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Article: First-principles investigation of dynamical properties of molecular devices under a steplike pulse

TitleFirst-principles investigation of dynamical properties of molecular devices under a steplike pulse
Authors
Issue Date2010
PublisherAmerican Physical Society. The Journal's web site is located at http://prb.aps.org/
Citation
Physical Review B (Condensed Matter and Materials Physics), 2010, v. 82 n. 20, article no. 205112, p. 205112-1-205112-15 How to Cite?
AbstractWe report a computationally tractable approach to first-principles investigation of time-dependent current of molecular devices under a steplike pulse. For molecular devices, all the resonant states below Fermi level contribute to the time-dependent current. Hence calculation beyond wideband limit must be carried out for a quantitative analysis of transient dynamics of molecules devices. Based on the exact nonequilibrium Green's-function (NEGF) formalism of calculating the transient current, we develop two approximate schemes going beyond the wideband limit, they are all suitable for first-principles calculation using the NEGF combined with density-functional theory. Benchmark test has been done by comparing with the exact solution of a single level quantum dot system. Good agreement has been reached for two approximate schemes. As an application, we calculate the transient current using the first approximated formula with opposite voltage VL (t) =- VR (t) in two molecular structures: Al-C5 -Al and Al-C60 -Al. As illustrated in these examples, our formalism can be easily implemented for real molecular devices. Importantly, our new formula has captured the essential physics of dynamical properties of molecular devices and gives the correct steady state current at t=0 and t→∞. © 2010 The American Physical Society.
Persistent Identifierhttp://hdl.handle.net/10722/142471
ISSN
2014 Impact Factor: 3.736
2015 SCImago Journal Rankings: 1.933
ISI Accession Number ID
Funding AgencyGrant Number
government of HKSARHKU 705409P
Funding Information:

This work was supported by a RGC under Grant No. HKU 705409P from the government of HKSAR.

Grants

 

DC FieldValueLanguage
dc.contributor.authorXing, Yen_US
dc.contributor.authorWang, Ben_US
dc.contributor.authorWang, Jen_US
dc.date.accessioned2011-10-28T02:46:48Z-
dc.date.available2011-10-28T02:46:48Z-
dc.date.issued2010en_US
dc.identifier.citationPhysical Review B (Condensed Matter and Materials Physics), 2010, v. 82 n. 20, article no. 205112, p. 205112-1-205112-15en_US
dc.identifier.issn1098-0121-
dc.identifier.urihttp://hdl.handle.net/10722/142471-
dc.description.abstractWe report a computationally tractable approach to first-principles investigation of time-dependent current of molecular devices under a steplike pulse. For molecular devices, all the resonant states below Fermi level contribute to the time-dependent current. Hence calculation beyond wideband limit must be carried out for a quantitative analysis of transient dynamics of molecules devices. Based on the exact nonequilibrium Green's-function (NEGF) formalism of calculating the transient current, we develop two approximate schemes going beyond the wideband limit, they are all suitable for first-principles calculation using the NEGF combined with density-functional theory. Benchmark test has been done by comparing with the exact solution of a single level quantum dot system. Good agreement has been reached for two approximate schemes. As an application, we calculate the transient current using the first approximated formula with opposite voltage VL (t) =- VR (t) in two molecular structures: Al-C5 -Al and Al-C60 -Al. As illustrated in these examples, our formalism can be easily implemented for real molecular devices. Importantly, our new formula has captured the essential physics of dynamical properties of molecular devices and gives the correct steady state current at t=0 and t→∞. © 2010 The American Physical Society.-
dc.languageengen_US
dc.publisherAmerican Physical Society. The Journal's web site is located at http://prb.aps.org/en_US
dc.relation.ispartofPhysical Review B (Condensed Matter and Materials Physics)en_US
dc.rightsPhysical Review B (Condensed Matter and Materials Physics). Copyright © American Physical Society.-
dc.rightsCreative Commons: Attribution 3.0 Hong Kong License-
dc.titleFirst-principles investigation of dynamical properties of molecular devices under a steplike pulseen_US
dc.typeArticleen_US
dc.identifier.emailXing, Y: xingyx@HKUCC-COM.hku.hken_US
dc.identifier.emailWang, B: benwb@hku.hken_US
dc.identifier.emailWang, J: jianwang@hkusub.hku.hken_US
dc.identifier.authorityXing, Y=rp00819en_US
dc.identifier.authorityWang, J=rp00799en_US
dc.description.naturepublished_or_final_version-
dc.identifier.doi10.1103/PhysRevB.82.205112-
dc.identifier.scopuseid_2-s2.0-78649737061-
dc.identifier.hkuros184605en_US
dc.identifier.volume82en_US
dc.identifier.issue20-
dc.identifier.spage205112-1en_US
dc.identifier.epage205112-15en_US
dc.identifier.isiWOS:000284047800005-
dc.publisher.placeUnited States-
dc.relation.projectTheoretical investigation of dynamic response, fluctuations, and charge relaxations in disordered mesoscopic conductors.-

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