Boron/nitrogen pairs Co-doping in metallic carbon nanotubes: a first-principle study |
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Authors: | Ouyang Fang-Ping Peng Sheng-Lin Chen Ling-N Sun Shu-Yuan and Xu Hui |
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Institution: | 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 |
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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. |
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Keywords: | metallic carbon nanotubes B/N pairs doping energy gap first-principles |
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