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Article: Ab initio modeling of quantum transport properties of molecular electronic devices

TitleAb initio modeling of quantum transport properties of molecular electronic devices
Authors
KeywordsPhysics
Issue Date2001
PublisherAmerican Physical Society. The Journal's web site is located at http://prb.aps.org/
Citation
Physical Review B (Condensed Matter and Materials Physics), 2001, v. 63 n. 24, p. 245407:1-13 How to Cite?
AbstractWe report on a self-consistent ab initio technique for modeling quantum transport properties of atomic and molecular scale nanoelectronic devices under external bias potentials. The technique is based on density functional theory using norm conserving nonlocal pseudopotentials to define the atomic core and nonequilibrium Green’s functions (NEGF’s) to calculate the charge distribution. The modeling of an open device system is reduced to a calculation defined on a finite region of space using a screening approximation. The interaction between the device scattering region and the electrodes is accounted for by self-energies within the NEGF formalism. Our technique overcomes several difficulties of doing first principles modeling of open molecular quantum coherent conductors. We apply this technique to investigate single wall carbon nanotubes in contact with an Al metallic electrode. We have studied the current-voltage characteristics of the nanotube-metal interface from first principles. Our results suggest that there are two transmission eigenvectors contributing to the ballistic conductance of the interface, with a total conductance G≈G0 where G0=2e2/h is the conductance quanta. This is about half of the expected value for infinite perfect metallic nanotubes.
Persistent Identifierhttp://hdl.handle.net/10722/43343
ISSN
2014 Impact Factor: 3.736
2015 SCImago Journal Rankings: 1.933
ISI Accession Number ID

 

DC FieldValueLanguage
dc.contributor.authorTaylor, Jen_HK
dc.contributor.authorGuo, Hen_HK
dc.contributor.authorWang, Jen_HK
dc.date.accessioned2007-03-23T04:43:56Z-
dc.date.available2007-03-23T04:43:56Z-
dc.date.issued2001en_HK
dc.identifier.citationPhysical Review B (Condensed Matter and Materials Physics), 2001, v. 63 n. 24, p. 245407:1-13en_HK
dc.identifier.issn1098-0121en_HK
dc.identifier.urihttp://hdl.handle.net/10722/43343-
dc.description.abstractWe report on a self-consistent ab initio technique for modeling quantum transport properties of atomic and molecular scale nanoelectronic devices under external bias potentials. The technique is based on density functional theory using norm conserving nonlocal pseudopotentials to define the atomic core and nonequilibrium Green’s functions (NEGF’s) to calculate the charge distribution. The modeling of an open device system is reduced to a calculation defined on a finite region of space using a screening approximation. The interaction between the device scattering region and the electrodes is accounted for by self-energies within the NEGF formalism. Our technique overcomes several difficulties of doing first principles modeling of open molecular quantum coherent conductors. We apply this technique to investigate single wall carbon nanotubes in contact with an Al metallic electrode. We have studied the current-voltage characteristics of the nanotube-metal interface from first principles. Our results suggest that there are two transmission eigenvectors contributing to the ballistic conductance of the interface, with a total conductance G≈G0 where G0=2e2/h is the conductance quanta. This is about half of the expected value for infinite perfect metallic nanotubes.en_HK
dc.format.extent252664 bytes-
dc.format.extent25600 bytes-
dc.format.mimetypeapplication/pdf-
dc.format.mimetypeapplication/msword-
dc.languageengen_HK
dc.publisherAmerican Physical Society. The Journal's web site is located at http://prb.aps.org/en_HK
dc.rightsCreative Commons: Attribution 3.0 Hong Kong License-
dc.rightsPhysical Review B (Condensed Matter and Materials Physics). Copyright © American Physical Society.en_HK
dc.subjectPhysicsen_HK
dc.titleAb initio modeling of quantum transport properties of molecular electronic devicesen_HK
dc.typeArticleen_HK
dc.identifier.openurlhttp://library.hku.hk:4550/resserv?sid=HKU:IR&issn=1098-0121&volume=63&issue=24&spage=245407:1&epage=13&date=2001&atitle=Ab+initio+modeling+of+quantum+transport+properties+of+molecular+electronic+devicesen_HK
dc.description.naturepublished_or_final_versionen_HK
dc.identifier.doi10.1103/PhysRevB.63.245407en_HK
dc.identifier.scopuseid_2-s2.0-4243720937-
dc.identifier.hkuros65409-
dc.identifier.isiWOS:000169531200074-
dc.identifier.citeulike6082881-

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