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Cd:O共掺杂AlN的电子结构和p型特性研究

高小奇 郭志友 曹东兴 张宇飞 孙慧卿 邓贝

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Cd:O共掺杂AlN的电子结构和p型特性研究

高小奇, 郭志友, 曹东兴, 张宇飞, 孙慧卿, 邓贝

Study of the electronic structure and the properties of p-type doping in Cd:O codoped AlN

Gao Xiao-Qi, Guo Zhi-You, Cao Dong-Xing, Zhang Yu-Fei, Sun Hui-Qing, Deng Bei
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  • 为研究Cd:O共掺杂纤锌矿AlN的p型特性,进而揭示导致纤锌矿AlN空穴浓度增加的机理,对Cd:O共掺杂AlN进行了基于密度泛函理论的第一性原理研究.通过计算Cdn-O(n=1,2,3,4)复合体掺杂AlN的结合能,发现Cd:O在AlN中可以稳定存在,共掺杂提高了Cd在AlN中的固溶度.分析Cd和Cd2-O掺杂AlN体系的激活能,发现Cd2-O的激活能比Cd减小0.21 eV,表明Cd2-O的空穴浓度比单掺Cd大约提高
    In order to investigate the properties of the p-type doping and reveal the mechanism of the hole concentration increasing after Cd:O codoping of wurtizite AlN,we have carried out first-principles calculations based on density-functional theory (DFT) for wurtizite AlN system. By calculating the binding energy of the Cdn-O(n=1,2,3,4)complex codoped AlN we found that Cd:O can be stabilized and the solubility of Cd can be increased in the system. We analysed the activation energies of the Cd and Cd2-O doped AlN and found that the activation energy of Cd2-O was decreased by 0.21 eV from that of Cd,which showed that the hole concentration of Cd2-O doped system was raised 103 times as that of Cd. We compared the band structures and densities of states,and found that the electrons of Cd atom on the 4d orbit moving to 2p orbit of N atom results in that the impurity levels which appeared near the Fermi level always occupy the highest valence band. Increasing the number of Cd atoms,the holes can occupy more states. In order to reduce the combining probability of Cd and O,hence,to enhance the Cd-N covalent characteristics and improve the hole concentration,it is important to control properly the concentrations of Cd and O.
    • 基金项目: 国家自然科学基金(批准号:10674051,60877069),广东省科技攻关计划(批准号:2007A010500011,2008B010200041)资助的课题.
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    ] Zhang Y,Liu W,Niu H B 2008 Phys. Rev. B 77 035201

    [26]

    ]Katayama-Yoshida H,Kato R,Yamamoto T 2001 J. Cryst. Growth 231 429

    [27]

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  • [1]

    [1]Taniyasu Y,Kasu M,Makimoto T 2006 Nature 441 25

    [2]

    [2] Monemar B,Mater J 1999 Sci.:Mater.Electron 10 227

    [3]

    [3] VandeWalle C G,Stampfl C,Neugebauer J 1998 J. Cryst. Growth 189-190 505

    [4]

    [4] Korotkov R Y,Gregie J M,Wessels B W 2002 Opto-Electron.Rev. 10 244

    [5]

    [5] Wu R Q,Shen L,Yang M,Sha Z D,Cai Y Q,Feng Y P 2008 Phys. Rev. B 77 073203

    [6]

    [6] Alex Zunger 2003 Appl. Phys. Lett. 83 59

    [7]

    [7] Korotkov R Y,Gregie J M,Wessels B W 2001 Appl. Phys. Lett. 78 222

    [8]

    [8] Tetsuya Akasaka,Toshiki Makimoto 2006 Appl. Phys. Lett. 88 041902

    [9]

    [9] Segall M D,Lindan P,Probet M J,Pickard C J,Hasnip P J,Clark S J,Payne M C 2002 J. Phys. Condens. Matter 14 2717

    [10]

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

    [11]

    ] Anderson Janotti,David Segev,Van de Walle C G 2006 Phys. Rev. B 74 045202

    [12]

    ] Duan M Y,Xu M,Zhou H P,Shen Y B,Chen Q Y,Ding Y C,Zhu W J 2007 Acta Phys. Sin. 56 5359 (in Chinese) [段满益、徐明、周海平、沈益斌、陈青云、丁迎春、祝文军 2007 物理学报 56 5359]

    [13]

    ] Sham L J,Schluter M 1983 Phys. Rev. Lett. 51 1888

    [14]

    ] Anisimov V I,Aryasetiawan F,Lichtenstein A I 1997 J. Phys.:Condens. Matter 9 767

    [15]

    ] Shen Y B,Zhou X,Xu M,Ding Y C,Duan M Y,Linghu R F,Zhou W J 2007 Acta Phys. Sin. 56 3440 (in Chinese) [沈益斌、周勋、徐明、丁迎春、段满益、令狐荣锋、祝文军 2007物理学报 56 3440]

    [16]

    ] Van de Walle C G,Neugebauer J 2004 J. Appl. Phys. 95 3851

    [17]

    ] Fara A,Bernardini F,Fiorentini V 1999 J. Appl. Phys. 85 2001

    [18]

    ] Nam K B,Nakarmi M L,Li J,Lin J Y,Jiang H X 2003 Appl. Phys. Lett. 83 878

    [19]

    ] Nakarmi M L,Nepal N,Ugolini C,Altahtamouni T M,Lin J Y,Jiang H X 2006 Appl. Phys. Lett. 89 152120

    [20]

    ] Fiorentini V,Bernardini F,Bosin A,Vanderbilt D,in Proceedings of the 23rd International Conference on the Physics of Semiconductors,edited by M.Scheffler and R. Zimmermann(World Scientific,Singapore,1996) p2877

    [21]

    ] Wang H,Chen A B 2001 Phys. Rev. B 63 125212

    [22]

    ] Ilegems M,Dingle R,Logan R A 1972 J. Appl. Phys. 43 3797

    [23]

    ] Ding S F,Fan G H,Li S T,Xiao B 2007 Acta Phys. Sin. 56 4062 (in Chinese) [丁少峰、范广涵、李述体、肖冰 2007 物理学报 56 4062]

    [24]

    ] Ye H G,Chen G D,Zhu Y Z,Zhang J W 2007 Acta Phys. Sin. 56 5376 (in Chinese) [耶红刚、陈光德、竹有章、张俊武 2007 物理学报 56 5376]

    [25]

    ] Zhang Y,Liu W,Niu H B 2008 Phys. Rev. B 77 035201

    [26]

    ]Katayama-Yoshida H,Kato R,Yamamoto T 2001 J. Cryst. Growth 231 429

    [27]

    ] Yamamoto T Y,Katayama-Yoshida H 1998 J. Cryst. Growth 189-190 532

    [28]

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

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出版历程
  • 收稿日期:  2009-04-17
  • 修回日期:  2009-08-30
  • 刊出日期:  2010-05-15

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