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ZnO高掺杂Ga的浓度对导电性能和红移效应影响的第一性原理研究

侯清玉 赵春旺 金永军 关玉琴 林琳 李继军

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ZnO高掺杂Ga的浓度对导电性能和红移效应影响的第一性原理研究

侯清玉, 赵春旺, 金永军, 关玉琴, 林琳, 李继军

Effects of the concentration of Ga high doping on electric conductivity and red shift of ZnO from frist-principles

Hou Qing-Yu, Zhao Chun-Wang, Jin Yong-Jun, Guan Yu-Qin, Lin Lin, Li Ji-Jun
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  • 采用基于密度泛函理论框架下的第一性原理平面波超软赝势方法,在相同环境条件下建立了浓度不同的由Ga原子取代Zn原子的Zn1-xGaxO模型.对低温高掺杂Ga原子的Zn1-xGaxO半导体的能带结构、态密度和吸收光谱进行了计算.结果表明:Ga原子浓度越大,进入导带的相对电子数越多,但是电子迁移率反而减小.通过对掺杂和未掺杂ZnO的电导率以及最小间隙带宽度分别进行了比较
    We present the band structures and densities of states and calculation of absorption spectrum as well as the relative number of electrons and mobility ratio of electrons scattering from Zn1-xGaxO with different concentration of Ga, and in the condition of high concentration of Ga heavily doped in ZnO semiconductor at low temperature, by adopting the ab-initio plane wave ultra-soft pseudo potential technique based on the density functional theory. It was found that the relative number of electrons increases with the concenteation of Ga increasing, but the mobility ratio of electrons of Zn1-xGaxO decreases. The conductivity and minimum band gaps of the doped and undoped ZnO have been compared respectively,from which we draw the conclusion that the conductivity of Zn1-xGaxO semiconductor decreases with the concentration of Ga increasing. When the concentration of Ga reaches a certain value, the minimum band gap dreases with the concentration of Ga increasing, and the phenomenon of red shift happens in the high energy zone. Calculations is in agreement with the experimental results obtained in Zn1-xGaxO with atomic Ga doping in excess of x=004.
    • 基金项目: 国家自然科学基金(批准号: 10862002)和内蒙古工业大学科研计划(批准号: ZD200916)资助的课题.
    [1]

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    [2]Ryu Y R, Kim W J, White H W 2000 J. Cryst. Grouth 19 419

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    [6]Wilhelmsen W, Hurlen T 1987 J. Electrocim. Acta 32 85

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    [7]Shikanai M, Sakairi M, Takahashi H 1997 J. Electrochem. Soc. 144 2756

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    [9]Sun J,Wang H T,He J L,Tian Y J 2005 Phys. Rev. B 71 125132

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    ]Duan M Y, Xu M, Zhou H P, Chen Q Y, Hu Z G, Dong C J 2008 Acta Phys. Sin. 57 6520 (in Chinese) [段满益、徐明、周海平、陈青云、胡志刚、董成军 2008 物理学报 57 6520]

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    ]Chen K, Fan G H, Zhang Y, Ding S F 2008 Acta Phys. Sin. 57 3138 (in Chinese) [陈琨、范广涵、章勇、丁少锋 2008 物理学报 57 3138]

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    ]Zhao H F, Cao Q X, Li J T 2008 Acta Phys. Sin. 57 5828 (in Chinese) [赵慧芳、曹全喜、李建涛 2008 物理学报 57 5828]

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    ]Zhang F C, Deng Z H, Yan J F, Wang X W, Zhang Z Y 2005 Func. Mater. 36 1268 (in Chinese)[张富春、邓周虎、 阎军锋、 王雪文、 张志勇 2005 功能材料 36 1268]

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    ]Ska K Z 2001 Thin Solid Films 391 229

    [15]

    ]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

    [16]

    ]Marlo M 2000 Phys. Rev. B  62 2899

    [17]

    ]Yanfa Y, AL-Jassim M M 2004 Phys. Rev. B 69 085204

    [18]

    ]Lu E K,Zhu B S, Luo J S 1998 Semiconductor Physics (Xi’an: Xi’an Jiaotong University Press) pp98, 123 (in Chinese) [刘恩科、朱秉升、罗晋生1998 半导体物理 (西安:西安交通大学出版社)第98, 123页]

    [19]

    ]Nunes P, Fortunato E, Tonello P, Braz Fernandes F, Vilarinho P, Martins R 2002 Vacuum 64 281

    [20]

    ]Klingshim C, Priller H, Decher M, Bruckner J, Kalt H, Hauschild R, Zeller J, Waag A, Bakin A, Wehmann H, Thonke K, Sauer R, Kling R, Reuss F, Kirchner C 2005 Adv. Solid State Phys. 45 275

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    ]Erhart P, Albe K, Klein A 2006 Phys. Rev. B 73 205203

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    ]Wolff P A 1962 Phys. Rev. 126 405

    [23]

    ]Yu Y S, Kim G Y, Min B H, Kim S C 2004 J. Eur. Ceram. Soc. 24 1865

  • [1]

    [1] Bagnall D M, Chen Y F, Zhu Z, Yao T, Koyama S, Shen M Y, Goto T 1997 Appl. Phys. Lett. 70 2230

    [2]

    [2]Ryu Y R, Kim W J, White H W 2000 J. Cryst. Grouth 19 419

    [3]

    [3]Aoki T, Hatanaka Y, Look D C 2000 Appl. Phys. Lett. 76 3257

    [4]

    [4]Oh H J, Jeong Y, Suh S J 2003 J. Phys. Chem. Solid 64 2219

    [5]

    [5]Takahashi H, Fujimoto K, Konno H 1984 J. Electrochem. Soc. 131 1856

    [6]

    [6]Wilhelmsen W, Hurlen T 1987 J. Electrocim. Acta 32 85

    [7]

    [7]Shikanai M, Sakairi M, Takahashi H 1997 J. Electrochem. Soc. 144 2756

    [8]

    [8]Jin X L, Lou S Y, Kong D G, Li Y C, Du Z L 2006 Acta Phys. Sin. 55 4809 (in Chinese)[靳锡联、娄世云、孔德国、李蕴才、杜祖亮 2006 物理学报 55 4809]

    [9]

    [9]Sun J,Wang H T,He J L,Tian Y J 2005 Phys. Rev. B 71 125132

    [10]

    ]Duan M Y, Xu M, Zhou H P, Chen Q Y, Hu Z G, Dong C J 2008 Acta Phys. Sin. 57 6520 (in Chinese) [段满益、徐明、周海平、陈青云、胡志刚、董成军 2008 物理学报 57 6520]

    [11]

    ]Chen K, Fan G H, Zhang Y, Ding S F 2008 Acta Phys. Sin. 57 3138 (in Chinese) [陈琨、范广涵、章勇、丁少锋 2008 物理学报 57 3138]

    [12]

    ]Zhao H F, Cao Q X, Li J T 2008 Acta Phys. Sin. 57 5828 (in Chinese) [赵慧芳、曹全喜、李建涛 2008 物理学报 57 5828]

    [13]

    ]Zhang F C, Deng Z H, Yan J F, Wang X W, Zhang Z Y 2005 Func. Mater. 36 1268 (in Chinese)[张富春、邓周虎、 阎军锋、 王雪文、 张志勇 2005 功能材料 36 1268]

    [14]

    ]Ska K Z 2001 Thin Solid Films 391 229

    [15]

    ]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

    [16]

    ]Marlo M 2000 Phys. Rev. B  62 2899

    [17]

    ]Yanfa Y, AL-Jassim M M 2004 Phys. Rev. B 69 085204

    [18]

    ]Lu E K,Zhu B S, Luo J S 1998 Semiconductor Physics (Xi’an: Xi’an Jiaotong University Press) pp98, 123 (in Chinese) [刘恩科、朱秉升、罗晋生1998 半导体物理 (西安:西安交通大学出版社)第98, 123页]

    [19]

    ]Nunes P, Fortunato E, Tonello P, Braz Fernandes F, Vilarinho P, Martins R 2002 Vacuum 64 281

    [20]

    ]Klingshim C, Priller H, Decher M, Bruckner J, Kalt H, Hauschild R, Zeller J, Waag A, Bakin A, Wehmann H, Thonke K, Sauer R, Kling R, Reuss F, Kirchner C 2005 Adv. Solid State Phys. 45 275

    [21]

    ]Erhart P, Albe K, Klein A 2006 Phys. Rev. B 73 205203

    [22]

    ]Wolff P A 1962 Phys. Rev. 126 405

    [23]

    ]Yu Y S, Kim G Y, Min B H, Kim S C 2004 J. Eur. Ceram. Soc. 24 1865

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出版历程
  • 收稿日期:  2009-07-01
  • 修回日期:  2009-11-19
  • 刊出日期:  2010-03-05

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