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1,4 - 二硫醇苯、1,4 - 二甲二醇苯和4 - 硫代乙酰基联苯分子体系：在分子电子学中可能有应用的电子器件。

1,4-Dithiolbenzene, 1,4-dimethanediolbenzene and 4-thioacetylbiphenyl molecular systems: electronic devices with possible applications in molecular electronics.

作者信息

Ojeda J H, Piracón Muñoz Lina K, Guerra Pinzón Julian A, Gómez Castaño Jovanny A

机构信息

Grupo de Física de Materiales, Universidad Pedagógica y Tecnológica de Colombia Tunja 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 Colombia.

出版信息

RSC Adv. 2020 Aug 28;10(53):32127-32136. doi: 10.1039/d0ra05605g. eCollection 2020 Aug 26.

DOI:10.1039/d0ra05605g
PMID:35518157
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9056573/
Abstract

A theoretical study of the electronic transport properties of the 1,4-dithiolbenzene, 1,4-dimethanediolbenzene and 4-thioacetylbiphenyl molecules coupled to two metal contacts is carried out. The tight binding Hamiltonian approximation is applied to describe each of the molecular systems using the real space renormalization analytical method. Using Green's functions with the Landauer formalism, the transmission probability, current, shot noise and Fano factor of these three systems are calculated and analyzed in order to identify their behavior as insulators, semiconductors, or conductors, and their possible applications, such as quantum wires. The theoretical results are compared with experimental results that have been reported in the literature. The results indicate a high concordance between the results obtained by the proposed method and the experimental results.

摘要

对与两个金属接触耦合的1,4 - 二硫醇苯、1,4 - 二甲二醇苯和4 - 硫代乙酰基联苯分子的电子输运性质进行了理论研究。采用实空间重整化分析方法，应用紧束缚哈密顿近似来描述每个分子系统。利用格林函数和朗道尔形式，计算并分析了这三个系统的传输概率、电流、散粒噪声和法诺因子，以确定它们作为绝缘体、半导体或导体的行为，以及它们可能的应用，如量子线。将理论结果与文献中报道的实验结果进行了比较。结果表明，所提出的方法得到的结果与实验结果高度一致。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f0b4/9056573/7a050bbabe7c/d0ra05605g-f10.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f0b4/9056573/13805cb66b20/d0ra05605g-f1.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f0b4/9056573/970ac748abb8/d0ra05605g-f3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f0b4/9056573/19271f655b62/d0ra05605g-f4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f0b4/9056573/a9e9dfd52a4e/d0ra05605g-f5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f0b4/9056573/b95ba1227495/d0ra05605g-f6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f0b4/9056573/eef9a8037d54/d0ra05605g-f7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f0b4/9056573/6ac3c54a2b3c/d0ra05605g-f8.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f0b4/9056573/7ed7df948539/d0ra05605g-f9.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f0b4/9056573/7a050bbabe7c/d0ra05605g-f10.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f0b4/9056573/13805cb66b20/d0ra05605g-f1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f0b4/9056573/657d17788c50/d0ra05605g-f2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f0b4/9056573/970ac748abb8/d0ra05605g-f3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f0b4/9056573/19271f655b62/d0ra05605g-f4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f0b4/9056573/a9e9dfd52a4e/d0ra05605g-f5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f0b4/9056573/b95ba1227495/d0ra05605g-f6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f0b4/9056573/eef9a8037d54/d0ra05605g-f7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f0b4/9056573/6ac3c54a2b3c/d0ra05605g-f8.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f0b4/9056573/7ed7df948539/d0ra05605g-f9.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f0b4/9056573/7a050bbabe7c/d0ra05605g-f10.jpg

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