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Article: Time-dependent quantum transport theory and its applications to graphene nanoribbons

TitleTime-dependent quantum transport theory and its applications to graphene nanoribbons
Authors
Issue Date2013
PublisherWILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Citation
physica status solidi (b), 2013, v. 250, p. 2481-2494 How to Cite?
AbstractTime-dependent quantum transport parameters for graphene nanoribbons (GNR) are calculated by the hierarchical equation of motion (HEOM) method based on the nonequilibrium Green’s function (NEGF) theory [Xie et al., J. Chem. Phys. 137, 044113 (2012)]. In this paper, a new initial-state calculation technique is introduced and accelerated by the contour integration for large systems. Some Lorentzian fitting schemes for the self-energy matrices are developed to effectively reduce the number of Lorentzians and maintain good fitting results. With these two developments in HEOM, we have calculated the transient quantum transport parameters in GNR. We find a new type of surface state with delta-function-like density of states in many semi-infinite armchair-type GNR. For zigzag-type GNR, a large overshooting current and slowly decaying transient charge are observed, which is due to the sharp lead spectra and the “even–odd” effect.
Persistent Identifierhttp://hdl.handle.net/10722/202587
ISI Accession Number ID

 

DC FieldValueLanguage
dc.contributor.authorXie, Hen_US
dc.contributor.authorKWOK, YHen_US
dc.contributor.authorZHANG, Yen_US
dc.contributor.authorJiang, Fen_US
dc.contributor.authorZheng, Xen_US
dc.contributor.authorYan, YJen_US
dc.contributor.authorChen, Gen_US
dc.date.accessioned2014-09-19T08:41:45Z-
dc.date.available2014-09-19T08:41:45Z-
dc.date.issued2013en_US
dc.identifier.citationphysica status solidi (b), 2013, v. 250, p. 2481-2494en_US
dc.identifier.urihttp://hdl.handle.net/10722/202587-
dc.description.abstractTime-dependent quantum transport parameters for graphene nanoribbons (GNR) are calculated by the hierarchical equation of motion (HEOM) method based on the nonequilibrium Green’s function (NEGF) theory [Xie et al., J. Chem. Phys. 137, 044113 (2012)]. In this paper, a new initial-state calculation technique is introduced and accelerated by the contour integration for large systems. Some Lorentzian fitting schemes for the self-energy matrices are developed to effectively reduce the number of Lorentzians and maintain good fitting results. With these two developments in HEOM, we have calculated the transient quantum transport parameters in GNR. We find a new type of surface state with delta-function-like density of states in many semi-infinite armchair-type GNR. For zigzag-type GNR, a large overshooting current and slowly decaying transient charge are observed, which is due to the sharp lead spectra and the “even–odd” effect.en_US
dc.languageengen_US
dc.publisherWILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.en_US
dc.relation.ispartofphysica status solidi (b)en_US
dc.titleTime-dependent quantum transport theory and its applications to graphene nanoribbonsen_US
dc.typeArticleen_US
dc.identifier.emailXie, H: xiehang@hku.hken_US
dc.identifier.emailChen, G: ghc@yangtze.hku.hken_US
dc.identifier.authorityChen, G=rp00671en_US
dc.identifier.doi10.1002/pssb.201349247en_US
dc.identifier.hkuros237578en_US
dc.identifier.volume250en_US
dc.identifier.spage2481en_US
dc.identifier.epage2494en_US
dc.identifier.isiWOS:000330128600025-

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