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Al高掺杂浓度对ZnO禁带和吸收光谱影响的第一性原理研究

侯清玉 董红英 迎春 马文

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Al高掺杂浓度对ZnO禁带和吸收光谱影响的第一性原理研究

侯清玉, 董红英, 迎春, 马文

First-principles study on the effects of high Al doped on the band gap and absorption spectrum of ZnO

Hou Qing-Yu, Dong Hong-Ying, Ying Chun, Ma Wen
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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, 建立了未掺杂与不同浓度的Al原子取代Zn原子的两种Zn1-xAlxO超胞模型,分别对模型进行了几何结构优化、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, 掺杂的Al原子浓度越大,间隙带越窄, 蓝移越弱. 计算结果和实验结果相一致.
    According to the density functional theory, using first-principles plane-wave ultrasoft pseudopotential method, we set two different kinds of Zn1-xAlxO supercell models of substituting Zn atom with Al atom and optimige the geomertries for the two models. The total density of states and the band structures are also calculated. The results show that in a range of high doping concentration, when the doping concentration of Al atoms increases, the band gap will be decrease, blue shift will decrease, which accords with the experimental results.
    • 基金项目: 国家自然科学基金(批准号: 51062012); 内蒙古自治区自然科学基金(批准号:2010MS0801, 2010BS0604) 和教育部"春晖计划"资助的课题.
    • Funds: Project supported by the National Natural Science Foundation of China (Grant No. 51062012), the Natural Science Foundation of Inner Mongolia Autonomous Region, China (Grant Nos. 2010MS0801, 2010BS0604), and the "Spring Sunshine" Project of Ministry of Education of China.
    [1]

    Srikant V, Clarke D R 1998 J. Appl. Phys. 83 5447

    [2]

    Wiff J P, Kinemuchi Y, Kaga H, Ito C, Watari K 2009 J. Eur. Ceram. Soc. 29 1413

    [3]

    Huang Y X, Cao Q X, Li Z M, Li G F, Wang Y P, Wei Y G 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]

    [4]

    Lu J G, Fujita S, Kawaharamura T, Nishinaka H, Kamada Y, Ohshima T, Ye Z Z, Zeng Y J, Zhang Y Z, Zhu L P, He H P, Zhao B H 2007 J. Appl. Phys. 101 083705

    [5]

    Kumar M, Mehra R M, Choi S Y 2009 Curr. Appl. Phys. 9 737

    [6]

    Lee K E, Wang M S, Kim E J, Hahn S H 2009 Curr. Appl. Phys. 9 683

    [7]

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

    [8]

    Zhang J K, Deng S H, Jin H 2007 Acta Phys. Sin. 56 5371 (in Chinese) [张金奎, 邓胜华, 金慧 2007 物理学报 56 5371]

    [9]

    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]

    [10]

    Ge Q H, Deng H, Chen H, Xu Z Q 2006 J. Univ. Electron. Sci. Technol. China 35 253 (in Chinese) [葛启函,邓 宏,陈 航,徐自强 2006 电子科技大学学报 35 253]

    [11]

    Xu Z Q 2006 M.S. Dissertation (Chengdu: University of Electronic Science and Technology of China) pp35-37 (in Chinese) [徐自强 2006 硕士学位论文 (成都: 电子科技大学) 第35-37页]

    [12]

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

    [13]

    Ding J J, Ma S Y, Chen H X, Shi X F, Zhou T T, Mao L M 2009 Physica B 404 2439

    [14]

    Clark S J, Segall M D, Pickard C J, Hasnip P J, Probert M I J, Refson K, Payne M C 2005 Z. Kristallogr 220 567

    [15]

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

    [16]

    Schleife A, Fuchs F, Furthmüller J 2006 Phys. Rev. B 73 245212

    [17]

    Robertson J, Xiong K, Clark S J 2006 Phys. Status Solidi B 243 2054

    [18]

    Lu J G, Fujita S, Kawaharamura T T, Nishinaka H, Kamada Y, Ohshima T 2006 Appl. Phys. Lett. 89 262107

    [19]

    Gu X Q, Zhu L P, Ye Z Z, Ma Q B, He H P, Zhang Y Z, Zhao B H 2008 Sol. Energy Mater. Sol. Cells 92 343

  • [1]

    Srikant V, Clarke D R 1998 J. Appl. Phys. 83 5447

    [2]

    Wiff J P, Kinemuchi Y, Kaga H, Ito C, Watari K 2009 J. Eur. Ceram. Soc. 29 1413

    [3]

    Huang Y X, Cao Q X, Li Z M, Li G F, Wang Y P, Wei Y G 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]

    [4]

    Lu J G, Fujita S, Kawaharamura T, Nishinaka H, Kamada Y, Ohshima T, Ye Z Z, Zeng Y J, Zhang Y Z, Zhu L P, He H P, Zhao B H 2007 J. Appl. Phys. 101 083705

    [5]

    Kumar M, Mehra R M, Choi S Y 2009 Curr. Appl. Phys. 9 737

    [6]

    Lee K E, Wang M S, Kim E J, Hahn S H 2009 Curr. Appl. Phys. 9 683

    [7]

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

    [8]

    Zhang J K, Deng S H, Jin H 2007 Acta Phys. Sin. 56 5371 (in Chinese) [张金奎, 邓胜华, 金慧 2007 物理学报 56 5371]

    [9]

    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]

    [10]

    Ge Q H, Deng H, Chen H, Xu Z Q 2006 J. Univ. Electron. Sci. Technol. China 35 253 (in Chinese) [葛启函,邓 宏,陈 航,徐自强 2006 电子科技大学学报 35 253]

    [11]

    Xu Z Q 2006 M.S. Dissertation (Chengdu: University of Electronic Science and Technology of China) pp35-37 (in Chinese) [徐自强 2006 硕士学位论文 (成都: 电子科技大学) 第35-37页]

    [12]

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

    [13]

    Ding J J, Ma S Y, Chen H X, Shi X F, Zhou T T, Mao L M 2009 Physica B 404 2439

    [14]

    Clark S J, Segall M D, Pickard C J, Hasnip P J, Probert M I J, Refson K, Payne M C 2005 Z. Kristallogr 220 567

    [15]

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

    [16]

    Schleife A, Fuchs F, Furthmüller J 2006 Phys. Rev. B 73 245212

    [17]

    Robertson J, Xiong K, Clark S J 2006 Phys. Status Solidi B 243 2054

    [18]

    Lu J G, Fujita S, Kawaharamura T T, Nishinaka H, Kamada Y, Ohshima T 2006 Appl. Phys. Lett. 89 262107

    [19]

    Gu X Q, Zhu L P, Ye Z Z, Ma Q B, He H P, Zhang Y Z, Zhao B H 2008 Sol. Energy Mater. Sol. Cells 92 343

计量
  • 文章访问数:  5935
  • PDF下载量:  756
  • 被引次数: 0
出版历程
  • 收稿日期:  2012-01-04
  • 修回日期:  2012-01-18
  • 刊出日期:  2012-08-05

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