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Al高掺杂浓度对ZnO导电性能影响的第一性原理研究

侯清玉 赵春旺 李继军 王钢

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Al高掺杂浓度对ZnO导电性能影响的第一性原理研究

侯清玉, 赵春旺, 李继军, 王钢

Frist principles study of effect of high Al doping concentrationof p-type ZnO on electric conductivity performance

Hou Qing-Yu, Zao Chun-Wang, Li Ji-Jun, Wang Gang
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  • 采用密度泛函理论框架下的第一性原理平面波超软赝势方法,在同等环境条件下,建立了未掺杂和三种不同浓度的Al原子取代Zn原子的Zn1-xAlxO模型,然后分别对模型进行了几何结构优化、总态密度分布和能带分布的计算.结果表明:ZnO高掺杂Al的条件下,随掺杂Al原子浓度增大,进入导带的电子增多,电子迁移率减小,电导率减小,导电性能减弱;但是随高掺杂Al的浓度减小,反而使电子迁移率增大,电导率增大,导电性能增强.计算得到的结果与实验中Al原子
    We optimize the geometric structure and calculate total densities of states, band structures, the relative number of electrons and mobility ratios of electrons of ZnO mode established at different concentrations of Al, in the condition of high concentration of Al heavily doped ZnO semiconductor at low temperature, by adopting the ab-initio study of plane wave ultra-soft pseudo potential technique based on the density function theory (DFT). It is found that the relative number of electrons increases, but the mobility ratio of electrons of ZnO decreases, with the concentration of Al increasing. On the contrary, the lower the Al doping concentration, the stronger the conductivity of ZnOis. The conductivity is compared. We can draw a conclusion that the conductivity of ZnO semiconductor decreases with Al doping concentration increasing. The calculation results are consistent with the change trend of experiments with Al concentrations exceeding o.z, i.e., x≥0.02.
    • 基金项目: 国家自然科学基金(批准号:11062008),内蒙古自治区高等学校科学技术研究项目(批准号:NJ10073)内蒙古工业大学科学研究计划(批准号:ZD200916),内蒙古自然科学基金(批准号:2010MS0801)资助的课题.
    [1]

    Bae S Y, Na C W, Kang J H, Park J 2005 J. Phys. Chem. B 109 2526

    [2]

    Zhang J K, Deng S H, Jin H, Liu R 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]

    [3]

    Hou Q Y, Zhao C W, Jin Y J 2009 Acta Phys. Sin. 58 7136 (in Chinese) [侯清玉、赵春旺、金永军 2009 物理学报 58 7136]

    [4]

    Huang Y H, Zhang Y, Gu Y S, Bai X D, Qi J J, Liao Q L, Liu J 2007 J. Phys. Chem. C 111 9039

    [5]

    Li C, Furuta M, Matsuda T, Hiramatsu T, Furuta H, Hirao T 2009 Thin Solid Films 517 3265

    [6]

    Yamamoto T 2002 Thin Solid Films 420-421 100

    [7]

    Huang X H, Li G H, Duan L, Li L, Dou X C, Zhang L D 2009 Scripta Materialia 60 984

    [8]

    Wang X, Hu P, Li Y F, Yu L J 2007 J. Phys. Chem. C 111 6706

    [9]

    Shan F K, Yu Y S 2003 Thin Solid Films 435 174

    [10]

    Kim Y, Kang S 2009 Materials Letters 63 1065

    [11]

    Lu J G, Fujita S 2007 Journal of Applied Physics 101 083705

    [12]

    Kim H, Gilmore C M, Horwitz J S, Piqué A, Murata H, Kushto G P, Schlaf R, Kafafi Z H, Chrisey D B 2000 Appl. Phys. Lett. 76 259

    [13]

    Park K C, Ma D Y, Kim K H 1997 Thin Solid Films 305 201

    [14]

    Huang Y X, Cao Q X, Li Z M, Li G F, Wang Y P, Wei Y H 2009 Acta Phys. Sin. 58 8002 (in Chinese) [黄云霞、曹全喜、李智敏、李桂芳、王毓鹏、卫云鸽 2009 物理学报 58 8002]

    [15]

    Zhang F C, Deng Z H, Yan J F, Yun J N 2005 Electronic Components & Materlals 24 4 (in Chinese) [张富春、邓周虎、阎军锋、允江妮、张志勇 2005 电子元件与材料 24 4]

    [16]

    Payne M C, Teter M P, Allan D C, Arias T A, Joannopoulos J D 1992 Rev. Mod. Phys. 64 1045

    [17]

    Sorescu M, Diamandescu L, Tarabsanu-Mihaila D, Teodorescu V S 2004 J. Mat. Sci. 39 675

    [18]

    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]

    [19]

    Liu E K, Zhu B S, Luo J S 1998 Semiconductor Physics (Xi'an: Xi an Jiao tong University Press) p98, 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]

    [20]

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

    [21]

    Lee K E, Wang M S, Kim E J, Hahn S H 2009 Current Applied Physics 9 683

  • [1]

    Bae S Y, Na C W, Kang J H, Park J 2005 J. Phys. Chem. B 109 2526

    [2]

    Zhang J K, Deng S H, Jin H, Liu R 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]

    [3]

    Hou Q Y, Zhao C W, Jin Y J 2009 Acta Phys. Sin. 58 7136 (in Chinese) [侯清玉、赵春旺、金永军 2009 物理学报 58 7136]

    [4]

    Huang Y H, Zhang Y, Gu Y S, Bai X D, Qi J J, Liao Q L, Liu J 2007 J. Phys. Chem. C 111 9039

    [5]

    Li C, Furuta M, Matsuda T, Hiramatsu T, Furuta H, Hirao T 2009 Thin Solid Films 517 3265

    [6]

    Yamamoto T 2002 Thin Solid Films 420-421 100

    [7]

    Huang X H, Li G H, Duan L, Li L, Dou X C, Zhang L D 2009 Scripta Materialia 60 984

    [8]

    Wang X, Hu P, Li Y F, Yu L J 2007 J. Phys. Chem. C 111 6706

    [9]

    Shan F K, Yu Y S 2003 Thin Solid Films 435 174

    [10]

    Kim Y, Kang S 2009 Materials Letters 63 1065

    [11]

    Lu J G, Fujita S 2007 Journal of Applied Physics 101 083705

    [12]

    Kim H, Gilmore C M, Horwitz J S, Piqué A, Murata H, Kushto G P, Schlaf R, Kafafi Z H, Chrisey D B 2000 Appl. Phys. Lett. 76 259

    [13]

    Park K C, Ma D Y, Kim K H 1997 Thin Solid Films 305 201

    [14]

    Huang Y X, Cao Q X, Li Z M, Li G F, Wang Y P, Wei Y H 2009 Acta Phys. Sin. 58 8002 (in Chinese) [黄云霞、曹全喜、李智敏、李桂芳、王毓鹏、卫云鸽 2009 物理学报 58 8002]

    [15]

    Zhang F C, Deng Z H, Yan J F, Yun J N 2005 Electronic Components & Materlals 24 4 (in Chinese) [张富春、邓周虎、阎军锋、允江妮、张志勇 2005 电子元件与材料 24 4]

    [16]

    Payne M C, Teter M P, Allan D C, Arias T A, Joannopoulos J D 1992 Rev. Mod. Phys. 64 1045

    [17]

    Sorescu M, Diamandescu L, Tarabsanu-Mihaila D, Teodorescu V S 2004 J. Mat. Sci. 39 675

    [18]

    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]

    [19]

    Liu E K, Zhu B S, Luo J S 1998 Semiconductor Physics (Xi'an: Xi an Jiao tong University Press) p98, 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]

    [20]

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

    [21]

    Lee K E, Wang M S, Kim E J, Hahn S H 2009 Current Applied Physics 9 683

计量
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  • PDF下载量:  970
  • 被引次数: 0
出版历程
  • 收稿日期:  2010-04-27
  • 修回日期:  2010-07-16
  • 刊出日期:  2011-02-05

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