中国物理B ›› 2011, Vol. 20 ›› Issue (1): 17103-017103.doi: 10.1088/1674-1056/20/1/017103

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

马松山1, 欧阳芳平1, 肖金1, 徐慧1, 陈灵娜2   

  1. (1)School of Physics Science and Technology, Central South University, Changsha 410083, China; (2)School of Physics Science and Technology, Central South University, Changsha 410083, China;School of Computer Science and Technology, University of South China, Hengyang 421001, China
  • 收稿日期:2009-11-04 修回日期:2010-01-17 出版日期:2011-01-15 发布日期:2011-01-15
  • 基金资助:
    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).

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

Chen Ling-Na(陈灵娜)a)b), Ma Song-Shan(马松山) a), OuYang Fang-Ping(欧阳芳平)a), Xiao Jin(肖金)a), and Xu Hui(徐慧) a)†   

  1. a School of Physics Science and Technology, Central South University, Changsha 410083, China; b School of Computer Science and Technology, University of South China, Hengyang 421001, China
  • Received:2009-11-04 Revised:2010-01-17 Online:2011-01-15 Published:2011-01-15
  • Supported by:
    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).

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摘要： 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.

关键词: metallic carbon nanotube, B/N pairs co-doping, energy gap, first-principles

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.

Key words: metallic carbon nanotube, B/N pairs co-doping, energy gap, first-principles

中图分类号:  (Density functional theory, local density approximation, gradient and other corrections)

  • 71.15.Mb
71.55.-i (Impurity and defect levels) 73.22.-f (Electronic structure of nanoscale materials and related systems)