First-principles study of metallic carbon nanotubes with boron/nitrogen co-doping |
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Authors: | Chen Ling-N Ma Song-Shan OuYang Fang-Ping Xiao Jin and Xu Hui |
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Institution: | 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 |
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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. |
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Keywords: | metallic carbon nanotube B/N pairs co-doping energy gap first-principles |
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