物理化学学报 >> 2016, Vol. 32 >> Issue (6): 1453-1459.doi: 10.3866/PKU.WHXB201603172

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分子旋转对分子器件电子输运性质的影响

谢芳1,张杏堂2,范志强2,*(),张小姣1,余济海1,许华1,褚玉芳1   

  1. 1 宜春学院物理科学与工程技术学院,江西宜春336000
    2 长沙理工大学物理与电子科学学院,长沙410114
  • 收稿日期:2015-12-18 发布日期:2016-06-03
  • 通讯作者: 范志强 E-mail:fan0221@163.com
  • 基金资助:
    国家自然科学基金(61201080);湖南省自然科学基金(2015JJ2013);湖南省教育厅科技项目(15A004);江西省自然科学基金(20122BAB212009);江西省教育厅科技项目(GJJ12601)

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 E-mail:fan0221@163.com
  • 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)

摘要:

利用基于非平衡格林函数和密度泛函理论相结合的第一性原理计算方法,研究了一种可旋转分子跨接在金电极上的电子输运性质。计算结果表明:分子中的转子与定子间的旋转角度可以有效调控分子器件的电子输运性质。当夹角从30°变化到150°,分子器件的导电性呈现出增强、减弱的震荡变化。此外,当夹角变化到90°,分子器件的电流电压曲线打破其他角度呈现的线性变化特性,其电流值在2.4 V以后随着电压的增大而减小,表现出强烈的负微分电阻效应。

关键词: 非平衡格林函数, 密度泛函理论, 电子输运, 负微分电阻效应

Abstract:

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

MSC2000: 

  • O641