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噻吩环分子线中的电流波动。

Current's Fluctuations through Molecular Wires Composed of Thiophene Rings.

机构信息

Grupo de Física de Materiales, Facultad de Ciencias, Universidad Pedagógica y Tecnológica de Colombia, Tunja, Boyacá 050030, Colombia.

Laboratorio de Química Teórica y Computacional, Grupo de Investigación Química-Física Molecular y Modelamiento Computacional (QUIMOL), Facultad de Ciencias, Universidad Pedagógica y Tecnológica de Colombia, Tunja, Boyacá 050030, Colombia.

出版信息

Molecules. 2018 Apr 11;23(4):881. doi: 10.3390/molecules23040881.

DOI:10.3390/molecules23040881
PMID:29641471
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC6017330/
Abstract

We study theoretically the electronic transport and quantum fluctuations in single-molecule systems using thiophene rings as integrated elementary functions, as well as the dependence of these properties with the increase of the coupled rings, i.e., as a quantum wire. In order to analyze the current flow through these molecular systems, the thiophene rings are considered to be connected to metal contacts, which, in general terms, will be related to the application of voltages (bias voltages or gate voltages) to generate non-equilibrium behavior between the contacts. Due to the nonlinear behavior that is generated when said voltages are applied, it is possible to observe quantum fluctuations in the transport properties of these molecular wires. For the calculation of the transport properties, we applied a tight-binding approach using the Landauer-Büttiker formalism and the Fischer-Lee relationship, by means of a semi-analytic Green's function method within a real-space renormalization (decimation procedure). Our results showed an excellent agreement with results using a tight-binding model with a minimal number of parameters reported so far for these molecular systems.

摘要

我们使用噻吩环作为集成的基本单元，从理论上研究了单分子系统中的电子输运和量子涨落，以及这些性质随耦合环（即量子线）数量增加的变化。为了分析通过这些分子系统的电流，噻吩环被认为与金属接触相连，通常情况下，这与施加电压（偏置电压或栅极电压）以在接触之间产生非平衡行为有关。由于施加所述电压会产生非线性行为，因此可以观察到这些分子线的输运性质中的量子涨落。对于输运性质的计算，我们使用紧束缚方法，采用 Landauer-Büttiker 形式和 Fischer-Lee 关系，通过半解析格林函数方法在实空间重整化（约简程序）内进行。我们的结果与使用迄今为止针对这些分子系统报告的最小参数数量的紧束缚模型的结果非常吻合。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c7b9/6017330/b1a8264e5b7d/molecules-23-00881-g009.jpg
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