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

被引:7
|
作者
Ouyang Fang-Ping [1 ,2 ,3 ]
Peng Sheng-Lin [1 ]
Chen Ling-Na [1 ]
Sun Shu-Yuan [1 ]
Xu Hui [1 ]
机构
[1] Cent South Univ, Sch Phys Sci & Technol, Changsha 410083, Peoples R China
[2] Peking Univ, Coll Chem & Mol Engn, Beijing 100871, Peoples R China
[3] Peking Univ, Beijing Natl Lab Mol Sci, Beijing 100871, Peoples R China
基金
中国博士后科学基金;
关键词
metallic carbon nanotubes; B/N pairs doping; energy gap; first-principles; GENERALIZED GRADIENT APPROXIMATION; DOPED CARBON;
D O I
10.1088/1674-1056/20/2/027102
中图分类号
O4 [物理学];
学科分类号
0702 ;
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
收藏
页数:6
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