Achieving Predictive Description of Negative Differential Resistance in Molecular Junctions Using a Range-Separated Hybrid Functional

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dc.authorid0000-0001-9463-3236en_US
dc.authorscopusid57211424739en_US
dc.authorwosid-en_US
dc.contributor.authorBhandari, Srijana
dc.contributor.authorYamada, Atsushi
dc.contributor.authorHoskins, Austin
dc.contributor.authorPayne, Jameson
dc.contributor.authorAksu, Huseyin
dc.contributor.authorDunietz, Barry D.
dc.date.accessioned2023-06-12T12:11:41Z
dc.date.available2023-06-12T12:11:41Z
dc.date.issued2021en_US
dc.departmentFakülteler, Fen Fakültesi, Fizik Bölümü
dc.description.abstractRange-separated hybrid (RSH) functionals have been recently used to overcome the tendency of traditional density functional theory (DFT) calculations to overestimate the conductance of molecular junctions. Non-equilibrium conditions are addressed following non-equilibrium Green's function (NEGF) formulation with RSH functionals to study negative differential resistance (NDR) in molecular junctions of oligo phenylene ethylene derivatives linking gold electrodes. It is shown that the RSH-NEGF calculations indicate NDR onset bias that agrees well with measured trends, associate NDR to orbital localization at the drain contact, and analyze the role of junction asymmetry in NDR. The RSH-NEGF results are also compared with alternative DFT-NEGF combinations to highlight the importance of basing the computational study on a functional that achieves physically significant frontier orbitals. Finally, the effects of thermally accessible molecular fluctuations to enhance the NDR conductance drop are also discussed.en_US
dc.identifier.citationBhandari, S., Yamada, A., Hoskins, A., Payne, J., Aksu, H., & Dunietz, B. D. (2021). Achieving predictive description of negative differential resistance in molecular junctions using a range-separated hybrid functional. Advanced Theory and Simulations, 4(1) doi:10.1002/adts.202000016en_US
dc.identifier.doi10.1002/adts.202000016
dc.identifier.issn2513-0390
dc.identifier.issue1en_US
dc.identifier.scopus2-s2.0-85097017691
dc.identifier.urihttps://doi.org/10.1002/adts.202000016
dc.identifier.urihttps://hdl.handle.net/20.500.12428/4289
dc.identifier.volume4en_US
dc.identifier.wosWOS:000592654600001
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.institutionauthorAksu, Hüseyin
dc.language.isoen
dc.publisherWiley-VCH Verlagen_US
dc.relation.ispartofAdvanced Theory and Simulationsen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectMolecular junctionsen_US
dc.subjectNegative differential resistanceen_US
dc.subjectNon-equilibrium Green functionen_US
dc.subjectOligo phenylene ethyleneen_US
dc.titleAchieving Predictive Description of Negative Differential Resistance in Molecular Junctions Using a Range-Separated Hybrid Functional
dc.typeArticle

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