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Article: Effects of dephasing in molecular transport junctions using atomistic first principles

TitleEffects of dephasing in molecular transport junctions using atomistic first principles
Authors
Issue Date2009
PublisherAmerican Physical Society. The Journal's web site is located at http://prb.aps.org/
Citation
Physical Review B - Condensed Matter And Materials Physics, 2009, v. 80 n. 12 How to Cite?
AbstractWe report a theoretical investigation of dephasing effects to quantum transport properties of molecular junctions. The quantum transport analysis is done by density functional theory carried out within the nonequilibrium Green's function framework, and the dephasing effect is modeled within the Büttiker-probe approach. We observe two distinct behaviors in the three systems we studied: either an increase or a decrease in electronic conduction with dephasing. For a 1,4-benzenedithiol molecule and an atomic gold chain, where the conducting molecular levels are located away from the Fermi level, conduction is seen to increase due to reduced destructive interference resulting from the Büttiker probe. On the other hand, for a very thin Al nanowire we find that backscattering dominates over the phase-randomization and the current decreases with dephasing. The resistance follows Ohm's law while the resistivity scales linearly with the scattering rate. Finally, a comparison between the Büttiker-probe model and a more microscopic dephasing model shows nearly identical transport characteristics. From a computational point of view, the Büttiker-probe model has an order of magnitude speed up. © 2009 The American Physical Society.
Persistent Identifierhttp://hdl.handle.net/10722/132522
ISSN
2014 Impact Factor: 3.736
2015 SCImago Journal Rankings: 1.933
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorMaassen, Jen_HK
dc.contributor.authorZahid, Fen_HK
dc.contributor.authorGuo, Hen_HK
dc.date.accessioned2011-03-28T09:25:48Z-
dc.date.available2011-03-28T09:25:48Z-
dc.date.issued2009en_HK
dc.identifier.citationPhysical Review B - Condensed Matter And Materials Physics, 2009, v. 80 n. 12en_HK
dc.identifier.issn1098-0121en_HK
dc.identifier.urihttp://hdl.handle.net/10722/132522-
dc.description.abstractWe report a theoretical investigation of dephasing effects to quantum transport properties of molecular junctions. The quantum transport analysis is done by density functional theory carried out within the nonequilibrium Green's function framework, and the dephasing effect is modeled within the Büttiker-probe approach. We observe two distinct behaviors in the three systems we studied: either an increase or a decrease in electronic conduction with dephasing. For a 1,4-benzenedithiol molecule and an atomic gold chain, where the conducting molecular levels are located away from the Fermi level, conduction is seen to increase due to reduced destructive interference resulting from the Büttiker probe. On the other hand, for a very thin Al nanowire we find that backscattering dominates over the phase-randomization and the current decreases with dephasing. The resistance follows Ohm's law while the resistivity scales linearly with the scattering rate. Finally, a comparison between the Büttiker-probe model and a more microscopic dephasing model shows nearly identical transport characteristics. From a computational point of view, the Büttiker-probe model has an order of magnitude speed up. © 2009 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.titleEffects of dephasing in molecular transport junctions using atomistic first principlesen_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.80.125423en_HK
dc.identifier.scopuseid_2-s2.0-70350733693en_HK
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-70350733693&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume80en_HK
dc.identifier.issue12en_HK
dc.identifier.eissn1550-235X-
dc.identifier.isiWOS:000270383300124-
dc.publisher.placeUnited Statesen_HK
dc.identifier.scopusauthoridMaassen, J=35115128300en_HK
dc.identifier.scopusauthoridZahid, F=8568996000en_HK
dc.identifier.scopusauthoridGuo, H=16236337600en_HK
dc.identifier.citeulike5938981-

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