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dc.contributor.authorCheng, Naen
dc.contributor.authorChen, Fengen
dc.contributor.authorDurkan, Colmen
dc.contributor.authorWang, Nanen
dc.contributor.authorHe, Yuanyuanen
dc.contributor.authorZhao, Jianweien
dc.date.accessioned2018-12-08T00:30:10Z
dc.date.available2018-12-08T00:30:10Z
dc.date.issued2018-11en
dc.identifier.issn1463-9076
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/286499
dc.description.abstractThe electron transport behaviors through a series of molecular junctions composed of tetracene (TC) and S/O substituted-TC (S/O-TC) have been studied by using density functional theory (DFT) combined with non-equilibrium Green’s function (NEGF) method. The unique transport behaviors have been interpreted with correlated quantum interference and electron transport pathway models. In the TC system, two dominating electron transfer channels exist as demonstrated by the detailed pathway analysis of the transmission. 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 the additional p-electrons, showing the significant diversity of the current-voltage curves. Compared to the TC molecule in the bias region from 0 to 1.0 V, the α-connected molecular junction exhibits greater current, while β-connected molecular junction shows smaller current. The substitution with O and S atoms shows 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 certain sulfur and carbon atoms in -S-TC have been investigated in detail. The results have demonstrated that only the left S heteroatom contributes to the junction conductivity through the constructive quantum interference. It has been also observed that current exchange occurs between the two electron transfer channels.
dc.format.mediumPrinten
dc.languageengen
dc.publisherRoyal Society of Chemistry (RSC)
dc.titleElectron transport behavior of quinoidal heteroacene-based junctions: effective electron-transport pathways and quantum interference.en
dc.typeArticle
prism.endingPage28870
prism.issueIdentifier45en
prism.publicationDate2018en
prism.publicationNamePhysical chemistry chemical physics : PCCPen
prism.startingPage28860
prism.volume20en
dc.identifier.doi10.17863/CAM.33809
dcterms.dateAccepted2018-10-23en
rioxxterms.versionofrecord10.1039/c8cp05901ben
rioxxterms.versionAM
rioxxterms.licenseref.urihttp://www.rioxx.net/licenses/all-rights-reserveden
rioxxterms.licenseref.startdate2018-11en
dc.contributor.orcidCheng, Na [0000-0001-9694-3772]
dc.contributor.orcidDurkan, Colm [0000-0001-9398-2813]
dc.contributor.orcidWang, Nan [0000-0002-7370-5998]
dc.identifier.eissn1463-9084
rioxxterms.typeJournal Article/Reviewen
rioxxterms.freetoread.startdate2019-11-30


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