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Article: First-principles investigation of dynamical properties of molecular devices under a steplike pulse
Title | First-principles investigation of dynamical properties of molecular devices under a steplike pulse | ||||
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Authors | |||||
Issue Date | 2010 | ||||
Publisher | American 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. 1-15 How to Cite? | ||||
Abstract | We 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 Identifier | http://hdl.handle.net/10722/142471 | ||||
ISSN | 2014 Impact Factor: 3.736 | ||||
ISI Accession Number ID |
Funding Information: This work was supported by a RGC under Grant No. HKU 705409P from the government of HKSAR. | ||||
Grants |
DC Field | Value | Language |
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dc.contributor.author | Xing, Y | en_US |
dc.contributor.author | Wang, B | en_US |
dc.contributor.author | Wang, J | en_US |
dc.date.accessioned | 2011-10-28T02:46:48Z | - |
dc.date.available | 2011-10-28T02:46:48Z | - |
dc.date.issued | 2010 | en_US |
dc.identifier.citation | Physical Review B (Condensed Matter and Materials Physics), 2010, v. 82 n. 20, article no. 205112 , p. 1-15 | - |
dc.identifier.issn | 1098-0121 | - |
dc.identifier.uri | http://hdl.handle.net/10722/142471 | - |
dc.description.abstract | We 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.language | eng | en_US |
dc.publisher | American Physical Society. The Journal's web site is located at http://prb.aps.org/ | en_US |
dc.relation.ispartof | Physical Review B (Condensed Matter and Materials Physics) | en_US |
dc.rights | Copyright 2010 by The American Physical Society. This article is available online at https://doi.org/10.1103/PhysRevB.82.205112 | - |
dc.title | First-principles investigation of dynamical properties of molecular devices under a steplike pulse | en_US |
dc.type | Article | en_US |
dc.identifier.email | Xing, Y: xingyx@HKUCC-COM.hku.hk | en_US |
dc.identifier.email | Wang, B: benwb@hku.hk | en_US |
dc.identifier.email | Wang, J: jianwang@hkusub.hku.hk | en_US |
dc.identifier.authority | Xing, Y=rp00819 | en_US |
dc.identifier.authority | Wang, J=rp00799 | en_US |
dc.description.nature | published_or_final_version | - |
dc.identifier.doi | 10.1103/PhysRevB.82.205112 | - |
dc.identifier.scopus | eid_2-s2.0-78649737061 | - |
dc.identifier.hkuros | 184605 | en_US |
dc.identifier.volume | 82 | en_US |
dc.identifier.issue | 20 | - |
dc.identifier.spage | article no. 205112, p. 1 | - |
dc.identifier.epage | article no. 205112, p. 15 | - |
dc.identifier.isi | WOS:000284047800005 | - |
dc.publisher.place | United States | - |
dc.relation.project | Theoretical investigation of dynamic response, fluctuations, and charge relaxations in disordered mesoscopic conductors. | - |
dc.identifier.issnl | 1098-0121 | - |