CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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Rectifying Properties of a Nitrogen/Boron-Doped Capped-Carbon-Nanotube-Based Molecular Junction |
ZHAO Peng1**, LIU De-Sheng2,3, ZHANG Ying1, WANG Pei-Ji1, ZHANG Zhong1
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1School of Science, University of Jinan, Jinan 250022
2School of Physics, Shandong University, Jinan 250100
3Department of Physics, Jining University, Qufu 273155
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Cite this article: |
ZHAO Peng, LIU De-Sheng, ZHANG Ying et al 2011 Chin. Phys. Lett. 28 047301 |
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Abstract Based on the non-equilibrium Green's function method and first-principles density functional theory calculations, we investigate the electronic transport properties of a nitrogen/boron-doped capped-single-walled carbon-nanotube-based molecular junction. Obvious rectifying behavior is observed and it is strongly dependent on the doping site. The best rectifying performance can be carried out when the nitrogen/boron atom dopes at a carbon site in the second layer. Moreover, the rectifying performance can be further improved by adjusting the distance between the C60 nanotube caps.
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Keywords:
73.23.-b
85.65.+h
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Received: 14 September 2010
Published: 29 March 2011
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PACS: |
73.23.-b
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(Electronic transport in mesoscopic systems)
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85.65.+h
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(Molecular electronic devices)
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