First-principles investigation on B/N co-doping of metallic carbon nanotubes |
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Authors: | L.N. Chen F.P. OuYang X.Z. Wu H. Xu |
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Affiliation: | 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 |
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Abstract: | Using the first-principles study, we calculate the electronic band structure of metallic carbon nanotubes (MCNTs) with B/N co-doping. We show the formation energies which suggest that the B/N co-doping configuration is the energetically stable structure. We find that the electronic structure properties depend on the doping concentration of MCNTs, as well as the doping position. Energy gap opens rapidly when the symmetry breaking of MCNTs happens. These unconventional doping effects could be used to design novel nanoelectronic devices. |
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Keywords: | Metallic carbon nanotube B/N co-doping Energy gap First-principles |
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