First-principles study of metallic carbon nanotubes with boron/nitrogen co-doping

doi:10.1088/1674-1056/20/1/017103

Abstract Using the first-principles calculations, we investigate the electronic band structure and the quantum transport properties of metallic carbon nanotubes (MCNTs) with B/N pair co-doping. The results about formation energy show that the B/N pair co-doping configuration is a most stable structure. We find that the electronic structure and the transport properties are very sensitive to the doping concentration of the B/N pairs in MCNTs, where the energy gaps increase with doping concentration increasing both along the tube axis and around the tube, because the mirror symmetry of MCNT is broken by doping B/N pairs. In addition, we discuss conductance dips of the transmission spectrum of doped MCNTs. These unconventional doping effects could be used to design novel nanoelectronic devices.

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

Received: 04 November 2009
Revised: 17 January 2010
Accepted manuscript online:

PACS:	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	71.55.-i	(Impurity and defect levels)
	73.22.-f	(Electronic structure of nanoscale materials and related systems)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 10325415 and 50504017), the Natural Science Foundation of Hunan Province, China (Grant No. 07JJ3102), the Scientific Research Fund of Hunan Provincial Education Department, China (Grant No. 10C1171), and the Science Development Foundation of Central South University, China (Grant Nos. 08SDF02 and 09SDF09).

Cite this article:

Chen Ling-Na(陈灵娜), Ma Song-Shan(马松山), OuYang Fang-Ping(欧阳芳平), Xiao Jin(肖金), and Xu Hui(徐慧) First-principles study of metallic carbon nanotubes with boron/nitrogen co-doping 2011 Chin. Phys. B 20 017103

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First-principles study of metallic carbon nanotubes with boron/nitrogen co-doping

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