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Article: Ab initio modeling of quantum transport properties of molecular electronic devices
Title | Ab initio modeling of quantum transport properties of molecular electronic devices |
---|---|
Authors | |
Keywords | Physics |
Issue Date | 2001 |
Publisher | American Physical Society. The Journal's web site is located at http://prb.aps.org/ |
Citation | Physical Review B (Condensed Matter), 2001, v. 63 n. 24, article no. 245407 How to Cite? |
Abstract | We 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 Identifier | http://hdl.handle.net/10722/43343 |
ISSN | |
ISI Accession Number ID |
DC Field | Value | Language |
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dc.contributor.author | Taylor, J | en_HK |
dc.contributor.author | Guo, H | en_HK |
dc.contributor.author | Wang, J | en_HK |
dc.date.accessioned | 2007-03-23T04:43:56Z | - |
dc.date.available | 2007-03-23T04:43:56Z | - |
dc.date.issued | 2001 | en_HK |
dc.identifier.citation | Physical Review B (Condensed Matter), 2001, v. 63 n. 24, article no. 245407 | - |
dc.identifier.issn | 0163-1829 | - |
dc.identifier.uri | http://hdl.handle.net/10722/43343 | - |
dc.description.abstract | We 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.extent | 252664 bytes | - |
dc.format.extent | 25600 bytes | - |
dc.format.mimetype | application/pdf | - |
dc.format.mimetype | application/msword | - |
dc.language | eng | en_HK |
dc.publisher | American Physical Society. The Journal's web site is located at http://prb.aps.org/ | en_HK |
dc.relation.ispartof | Physical Review B (Condensed Matter) | - |
dc.rights | Copyright 2001 by The American Physical Society. This article is available online at https://doi.org/10.1103/PhysRevB.63.245407 | - |
dc.subject | Physics | en_HK |
dc.title | Ab initio modeling of quantum transport properties of molecular electronic devices | en_HK |
dc.type | Article | en_HK |
dc.identifier.openurl | http://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+devices | en_HK |
dc.description.nature | published_or_final_version | en_HK |
dc.identifier.doi | 10.1103/PhysRevB.63.245407 | en_HK |
dc.identifier.scopus | eid_2-s2.0-4243720937 | - |
dc.identifier.hkuros | 65409 | - |
dc.identifier.volume | 63 | - |
dc.identifier.issue | 24 | - |
dc.identifier.spage | article no. 245407 | - |
dc.identifier.epage | article no. 245407 | - |
dc.identifier.isi | WOS:000169531200074 | - |
dc.identifier.citeulike | 6082881 | - |
dc.identifier.issnl | 0163-1829 | - |