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Ga掺杂对纤锌矿TM0.125Zn0.875O(TM=Be, Mg)电子结构和光学能隙的影响

郑树文 范广涵 张涛 皮辉 俆开放

Ga掺杂对纤锌矿TM0.125Zn0.875O(TM=Be, Mg)电子结构和光学能隙的影响

郑树文, 范广涵, 张涛, 皮辉, 俆开放
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  • 利用密度泛函理论的平面波超软赝势方法,对纤锌矿TM0.125Zn0.875O(TM=Be,Mg)合金和Ga掺杂TM0.125Zn0.875O的结构参数、能带、电子态密度和光学能隙进行计算和分析. 结果表明:TM0.125Zn0.875O掺入Ga容易实现并且结构更稳定. TM0.125Zn0.875O合金掺Ga 能获得很好的n型材料改性,能隙由导带底Ga 4s 态和价带顶O 2p 态决定. 由于Burstein-Moss移动和多体效应,Ga掺杂后的TM0.125Zn0.875O光学能隙变大,这与实验结果相一致. TM0.125Zn0.875O掺Ga材料可作透明导电薄膜应用到紫外和深紫外光电子器件中.
    • 基金项目: 国家自然科学基金(批准号:61176043)、广东省战略性新兴产业专项资金(批准号:2012A080304016)和华南师范大学青年教师培育基金(批准号:2012KJ018)资助的课题.
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    Aoki T, Hatanaka Y, Look D C 2000 Appl. Phys. Lett. 76 3257

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    Asmar R A, Ferblantier G, Mailly F, Gall-Borrut P, Foucaran A 2005 Thin Solid Films 473 49

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    Yang C, Li X M, Gao X D, Cao X, Yang R, Li Y Z 2011 Solid State Commun. 151 264

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    Liu W S, Chen W K, Hsueh K P 2013 J. Alloys Compd. 552 255

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    Ryu Y R, Lee T S, Lubguban J A, Corman A B, White H W, Leem J H, Han M S, Park YS, Youn C J, Kim J W 2006 Appl. Phys. Lett. 88 052103

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    Ryu Y R, Lubguban J A, Lee T S, White H W, Jeong T S, Youn C J, Kim B J 2007 Appl. Phys. Lett. 90 131115

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    Huang H C, Gilmer G H, de la Tomas D R 1998 J. Appl. Phys. 84 3636

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    Wang A J, Li S C, Wang L Y, Liu Z 2009 Chin. Phys. B 18 1674

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

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    Franz C, Giar M, Heinemann M, Czerner M, Heiliger C 2012 MRS Proceedings 1494 2013

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    Shi L B, Li R B, Cheng S, Li M B 2009 Acta Phys. Sin. 58 6446 (in Chinese) [史力斌, 李容兵, 成爽, 李明标 2009 物理学报 58 6446]

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    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]

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    Liu E K, Zhu B S, Luo J S 2003 Semiconductor Physics(Beijing: Publishing House of Electronics Industry) p111, 129 (in Chinese) [刘恩科, 朱秉升, 罗晋生 2003 半导体物理学 (北京: 电子工业出版社) 第111, 129页]

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    Mott N F 1961 Philos. Mag. 6 287

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    Han T, Meng F Y, Zhang S, Cheng X M, Oh J I 2011 J. Appl. Phys. 110 063724

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    Burstein E 1954 Phys. Rev. 93 632

    [84]

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

    [85]
  • [1]

    Service R F 1997 Science 276 5314

    [2]
    [3]

    Decremps F, Datchi F, Saitta A M, Polian A 2003 Phys. Rev. B 68 104101

    [4]
    [5]

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

    [6]
    [7]

    Asmar R A, Ferblantier G, Mailly F, Gall-Borrut P, Foucaran A 2005 Thin Solid Films 473 49

    [8]

    Kim G, Bang J, Kim Y, Rout S K, Woo S I 2009 Appl. Phys. A 97 21

    [9]
    [10]

    Yang W, Liu Z, Peng D L, Zhang F, Huang H, Xie Y, Wu Z 2009 Appl. Surf. Sci. 255 5669

    [11]
    [12]
    [13]

    Wu F, Fang L, Pan Y J, Zhou K, Ruan H B, Liu G B, Kong C Y 2011 Thin Solid Films 520 703

    [14]
    [15]

    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

    [16]
    [17]

    Khranovskyy V, Grossner U, Lazorenko V, Lashkarev G, Svensson B G, Yakimova R 2006 Superlattices Microstruct 39 275

    [18]
    [19]

    Li Z Z, Chen Z Z, Huang W, Chang S H, Ma X M, 2011 Appl. Surf. Sci. 57 8486

    [20]
    [21]

    Hsueh K P, Tun C J, Chiu H C, Huang Y P, Chi G C 2010 J. Vac. Sci. Technol. B 28 720

    [22]
    [23]

    Zhang L Q, Ye Z Z, Huang J Y, Lu B, He H P, Lu J G, Zhang Y Z, Jiang J, Zhang J, Wu K W, Zhang W G 2011 J. Alloys Compd. 509 7405

    [24]
    [25]

    Bhattacharya P, Das R R, Katiyar R S 2004 Thin Solid Films 447 564

    [26]

    Yang C, Li X M, Gao X D, Cao X, Yang R, Li Y Z 2011 Solid State Commun. 151 264

    [27]
    [28]
    [29]

    Liu W S, Chen W K, Hsueh K P 2013 J. Alloys Compd. 552 255

    [30]
    [31]

    Ryu Y R, Lee T S, Lubguban J A, Corman A B, White H W, Leem J H, Han M S, Park YS, Youn C J, Kim J W 2006 Appl. Phys. Lett. 88 052103

    [32]

    Ryu Y R, Lubguban J A, Lee T S, White H W, Jeong T S, Youn C J, Kim B J 2007 Appl. Phys. Lett. 90 131115

    [33]
    [34]

    Xu X G, Zhang D L, Wu Y, Zhang X, Li X Q, Yang H L, Jiang Y 2012 Rare Metals 31 107

    [35]
    [36]

    Zhang D L, Xu X G, Wang W, Zhang X, Yang H L, Wu Y, Ma C, Jiang Y 2012 Rare Metals 31 112

    [37]
    [38]
    [39]

    Lou J Y, Jiang X S, Xu T J, Liang D L, Jiao F J, Gao L 2012 Rare Metals 31 507

    [40]
    [41]

    Kim W J, Leem T H, Han M S, Park I M, Ryu Y R, Lee T S 2006 J. Appl. Phys. 99 096104

    [42]

    Huang H C, Gilmer G H, de la Tomas D R 1998 J. Appl. Phys. 84 3636

    [43]
    [44]

    Segall M D, Lindan P J D, Probert M 2002 J. Phys. Cond. Matt. 14 2717

    [45]
    [46]

    Perdew J, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865

    [47]
    [48]
    [49]

    Vanderbilt D 1990 Phys. Rev. B 41 7892

    [50]
    [51]

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

    [52]
    [53]

    Fischer T H, Almlof J 1992 J. Phys. Chem. 96 9768

    [54]
    [55]

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

    [56]
    [57]

    Tang X, L H F, Ma C Y, Zhao J J, Zhang Q Y 2008 Acta Phys. Sin. 57 1066 (in Chinese) [唐鑫, 吕海峰, 马春雨, 赵纪军, 张庆瑜 2008 物理学报 57 1066]

    [58]

    Su X Y, Si P P, Hou Q Y, Kong X L, Cheng W 2009 Phys. B: Condens. Matter 404 1794

    [59]
    [60]

    Yang K S, Dai Y, Huang B B 2008 Chem. Phys. Lett. 456 71

    [61]
    [62]

    Zhang Y, Shao X H, Wang C Q 2010 Acta Phys. Sin. 59 5652 (in Chinese) [张云, 邵晓红, 王治强 2010 物理学报 59 5652]

    [63]
    [64]

    Yoo Y Z, Jin Z W, Chikyow T, Fukumura T, Kawasaki M, Koinuma H 2002 Appl. Phys. Lett. 81 3798

    [65]
    [66]
    [67]

    Wang A J, Li S C, Wang L Y, Liu Z 2009 Chin. Phys. B 18 1674

    [68]

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

    [69]
    [70]

    Franz C, Giar M, Heinemann M, Czerner M, Heiliger C 2012 MRS Proceedings 1494 2013

    [71]
    [72]

    Shi L B, Li R B, Cheng S, Li M B 2009 Acta Phys. Sin. 58 6446 (in Chinese) [史力斌, 李容兵, 成爽, 李明标 2009 物理学报 58 6446]

    [73]
    [74]

    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]

    [75]
    [76]

    Liu E K, Zhu B S, Luo J S 2003 Semiconductor Physics(Beijing: Publishing House of Electronics Industry) p111, 129 (in Chinese) [刘恩科, 朱秉升, 罗晋生 2003 半导体物理学 (北京: 电子工业出版社) 第111, 129页]

    [77]
    [78]

    Mott N F 1961 Philos. Mag. 6 287

    [79]
    [80]

    Han T, Meng F Y, Zhang S, Cheng X M, Oh J I 2011 J. Appl. Phys. 110 063724

    [81]
    [82]
    [83]

    Burstein E 1954 Phys. Rev. 93 632

    [84]

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

    [85]
  • 引用本文:
    Citation:
计量
  • 文章访问数:  1893
  • PDF下载量:  413
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出版历程
  • 收稿日期:  2013-11-27
  • 修回日期:  2014-01-14
  • 刊出日期:  2014-04-05

Ga掺杂对纤锌矿TM0.125Zn0.875O(TM=Be, Mg)电子结构和光学能隙的影响

  • 1. 华南师范大学光电子材料与技术研究所, 微纳光子功能材料与器件重点实验室, 广州 510631
    基金项目: 

    国家自然科学基金(批准号:61176043)、广东省战略性新兴产业专项资金(批准号:2012A080304016)和华南师范大学青年教师培育基金(批准号:2012KJ018)资助的课题.

摘要: 利用密度泛函理论的平面波超软赝势方法,对纤锌矿TM0.125Zn0.875O(TM=Be,Mg)合金和Ga掺杂TM0.125Zn0.875O的结构参数、能带、电子态密度和光学能隙进行计算和分析. 结果表明:TM0.125Zn0.875O掺入Ga容易实现并且结构更稳定. TM0.125Zn0.875O合金掺Ga 能获得很好的n型材料改性,能隙由导带底Ga 4s 态和价带顶O 2p 态决定. 由于Burstein-Moss移动和多体效应,Ga掺杂后的TM0.125Zn0.875O光学能隙变大,这与实验结果相一致. TM0.125Zn0.875O掺Ga材料可作透明导电薄膜应用到紫外和深紫外光电子器件中.

English Abstract

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