Quantum Transport Through Tunable Molecular Diodes

Handle URI:
http://hdl.handle.net/10754/625345
Title:
Quantum Transport Through Tunable Molecular Diodes
Authors:
Obodo, Tobechukwu Joshua ( 0000-0003-1511-0918 ) ; Murat, Altynbek; Schwingenschlögl, Udo ( 0000-0003-4179-7231 )
Abstract:
Employing self-interaction corrected density functional theory combined with the non-equilibrium Green's function method, we study the quantum transport through molecules with different numbers of phenyl (donor) and pyrimidinyl (acceptor) rings in order to evaluate the effects of the molecular composition on the transport properties. Excellent agreement with the results of recent experiments addressing the rectification behavior of molecular junctions is obtained, which demonstrates the potential of quantum transport simulations for designing high performance junctions by tuning the molecular specifications.
KAUST Department:
Physical Sciences and Engineering (PSE) Division
Citation:
Obodo JT, Murat A, Schwingenschlögl U (2017) Quantum Transport Through Tunable Molecular Diodes. Scientific Reports 7. Available: http://dx.doi.org/10.1038/s41598-017-07733-4.
Publisher:
Springer Nature
Journal:
Scientific Reports
Issue Date:
31-Jul-2017
DOI:
10.1038/s41598-017-07733-4
Type:
Article
ISSN:
2045-2322
Sponsors:
The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). We thank I. Rungger for fruitful discussions.
Additional Links:
https://www.nature.com/articles/s41598-017-07733-4
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division

Full metadata record

DC FieldValue Language
dc.contributor.authorObodo, Tobechukwu Joshuaen
dc.contributor.authorMurat, Altynbeken
dc.contributor.authorSchwingenschlögl, Udoen
dc.date.accessioned2017-08-14T06:41:39Z-
dc.date.available2017-08-14T06:41:39Z-
dc.date.issued2017-07-31en
dc.identifier.citationObodo JT, Murat A, Schwingenschlögl U (2017) Quantum Transport Through Tunable Molecular Diodes. Scientific Reports 7. Available: http://dx.doi.org/10.1038/s41598-017-07733-4.en
dc.identifier.issn2045-2322en
dc.identifier.doi10.1038/s41598-017-07733-4en
dc.identifier.urihttp://hdl.handle.net/10754/625345-
dc.description.abstractEmploying self-interaction corrected density functional theory combined with the non-equilibrium Green's function method, we study the quantum transport through molecules with different numbers of phenyl (donor) and pyrimidinyl (acceptor) rings in order to evaluate the effects of the molecular composition on the transport properties. Excellent agreement with the results of recent experiments addressing the rectification behavior of molecular junctions is obtained, which demonstrates the potential of quantum transport simulations for designing high performance junctions by tuning the molecular specifications.en
dc.description.sponsorshipThe research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). We thank I. Rungger for fruitful discussions.en
dc.publisherSpringer Natureen
dc.relation.urlhttps://www.nature.com/articles/s41598-017-07733-4en
dc.rightsThis article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.en
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/en
dc.titleQuantum Transport Through Tunable Molecular Diodesen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.identifier.journalScientific Reportsen
dc.eprint.versionPublisher's Version/PDFen
kaust.authorObodo, Tobechukwu Joshuaen
kaust.authorMurat, Altynbeken
kaust.authorSchwingenschlögl, Udoen
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