Self-energy corrected DFT-NEGF for conductance in molecular junctions: an accurate and efficient implementation for TRANSIESTA package applied to Au electrodes

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dc.contributor.authorFallaque, Joel
dc.contributor.authorRodríguez-González, Sandra
dc.contributor.authorMartín, Fernando
dc.contributor.authorDíaz Blanco, Cristina
dc.date.accessioned2024-01-09T15:13:52Z
dc.date.available2024-01-09T15:13:52Z
dc.date.issued2022
dc.description.abstractIn view of the development and the importance that the studies of conductance through molecular junctions is acquiring, robust, reliable and easy-to-use theoretical tools are the most required. Here, we present an efficient implementation of the self-energy correction to density functional theory non-equilibrium Green functions method for TRANSIESTA package. We have assessed the validity of our implementation using as benchmark systems a family of acene complexes with increasing number of aromatic rings and several anchoring groups. Our theoretical results show an excellent agreement with experimentally available measurements assuring the robustness and accuracy of our implementation.
dc.description.departmentDepto. de Química Física
dc.description.facultyFac. de Ciencias Químicas
dc.description.refereedTRUE
dc.description.sponsorshipMinisterio de Ciencia e Innovación (España)
dc.description.statuspub
dc.identifier.citationFallaque, Joel G., et al. «Self-energy corrected DFT-NEGF for conductance in molecular junctions: an accurate and efficient implementation for TRANSIESTA package applied to Au electrodes». Journal of Physics: Condensed Matter, vol. 34, n.o 43, octubre de 2022, p. 435901. https://doi.org/10.1088/1361-648X/ac89c4.
dc.identifier.doi10.1088/1361-648x/ac89c4
dc.identifier.essn1361-648X
dc.identifier.issn0953-8984
dc.identifier.officialurlhttps://doi.org/10.1088/1361-648X/ac89c4
dc.identifier.urihttps://hdl.handle.net/20.500.14352/92075
dc.issue.number43
dc.journal.titleJournal of physics: Condensed Matter
dc.language.isoeng
dc.page.initial435901
dc.publisherInstitute of Physics
dc.relation.projectIDPID2019-10 5458RB-I00
dc.relation.projectIDPID2019- 10 6732GB-I00
dc.relation.projectIDSEV-2016-0686
dc.relation.projectIDCEX2018- 000 805-M
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 Internationalen
dc.rights.accessRightsopen access
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/
dc.subject.cdu544
dc.subject.keywordConductance
dc.subject.keywordDFT+sigma
dc.subject.keywordAcenes
dc.subject.keywordMolecular junctions
dc.subject.ucmCiencias
dc.subject.unesco22 Física
dc.titleSelf-energy corrected DFT-NEGF for conductance in molecular junctions: an accurate and efficient implementation for TRANSIESTA package applied to Au electrodes
dc.typejournal article
dc.type.hasVersionAM
dc.volume.number34
dspace.entity.typePublication
relation.isAuthorOfPublication340a9e67-3487-41f5-a6e1-fbd2be739b26
relation.isAuthorOfPublication.latestForDiscovery340a9e67-3487-41f5-a6e1-fbd2be739b26
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