Boron/nitrogen pairs Co-doping in metallic carbon nanotubes:a first-principle study

被引：2

作者：

欧阳方平 ^{[1
,2
]}

彭盛霖 ^{[1
]}

陈灵娜 ^{[1
]}

孙曙元 ^{[1
]}

徐慧 ^{[1
]}

机构：

[1] School of Physics Science and Technology,Central South University

[2] College of Chemistry and Molecular Engineering and Beijing National Laboratory for Molecular Sciences,Peking University

来源：

Chinese Physics B | 2011年 / 02期

基金：

中央高校基本科研业务费专项资金资助; 中国博士后科学基金;

关键词：

metallic carbon nanotubes; B/N pairs doping; energy gap; first-principles;

D O I：

暂无

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

By using the first-principles calculations,the electronic structure and quantum transport properties of metallic carbon nanotubes with B/N pairs co-doping have been investigated.It is shown that the total energies of metallic carbon nanotubes are sensitive to the doping sites of the B/N pairs.The energy gaps of the doped metallic carbon nanotubes decrease with decreasing the concentration of the B/N pair not only along the tube axis but also around the tube.Moreover,the I-V characteristics and transmissions of the doped tubes are studied.Our results reveal that the conducting ability of the doped tube decreases with increasing the concentrations of the B/N pairs due to symmetry breaking of the system.This fact opens a new way to modulate band structures of metallic carbon nanotubes by doping B/N pair with suitable concentration and the novel characteristics are potentially useful in future applications.

引用

页码：420 / 425

页数：6

共 3 条

[1] Wang,W.L,Bai,X.D,Liu,K.H,Xu,Z,Golberg,D,Bando,Y,Wang,E.G. Journal of the American Chemical Society . 2006
[2] Kahaly M U,Waghmare U V. J. Phys. Chem. C . 2008
[3] Hu W K,Chu S Y,Munoz-Picone E,Boldu J L,Firth S,Franchi P,Roberts B P,Schilder A,Terrones H,GrobertN,Zhu Y Q,Terrones M,McHenry M E,Kroto H W,Walton D R M. Chemical Physics Letters . 2000

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