Acta Phys. -Chim. Sin. ›› 2016, Vol. 32 ›› Issue (6): 1453-1459.doi: 10.3866/PKU.WHXB201603172

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Effect of Rotation on the Electronic Transport Properties of a Molecular Device

Fang XIE1,Xing-Tang ZHANG2,Zhi-Qiang FAN2,*(),Xiao-Jiao ZHANG1,Ji-Hai YU1,Hua XU1,Yu-Fang CHU1   

  1. 1 School of Physics Science and Engineering Technology, Yichun University, Yichun 336000, Jiangxi Province, P.R.China
    2 School of Physics and Electronic Science, Changsha University of Science and Technology, Changsha 410114, P.R.China)
  • Received:2015-12-18 Published:2016-06-03
  • Contact: Zhi-Qiang FAN
  • Supported by:
    The project was supported by the National Natural Science Foundation of China(61201080);Hunan Provincial Natural Science Foundation of China(2015JJ2013);Scientific Research Fund of Hunan Provincial Education Department, China(15A004);Jiangxi Provincial Natural Science Foundationof China(20122BAB212009);Scientific Research Fund of Jiangxi Provincial Education Department of China(GJJ12601)


Using nonequilibrium Green′s functions in combination with density-functional theory,we investigate the electronic transport properties of a molecular motor device.The calculations show that the transport behavior of the device is sensitive to the rotational orientation of the rotor component.As the angle between the rotor and the stator is varied between 30° and 150°,the conductance of the molecular device oscillates between high and low.Moreover,when the rotor revolves to become vertically aligned with the stator,the current-voltage characteristics of the device display nonlinear behavior.The current decreases when the bias voltage is increased beyond 2.4 V and displays negative differential resistance behavior.

Key words: Nonequilibrium Green′s functions, Density functional theory, Electronic transport, Negative differential resistance behavior


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