Image effects in transport at metal-molecule interfaces.
Image effects in transport at metal-molecule interfaces.
复制标题
金属分子界面传输中的图像效应。
DOI：
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发表时间：
2015
影响因子：
4.4
通讯作者：
J. Thijssen
中科院分区：
文献类型：
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作者：
C. Verzijl;J. A. C. Gil;M. Perrin;Diana Dulić;H. V. D. Zant;J. Thijssen
我们提出了一种方法，将图像电荷效应的电荷传输通过分子器件的描述。一个简单的模型使我们能够计算的调整的运输水平，由于电极的极化电荷被添加到和删除的分子。为此，我们使用两个金属电极之间的分子在几个电荷状态，而不是在气相中的电荷分布，从密度泛函理论为基础的传输代码。这使我们能够有效地模拟图像电荷效应，这是理解分子输运实验所必需的能级位移和间隙重整化。我们将该方法应用于苯二胺分子，并将我们的结果与基于气相电荷的标准方法进行比较。最后，我们给出了一个详细的说明，我们的方法卟啉衍生物设备最近的实验研究佩兰等人的应用。8，282（2013）]，其证明了在对通过分子结的传输进行建模时考虑图像电荷效应的重要性。
We present a method for incorporating image-charge effects into the description of charge transport through molecular devices. A simple model allows us to calculate the adjustment of the transport levels, due to the polarization of the electrodes as charge is added to and removed from the molecule. For this, we use the charge distributions of the molecule between two metal electrodes in several charge states, rather than in gas phase, as obtained from a density-functional theory-based transport code. This enables us to efficiently model level shifts and gap renormalization caused by image-charge effects, which are essential for understanding molecular transport experiments. We apply the method to benzene di-amine molecules and compare our results with the standard approach based on gas phase charges. Finally, we give a detailed account of the application of our approach to porphyrin-derivative devices recently studied experimentally by Perrin et al. [Nat. Nanotechnol. 8, 282 (2013)], which demonstrates the importance of accounting for image-charge effects when modeling transport through molecular junctions.