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
1School of Science, University of Jinan, Jinan 250022 2School of Physics, Shandong University, Jinan 250100 3Department of Physics, Jining University, Qufu 273155
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
1School of Science, University of Jinan, Jinan 250022 2School of Physics, Shandong University, Jinan 250100 3Department of Physics, Jining University, Qufu 273155
摘要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.
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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2011, Vol. 28 
