Chin. Phys. Lett.  2011, Vol. 28 Issue (4): 047301    DOI: 10.1088/0256-307X/28/4/047301
CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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
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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.
Keywords: 73.23.-b      85.65.+h     
Received: 14 September 2010      Published: 29 March 2011
PACS:  73.23.-b (Electronic transport in mesoscopic systems)  
  85.65.+h (Molecular electronic devices)  
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https://cpl.iphy.ac.cn/10.1088/0256-307X/28/4/047301       OR      https://cpl.iphy.ac.cn/Y2011/V28/I4/047301
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ZHAO Peng
LIU De-Sheng
ZHANG Ying
WANG Pei-Ji
ZHANG Zhong
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