Electrode-molecule energy level offsets in a gold-benzene diamine-gold single molecule tunnel junction.

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dc.check.date2021-11-02
dc.check.infoAccess to this article is restricted until 12 months after publication by request of the publisher.en
dc.contributor.authorSzepieniec, Mark S.
dc.contributor.authorGreer, James C.
dc.contributor.funderScience Foundation Irelanden
dc.contributor.funderU.S. Department of Energyen
dc.contributor.funderNational Natural Science Foundation of Chinaen
dc.contributor.funderUniversity of Nottinghamen
dc.contributor.funderUniversity of Nottingham, Ningbo, Chinaen
dc.date.accessioned2020-11-13T11:23:31Z
dc.date.available2020-11-13T11:23:31Z
dc.date.issued2020-11-02
dc.date.updated2020-11-11T09:43:12Z
dc.description.abstractOne means for describing electron transport across single molecule tunnel junctions (MTJs) is to use density functional theory (DFT) in conjunction with a nonequilibrium Green's function formalism. This description relies on interpreting solutions to the Kohn-Sham (KS) equations used to solve the DFT problem as quasiparticle (QP) states. Many practical DFT implementations suffer from electron self-interaction errors and an inability to treat charge image potentials for molecules near metal surfaces. For MTJs, the overall effect of these errors is typically manifested as an overestimation of electronic currents. Correcting KS energies for self-interaction and image potential errors results in MTJ current-voltage characteristics in close agreement with measured currents. An alternative transport approach foregoes a QP picture and solves for a many-electron wavefunction on the MTJ subject to open system boundary conditions. It is demonstrated that this many-electron method provides similar results to the corrected QP picture for electronic current. The analysis of these two distinct approaches is related through corrections to a junction's electronic structure beyond the KS energies for the case of a benzene diamine molecule bonded between two gold electrodes.en
dc.description.sponsorshipU.S. Department of Energy (Contract No. DE-AC02-05CH11231); University of Nottingham, Ningbo, China (New Materials Institute); National Natural Science Foundation of China (Project Code 61974079)en
dc.description.statusPeer revieweden
dc.description.versionPublished Versionen
dc.format.mimetypeapplication/pdfen
dc.identifier.articleid174104en
dc.identifier.citationSzepieniec, M. S. and Greer, J. C. (2020) 'Electrode-molecule energy level offsets in a gold-benzene diamine-gold single molecule tunnel junction', Journal of Chemical Physics, 153(17), 174104 (10pp). doi: 10.1063/5.0024567en
dc.identifier.doi10.1063/5.0024567en
dc.identifier.eissn1089-7690
dc.identifier.endpage10en
dc.identifier.issn0021-9606
dc.identifier.issued17en
dc.identifier.journaltitleJournal of Chemical Physicsen
dc.identifier.startpage1en
dc.identifier.urihttps://hdl.handle.net/10468/10753
dc.identifier.volume153en
dc.language.isoenen
dc.publisherAIP Publishingen
dc.rights© 2020, the Authors. Published under license by AIP Publishing. This article may be downloaded for personal use only. Any other use requires prior permission of the author(s) and AIP Publishing. This article appeared as: Szepieniec, M. S. and Greer, J. C. (2020) 'Electrode-molecule energy level offsets in a gold-benzene diamine-gold single molecule tunnel junction', Journal of Chemical Physics, 153(17), 174104 (10pp), doi: 10.1063/5.0024567, and may be found at https://doi.org/10.1063/5.0024567en
dc.subjectBenzene diamine moleculeen
dc.subjectMolecule tunnel junctionsen
dc.subjectDensity functional theoryen
dc.titleElectrode-molecule energy level offsets in a gold-benzene diamine-gold single molecule tunnel junction.en
dc.typeArticle (peer-reviewed)en
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