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

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

中国物理B ›› 2011, Vol. 20 ›› Issue (2): 27102-027102.doi: 10.1088/1674-1056/20/2/027102

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

彭盛霖¹, 陈灵娜¹, 孙曙元¹, 徐慧¹, 欧阳方平²

(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; College of Chemistry and Molecular Engineering and Beijing National Laboratory for Molecular Sciences, Peking University, Beijing 100871, China

收稿日期:2010-06-11 修回日期:2010-09-17 出版日期:2011-02-15 发布日期:2011-02-15
基金资助:
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).

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

Ouyang Fang-Ping(欧阳方平)^a)b), Peng Sheng-Lin(彭盛霖)^a), Chen Ling-Na(陈灵娜)^a), Sun Shu-Yuan(孙曙元)^a), and Xu Hui(徐慧)^a)†

^a School of Physics Science and Technology, Central South University, Changsha 410083, China; ^b College of Chemistry and Molecular Engineering and Beijing National Laboratory for Molecular Sciences, Peking University, Beijing 100871, China

Received:2010-06-11 Revised:2010-09-17 Online:2011-02-15 Published:2011-02-15
Supported by:
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).

摘要/Abstract

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.

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

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.

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

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

71.15.Mb

71.20.Tx (Fullerenes and related materials; intercalation compounds) 71.55.-i (Impurity and defect levels)

欧阳方平, 彭盛霖, 陈灵娜, 孙曙元, 徐慧. Boron/nitrogen pairs Co-doping in metallic carbon nanotubes: a first-principle study[J]. 中国物理B, 2011, 20(2): 27102-027102.

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[J]. Chin. Phys. B, 2011, 20(2): 27102-027102.

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

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

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