Zhao Peng et al 2011 Chinese Phys. Lett. 28 047301 doi:10.1088/0256-307X/28/4/047301
Zhao Peng (赵朋)1, Liu De-Sheng (刘德胜)2,3, Zhang Ying (张英)1, Wang Pei-Ji (王培吉)1 and Zhang Zhong (张仲)1
Show affiliationsBased 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.
85.65.+h Molecular electronic devices
73.23.-b Electronic transport in mesoscopic systems
71.15.Mb Density functional theory, local density approximation, gradient and other corrections
Condensed matter: electrical, magnetic and optical
Issue 4 (April 2011)
Received 14 September 2010
Zhao Peng (赵朋) et al 2011 Chinese Phys. Lett. 28 047301
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