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首页> 外文期刊>The Journal of Chemical Physics >Time-dependent transport through molecular junctions
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Time-dependent transport through molecular junctions

机译:通过分子连接的时间依赖性运输

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摘要

We investigate transport properties of molecular junctions under two types of bias-a short time pulse or an ac bias-by combining a solution for Green's functions in the time domain with electronic structure information coming from ab initio density functional calculations. We find that the short time response depends on lead structure, bias voltage, and barrier heights both at the molecule-lead contacts and within molecules. Under a low frequency ac bias, the electron flow either tracks or leads the bias signal (resistive or capacitive response) depending on whether the junction is perfectly conducting or not. For high frequency, the current lags the bias signal due to the kinetic inductance. The transition frequency is an intrinsic property of the junctions.
机译:通过结合时域中格林函数的解和从头算密度函数计算得到的电子结构信息,我们研究了两种偏压(短时脉冲或交流偏压)下分子结的传输性质。我们发现,短时响应取决于在分子-引线接触处以及分子内部的引线结构,偏置电压和势垒高度。在低频交流偏置下,取决于结点是否导电,电子流会跟踪或超前偏置信号(电阻或电容响应)。对于高频,由于动感,电流滞后于偏置信号。跃迁频率是结的固有特性。

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