Ab initio and empirical studies on the asymmetry of molecular current-voltage characteristics

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dc.contributor.author Hoft, RC
dc.contributor.author Armstrong, N
dc.contributor.author Ford, MJ
dc.contributor.author Cortie, MB
dc.date.accessioned 2009-06-26T04:10:34Z
dc.date.issued 2007-05-30
dc.identifier.citation Journal of Physics Condensed Matter, 2007, 19 (21)
dc.identifier.issn 0953-8984
dc.identifier.other C1 en_US
dc.identifier.uri http://hdl.handle.net/10453/481
dc.description.abstract We perform theoretical calculations of the tunnelling current through various small organic molecules sandwiched between gold electrodes by using both a tunnel barrier model and an ab initio transport code. The height of the tunnelling barrier is taken to be the work function of gold as modified by the adsorbed molecule and calculated from an ab initio electronic structure code. The current-voltage characteristics of these molecules are compared. Asymmetry is introduced into the system in two ways: an asymmetric molecule and a gap between the molecule and the right electrode. The latter is a realistic situation in scanning probe experiments. The asymmetry is also realized in the tunnel barrier model by two distinct work functions on the left and right electrodes. Significant asymmetry is observed in the ab initioi(V) curves. The tunnel barrier i(V) curves show much less pronounced asymmetry. The relative sizes of the currents through the molecules are compared. In addition, the performance of the WKB approximation is compared to the results obtained from the exact Schrödinger solution to the tunnelling barrier problem. © IOP Publishing Ltd.
dc.language eng
dc.relation.hasversion Accepted manuscript version en_US
dc.relation.isbasedon 10.1088/0953-8984/19/21/215206
dc.title Ab initio and empirical studies on the asymmetry of molecular current-voltage characteristics
dc.type Journal Article
dc.parent Journal of Physics Condensed Matter
dc.journal.volume 21
dc.journal.volume 19
dc.journal.number 21 en_US
dc.publocation Bristol en_US
dc.identifier.startpage 1 en_US
dc.identifier.endpage 14 en_US
dc.cauo.name SCI.Physics and Advanced Materials en_US
dc.conference Verified OK en_US
dc.for 0204 Condensed Matter Physics
dc.personcode 921034
dc.personcode 020302
dc.personcode 020323
dc.personcode 10203622
dc.percentage 100 en_US
dc.classification.name Condensed Matter Physics en_US
dc.classification.type FOR-08 en_US
dc.location.activity ISI000246568100009 en_US
pubs.embargo.period Not known
pubs.organisational-group /University of Technology Sydney
pubs.organisational-group /University of Technology Sydney/Faculty of Science
pubs.organisational-group /University of Technology Sydney/Strength - Materials and Technology for Energy Efficiency
utslib.copyright.status Closed Access
utslib.copyright.date 2015-04-15 12:23:47.074767+10
pubs.consider-herdc true
utslib.collection.history General (ID: 2)
utslib.collection.history Uncategorised (ID: 363)
utslib.collection.history General Collection (ID: 346) [2015-05-15T14:11:08+10:00]

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