搜索

x

留言板

尊敬的读者、作者、审稿人, 关于本刊的投稿、审稿、编辑和出版的任何问题, 您可以本页添加留言。我们将尽快给您答复。谢谢您的支持!

姓名
邮箱
手机号码
标题
留言内容
验证码

扶手椅型单壁碳纳米管中的B/N对共掺杂

徐慧 肖金 欧阳方平

引用本文:
Citation:

扶手椅型单壁碳纳米管中的B/N对共掺杂

徐慧, 肖金, 欧阳方平

Boron/nitrogen pairs doping in armchair single-walled carbon nanotubes

Xu Hui, Xiao Jin, Ouyang Fang-Ping
PDF
导出引用
  • 利用第一性原理电子结构计算方法,研究了扶手椅型单壁碳纳米管(SWCNT)的B/N对掺杂效应.研究发现,对于扶手椅型SWCNT两个不同的掺杂位点,B/N对更容易发生在与管轴线成30°角的P1位点上.B/N对的掺杂使得金属性SWCNT能隙打开,且能隙随着B/N对轴向掺杂浓度的升高而逐渐增大.同时,还发现两B/N对掺杂后SWCNT的电子结构敏感地依赖于B/N对在圆周上的相对位置,能隙随着B/N对相对距离的增大而增大.这归结于B/N对的掺入影响了原有的电荷分布,这种影响是局域的
    By performing first principles electronic structure calculations, we have revealed the effect of boron/nitrogen pairs doping in armchair single-walled carbon nanotubes (SWCNT). It is shown that for two kinds of sites in the armchair SWCNT, the doping of B/N pairs can more easily happen on the P1 site which is at 30° angle to the tube axis. An energy gap is opened in metallic SWCNT by doping B/N pairs, and the energy gap increases with raising the axial concentration of the B/N pairs. Moreover, when two couples of B/N pairs are doped in SWCNT, the electronic structure is sensitive to the relative positions of B/N pairs in the couple along the circumference of tubes. It’s due to that the original charge distribution is changed by B/N pairs doping, and the effect of B/N pairs is localized. When the distance between B/N pairs increases, the extent of the effect is increased. This result may contribute to preparing pure semiconductor and effectively controlling the electronic structure.
    • 基金项目: 国家自然科学基金(批准号:50504017)、湖南省自然科学基金(批准号:07JJ3102)和中南大学理科发展基金(批准号:08SDF02,09SDF09)资助的课题.
    [1]

    [1]Iijima S 1991 Nature 354 56

    [2]

    [2]Saito R, Sato K, Oyama Y, Jiang J, Samsonidze G G, Dresselhaus G, Dresselhaus M S 2005 Phys. Rev. B 72 1

    [3]

    [3]Meng L J, Fu C L, Lu Q H 2009 Prog. Nat. Sci. 19 801

    [4]

    [4]Zhang B X, Yang C, Feng Y F, Yu Y 2009 Acta Phys. Sin. 58 4066 (in Chinese) [张变霞、杨春、冯玉芳、余毅 2009 物理学报 58 4066]

    [5]

    [5]Yang P F, Hu J M, Ten B T, Wu F M, Jian S Y 2009 Acta Phys. Sin. 58 3331 (in Chinese) [杨培芳、胡娟梅、滕波涛、吴锋明、蒋仕宇 2009 物理学报 58 3331]

    [6]

    [6]Zhang G Y, Qi P F, Wang X R, Lu Y R, Li X L, Ryan T, Sarunya B, David M, Zhang L, Dai H J 2006 Science 314 974

    [7]

    [7]Chen G D, Wang L D, Zhang J Q, Cao D C, An B, Ding F C, Liang J K 2008 Acta Phys. Sin. 57 7164 (in Chinese) [陈国栋、王六定、张教强、曹得财、安博、丁富才、梁锦奎 2008 物理学报 57 7164 ]

    [8]

    [8]Chen Z H, Du X, Du M H, Rancken C D, Cheng H P, Andrew G R 2003 Nano Lett. 3 1245

    [9]

    [9]Hong S K, Sukmin J 2004 Phys. Rev. B 70 233411

    [10]

    ]Buonocore F 2007 Philos. Mag. Lett. 87 1097

    [11]

    ]Maeda Y, Kimura S, Kanda M, Hirashima Y, Hasegawa T, Wakahara T, Lian Y F, Nakahodo T, Tsuchiya T, Akasaka T, Lu J, Zhang X W, Gao Z X, Yu Y P, Nagase S, Kazaoui S, Minami N, Shimizu T, Tokumoto H, Saito R 2005 J. Am. Chem. Soc. 127 10287

    [12]

    ]Qiao L, Wang C, Qu C Q , Zeng Y , Yu S S, Hu X Y, Zheng W T, Jiang L Q 2009 Diam. Relat. Mater. 18 657

    [13]

    ]Wang K P, Shi C S, Zhao N Q, Du X W 2008 Acta Phys. Sin. 57 7833 (in Chinese) [王昆鹏、师春生、赵乃勤、杜希文 2008 物理学报 57 7833 ]

    [14]

    ]Xu Z, Lu W G, Wang W L, Gu C Z, Liu K H, Bai X D, Wang E G, Dai H J 2008 Adv. Mater. 20 3615

    [15]

    ]Redlich P, Loeffler J, Ajayan P M, Bill J, Aldinger F, Riihle M 1996 Chem. Phys. Lett. 260 465

    [16]

    ]Terrones M, Ajayan M, Banhart F, Blase X, Carroll D L, Charlier J C, Czerw R, Foley B, Grobert N, Kamalakaran R, Redlich P K, Rühle M, Seeger T, Terrones H 2002 Appl. Phys. A 74 355

    [17]

    ]Hsu W K, Chu S Y, Munoz-Picone E, Boldu J L, Firth S, Franchi P, Roberts B P, Schilder A, Terrones H, Grobert N, Zhu Y Q, Terrones M, McHenry M E, Kroto H W, Walton D R M 2000 Chem. Phys. Lett. 323 572

    [18]

    ]John P P, Kieron B, Matthias E 1996 Phys. Rev. Lett. 77 3865

    [19]

    ]Perdew J P, Burke K, Ernzerhof M 1998 Phys. Rev. Lett. 80 891

  • [1]

    [1]Iijima S 1991 Nature 354 56

    [2]

    [2]Saito R, Sato K, Oyama Y, Jiang J, Samsonidze G G, Dresselhaus G, Dresselhaus M S 2005 Phys. Rev. B 72 1

    [3]

    [3]Meng L J, Fu C L, Lu Q H 2009 Prog. Nat. Sci. 19 801

    [4]

    [4]Zhang B X, Yang C, Feng Y F, Yu Y 2009 Acta Phys. Sin. 58 4066 (in Chinese) [张变霞、杨春、冯玉芳、余毅 2009 物理学报 58 4066]

    [5]

    [5]Yang P F, Hu J M, Ten B T, Wu F M, Jian S Y 2009 Acta Phys. Sin. 58 3331 (in Chinese) [杨培芳、胡娟梅、滕波涛、吴锋明、蒋仕宇 2009 物理学报 58 3331]

    [6]

    [6]Zhang G Y, Qi P F, Wang X R, Lu Y R, Li X L, Ryan T, Sarunya B, David M, Zhang L, Dai H J 2006 Science 314 974

    [7]

    [7]Chen G D, Wang L D, Zhang J Q, Cao D C, An B, Ding F C, Liang J K 2008 Acta Phys. Sin. 57 7164 (in Chinese) [陈国栋、王六定、张教强、曹得财、安博、丁富才、梁锦奎 2008 物理学报 57 7164 ]

    [8]

    [8]Chen Z H, Du X, Du M H, Rancken C D, Cheng H P, Andrew G R 2003 Nano Lett. 3 1245

    [9]

    [9]Hong S K, Sukmin J 2004 Phys. Rev. B 70 233411

    [10]

    ]Buonocore F 2007 Philos. Mag. Lett. 87 1097

    [11]

    ]Maeda Y, Kimura S, Kanda M, Hirashima Y, Hasegawa T, Wakahara T, Lian Y F, Nakahodo T, Tsuchiya T, Akasaka T, Lu J, Zhang X W, Gao Z X, Yu Y P, Nagase S, Kazaoui S, Minami N, Shimizu T, Tokumoto H, Saito R 2005 J. Am. Chem. Soc. 127 10287

    [12]

    ]Qiao L, Wang C, Qu C Q , Zeng Y , Yu S S, Hu X Y, Zheng W T, Jiang L Q 2009 Diam. Relat. Mater. 18 657

    [13]

    ]Wang K P, Shi C S, Zhao N Q, Du X W 2008 Acta Phys. Sin. 57 7833 (in Chinese) [王昆鹏、师春生、赵乃勤、杜希文 2008 物理学报 57 7833 ]

    [14]

    ]Xu Z, Lu W G, Wang W L, Gu C Z, Liu K H, Bai X D, Wang E G, Dai H J 2008 Adv. Mater. 20 3615

    [15]

    ]Redlich P, Loeffler J, Ajayan P M, Bill J, Aldinger F, Riihle M 1996 Chem. Phys. Lett. 260 465

    [16]

    ]Terrones M, Ajayan M, Banhart F, Blase X, Carroll D L, Charlier J C, Czerw R, Foley B, Grobert N, Kamalakaran R, Redlich P K, Rühle M, Seeger T, Terrones H 2002 Appl. Phys. A 74 355

    [17]

    ]Hsu W K, Chu S Y, Munoz-Picone E, Boldu J L, Firth S, Franchi P, Roberts B P, Schilder A, Terrones H, Grobert N, Zhu Y Q, Terrones M, McHenry M E, Kroto H W, Walton D R M 2000 Chem. Phys. Lett. 323 572

    [18]

    ]John P P, Kieron B, Matthias E 1996 Phys. Rev. Lett. 77 3865

    [19]

    ]Perdew J P, Burke K, Ernzerhof M 1998 Phys. Rev. Lett. 80 891

计量
  • 文章访问数:  7152
  • PDF下载量:  933
  • 被引次数: 0
出版历程
  • 收稿日期:  2009-08-04
  • 修回日期:  2009-11-19
  • 刊出日期:  2010-03-05

/

返回文章
返回