Electron transport behavior of quinoidal heteroacene-based junctions: effective electron-transport pathways and quantum interference.
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Publication Date
2018-11-21Journal Title
Phys Chem Chem Phys
ISSN
1463-9076
Publisher
Royal Society of Chemistry (RSC)
Volume
20
Issue
45
Pages
28860-28870
Language
eng
Type
Article
This Version
AM
Physical Medium
Print
Metadata
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Cheng, N., Chen, F., Durkan, C., Wang, N., He, Y., & Zhao, J. (2018). Electron transport behavior of quinoidal heteroacene-based junctions: effective electron-transport pathways and quantum interference.. Phys Chem Chem Phys, 20 (45), 28860-28870. https://doi.org/10.1039/c8cp05901b
Abstract
The electron transport behavior through a series of molecular junctions composed of tetracene (TC) and S/O substituted-TC (S/O-TC) has been studied using density functional theory (DFT) combined with the non-equilibrium Green's function (NEGF) method. The unique transport behavior has been interpreted using correlated quantum interference and electron transport pathway models. In the TC system, two dominant electron transfer channels exist as demonstrated by a detailed transmission pathway analysis. In the substituted S/O-TC systems, the electron transport behavior is regulated through either constructive or destructive quantum interference due to the existence of additional p-electrons, leading to a significant diversity of current-voltage curves. Compared to the TC molecule in the bias region from 0 to 1.0 V, an α-connected molecular junction exhibits a greater current, whereas a β-connected molecular junction shows a smaller current. The substitution with O and S atoms shows a minor effect on the conductance of the molecular junctions. In order to clarify the role of heteroatoms, a series of artificial models designed by removing specific sulfur and carbon atoms in α-S-TC have been investigated in detail. The results have demonstrated that only the S heteroatom on one side of the molecule contributes to the junction conductivity through constructive quantum interference. It has also been observed that current exchange occurs between the two electron transfer channels.
Identifiers
External DOI: https://doi.org/10.1039/c8cp05901b
This record's URL: https://www.repository.cam.ac.uk/handle/1810/286499
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