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Article: Charging-induced asymmetry in molecular conductors

TitleCharging-induced asymmetry in molecular conductors
Authors
KeywordsArticle
Chemical Bond
Chemical Structure
Conductance
Conductor
Electric Current
Energy
Mathematical Analysis
Molecular Dynamics
Molecular Model
Poisson Distribution
Potentiometry
Surface Charge
Transport Kinetics
Issue Date2004
PublisherAmerican Physical Society. The Journal's web site is located at http://prb.aps.org/
Citation
Physical Review B - Condensed Matter And Materials Physics, 2004, v. 70 n. 24, p. 1-5 How to Cite?
AbstractWe investigate the origin of asymmetry in various measured current-voltage (7-V) characteristics of molecules with no inherent spatial asymmetry, with particular focus on a recent break junction measurement. We argue that such asymmetry arises due to unequal coupling with the contacts and a consequent difference in charging effects, which can only be captured in a self-consistent model for molecular conduction. The direction of the asymmetry depends on the sign of the majority carriers in the molecule. For conduction through highest occupied molecular orbitals (i.e., HOMO or p-type conduction), the current is smaller for positive voltage on the stronger contact, while for conduction through lowest unoccupied molecular orbitals (i.e., LUMO or n-type conduction), the sense of the asymmetry is reversed. Within an extended Hückel description of the molecular chemistry and the contact microstructure (with two adjustable parameters, the position of the Fermi energy and the sulphur-gold bond length), an appropriate description of Poisson's equation, and a self-consistently coupled nonequilibrium Green's function description of transport, we achieve good agreement between theoretical and experimental I-V characteristics, both in shape as well as overall magnitude. © 2004 The American Physical Society.
Persistent Identifierhttp://hdl.handle.net/10722/132526
ISSN
2014 Impact Factor: 3.736
2015 SCImago Journal Rankings: 1.933
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorZahid, Fen_HK
dc.contributor.authorGhosh, AWen_HK
dc.contributor.authorPaulsson, Men_HK
dc.contributor.authorPolizzi, Een_HK
dc.contributor.authorDatta, Sen_HK
dc.date.accessioned2011-03-28T09:25:50Z-
dc.date.available2011-03-28T09:25:50Z-
dc.date.issued2004en_HK
dc.identifier.citationPhysical Review B - Condensed Matter And Materials Physics, 2004, v. 70 n. 24, p. 1-5en_HK
dc.identifier.issn1098-0121en_HK
dc.identifier.urihttp://hdl.handle.net/10722/132526-
dc.description.abstractWe investigate the origin of asymmetry in various measured current-voltage (7-V) characteristics of molecules with no inherent spatial asymmetry, with particular focus on a recent break junction measurement. We argue that such asymmetry arises due to unequal coupling with the contacts and a consequent difference in charging effects, which can only be captured in a self-consistent model for molecular conduction. The direction of the asymmetry depends on the sign of the majority carriers in the molecule. For conduction through highest occupied molecular orbitals (i.e., HOMO or p-type conduction), the current is smaller for positive voltage on the stronger contact, while for conduction through lowest unoccupied molecular orbitals (i.e., LUMO or n-type conduction), the sense of the asymmetry is reversed. Within an extended Hückel description of the molecular chemistry and the contact microstructure (with two adjustable parameters, the position of the Fermi energy and the sulphur-gold bond length), an appropriate description of Poisson's equation, and a self-consistently coupled nonequilibrium Green's function description of transport, we achieve good agreement between theoretical and experimental I-V characteristics, both in shape as well as overall magnitude. © 2004 The American Physical Society.en_HK
dc.languageengen_US
dc.publisherAmerican Physical Society. The Journal's web site is located at http://prb.aps.org/en_HK
dc.relation.ispartofPhysical Review B - Condensed Matter and Materials Physicsen_HK
dc.subjectArticleen_US
dc.subjectChemical Bonden_US
dc.subjectChemical Structureen_US
dc.subjectConductanceen_US
dc.subjectConductoren_US
dc.subjectElectric Currenten_US
dc.subjectEnergyen_US
dc.subjectMathematical Analysisen_US
dc.subjectMolecular Dynamicsen_US
dc.subjectMolecular Modelen_US
dc.subjectPoisson Distributionen_US
dc.subjectPotentiometryen_US
dc.subjectSurface Chargeen_US
dc.subjectTransport Kineticsen_US
dc.titleCharging-induced asymmetry in molecular conductorsen_HK
dc.typeArticleen_HK
dc.identifier.emailZahid, F: fzahid@hku.hken_HK
dc.identifier.authorityZahid, F=rp01472en_HK
dc.description.naturelink_to_subscribed_fulltexten_US
dc.identifier.doi10.1103/PhysRevB.70.245317en_HK
dc.identifier.scopuseid_2-s2.0-14944373537en_HK
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-14944373537&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume70en_HK
dc.identifier.issue24en_HK
dc.identifier.spage1en_HK
dc.identifier.epage5en_HK
dc.identifier.isiWOS:000226112300075-
dc.publisher.placeUnited Statesen_HK
dc.identifier.scopusauthoridZahid, F=8568996000en_HK
dc.identifier.scopusauthoridGhosh, AW=7403963862en_HK
dc.identifier.scopusauthoridPaulsson, M=7102181342en_HK
dc.identifier.scopusauthoridPolizzi, E=6603213782en_HK
dc.identifier.scopusauthoridDatta, S=7401498317en_HK
dc.identifier.citeulike9126452-

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