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金纳米线接触构型相关的双重负微分电阻与整流效应

李永辉 闫强 周丽萍 韩琴

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金纳米线接触构型相关的双重负微分电阻与整流效应

李永辉, 闫强, 周丽萍, 韩琴

Gold nanowire tip-contact-related negative differential resistance twice and the rectification effects

Li Yong-Hui, Yan Qiang, Zhou Li-Ping, Han Qin
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  • 运用第一性原理密度泛函理论(DFT)和非平衡格林函数(NEGF)方法, 研究了[111]Au纳米线与1, 4-二硫苯酚(DTB)构成的分子结的电子输运性质. 构建并优化不同的Au-DTB接触构型, 计算发现: 尖端顶位构型最利于电流输运; 非对称构型大多具有很好的整流特性(最大整流比为25.6); 部分结构出现双重负微分电阻(NDR)效应. 分析表明, 整流效应主要源于非对称接触构型两端S-Au键的稳定性差别; 尖端金原子与硫原子的耦合能级中, 近费米面的能级对低压区电子传输起主要作用; 电压增大, 离费米面较远的能级对输运起主导作用, DTB的本征能级也逐渐参与, 这一转变致使电流出现两峰一谷的双重NDR效应.
    Electron transport properties of molecular junctions formed by 1, 4-dithiolbenzene(DTB) coupled to [1,1,1] Au nanowires are investigated by using the method of non-equilibrium Green's functions based on first-principle density functional theory. Different S-Au contact configurations are constructed and optimized. The junction with tip-type Au electrode top binding to a thio (S) atom is illustrated by the best configuration for electron transport. Juntions with asymmetric electrode-DTB contact show excellent rectifying performance (the largest rectification ratio being 25.6). Other junctions display negative differential resistance (NDR) effect twice. Analysis shows that the rectifying effect may originate from the difference between the stabilities of S-Au contact modes at both sides. Molecular orbitals including the tip Au atoms are calculated. In low bias region, the orbitals near the Fermi energy dominate the electrons transmission; while, as the bias increases, those apart from the Fermi energy contribute to the transport, along with the DTB eigen-level. During the whole process, the locations and amplitude of transmission vary with bias voltage and I/V curves show two peaks, resulting in twice-NDR effect.
    • 基金项目: 国家自然科学基金(批准号:11274238, 11104197)、江苏省高校“青蓝工程”项目和国家级大学生创新创业训练计划(批注号: 201310285016Z)资助的课题.
    • Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 11274238, 11104197), and the Qing Lan Project of Jiangsu Higher Education institutions, National Undergraduate Innovation and Entrepreneurship Training Projects, China (Grant No. 201310285016Z).
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    [20]

    Luca Sementa, Andrea Marini, Giovanni Barcaro, Fabio R. Negreiros, and Alessandro Fortunelli 2014 ACS Photonics 1 315

    [21]

    Ci X T, Wu B T, Song M, Chen G X, Liu Y, Wu E, Zeng H P 2014 Chin. Phys. B 23 097303

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出版历程
  • 收稿日期:  2014-06-26
  • 修回日期:  2014-10-09
  • 刊出日期:  2015-03-05

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