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

doi:10.1088/1674-1056/20/2/027102

Abstract 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.

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

Received: 11 June 2010
Revised: 17 September 2010
Accepted manuscript online:

PACS:	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	71.20.Tx	(Fullerenes and related materials; intercalation compounds)
	71.55.-i	(Impurity and defect levels)

Fund: Project supported by the Major Research Plan from the Ministry of Science and Technology of China (Grant No. 2011CB921900), the China Postdoctoral Science Special Foundation (Grant No. 201003009), the China Postdoctoral Science Foundation (Grant No. 20090460145), the Fundamental Research Funds for the Central Universities (Grant No. 201012200053), and the Science and Technology Program of Hunan Province of China (Grant No. 2010DFJ411).

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Ouyang Fang-Ping(欧阳方平), Peng Sheng-Lin(彭盛霖), Chen Ling-Na(陈灵娜), Sun Shu-Yuan(孙曙元), and Xu Hui(徐慧) Boron/nitrogen pairs Co-doping in metallic carbon nanotubes: a first-principle study 2011 Chin. Phys. B 20 027102

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

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