Masuko K, Ashida A 2007 J. Appl. Phys. 46 4228

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    Ingram B J, Harder B J, Hrabe N W 2004 Chem. Mater 16 5623

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    Fang Z J, Shi L J, Liu Y H 2008 Chin. Phys. B 17 4279

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    Fang Z J, Shi L J 2008 Phys. Lett. A 372 3759

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    Kresse G, Furthmuller J 1996 Phys. Rev. B 54 11169

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    Wang Y, Perdew J P 1991 Phys. Rev. B 44 13298

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    Blochl P E 1994 Phys. Rev. B 50 17953

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    Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188

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    Pack J D, Monkhorst H J 1977 Phys. Rev. B 16 1748

    [22]

    Wei S H 2004 Comput. Mat. Sci. 30 337

    [23]

    Zhang S B, Wei S H, Zunger A, Katayama-Yoshida H 1998 Phys. Rev. B 57 964

    [24]

    Wei S H, Zhang S B 2002 Phys. Rev. B 66 155211

    [25]

    Murnaghan F D 1944 Proc. Natl. Acad. Sci. U.S.A 30 244

    [26]

    Doumerc J P, Ammar A, Wichainchai A, Pouchard M, Hagenmuller P 1987 J. Phys. Chem. Solids 48 37

  • [1]

    Lewis B G and Panine D C 2000 Mater. Res. Bull. 25 22

    [2]

    Wang Z G, Zhang Y, Wen Y H and Zhu Z Z 2010 Acta Phys. Sin. 59 2051 (in Chinese) [王志刚, 张杨, 文玉华, 朱梓忠 2010 物理学报 59 2051]

    [3]

    Deng B, Sun H Q, Guo Z Y and 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]

    [4]

    Kawazoe H, Yasukawa M, Hyodo H, Kurita M, Yanagi H, Hosono H 1997 Nature 389 939

    [5]

    Yanagi H, Inoue S, Ueda K, Kawazoe H, Hosono H 2000 J. Appl. Phys. 88 4159

    [6]

    Nie X, Wei S H, Zhang S B 2002 Phys. Rev. Lett. 88 066405

    [7]

    Yanagi H, Kawazoe H, Kudo A, Yasukawa M, Hosono H 2000 J. Electroceram 4 427

    [8]

    Katayama-Ylshida H, Koyanagi T, Funashima H, Harima H, Yanase A 2003 Solid. State.Commun. 126 135

    [9]

    Koyanagi T, Harima H, Yanase A, Katayama-Yoshida H 2003 J. Phys. Chem. Solid. 64 144

    [10]

    Hamada I, Katayama-Yoshida H 2003 Physica B 376 808

    [11]

    Ueda K, Hase T, Yanagi H, Kawazoe H, Hosono H, Ohta H, Orita M, Hirano M 2001 J. Appl. Phys. 89 1790

    [12]

    Yanagi H, Hase T, Ibuki S, Ueda K, Hosono H 2001 Appl. Phys. Lett. 78 1583

    [13]

    Kakehi Y, Satoh K, Yotsuya T, Masuko K, Ashida A 2007 J. Appl. Phys. 46 4228

    [14]

    Ingram B J, Harder B J, Hrabe N W 2004 Chem. Mater 16 5623

    [15]

    Fang Z J, Shi L J, Liu Y H 2008 Chin. Phys. B 17 4279

    [16]

    Fang Z J, Shi L J 2008 Phys. Lett. A 372 3759

    [17]

    Kresse G, Furthmuller J 1996 Phys. Rev. B 54 11169

    [18]

    Wang Y, Perdew J P 1991 Phys. Rev. B 44 13298

    [19]

    Blochl P E 1994 Phys. Rev. B 50 17953

    [20]

    Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188

    [21]

    Pack J D, Monkhorst H J 1977 Phys. Rev. B 16 1748

    [22]

    Wei S H 2004 Comput. Mat. Sci. 30 337

    [23]

    Zhang S B, Wei S H, Zunger A, Katayama-Yoshida H 1998 Phys. Rev. B 57 964

    [24]

    Wei S H, Zhang S B 2002 Phys. Rev. B 66 155211

    [25]

    Murnaghan F D 1944 Proc. Natl. Acad. Sci. U.S.A 30 244

    [26]

    Doumerc J P, Ammar A, Wichainchai A, Pouchard M, Hagenmuller P 1987 J. Phys. Chem. Solids 48 37

计量
  • 文章访问数:  5137
  • PDF下载量:  639
  • 被引次数: 0
出版历程
  • 收稿日期:  2012-03-30
  • 修回日期:  2012-06-17
  • 刊出日期:  2012-11-05

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