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dc.contributor.authorMcNellis, ERen
dc.contributor.authorSchott, Samen
dc.contributor.authorSirringhaus, Henningen
dc.contributor.authorSinova, Jen
dc.date.accessioned2019-02-15T16:21:33Z
dc.date.available2019-02-15T16:21:33Z
dc.date.issued2018-07-20en
dc.identifier.issn2475-9953
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/289458
dc.description.abstractWe demonstrate an extreme variability and tunability of the molecular gyromagnetic coupling g-tensor with respect to the geometric and electronic structure in a much studied class of organic semiconductors (OSCs). This class of OSCs is composed of a structural theme of phenyl- and chalcogenophene (group XVI element containing, five-membered) rings and alkyl functional groups, and it forms the basis of several intensely studied high-mobility polymers and molecular OSCs. We show how in this class the g-tensor shifts, Δg, are determined by the effective molecular spin-orbit coupling (SOC), defined by the overlap of the atomic spin density and the heavy atoms in the polymers. We explain the dramatic variations in SOC with molecular geometry, chemical composition, functionalization, and charge dwell time, by using a first-principles theoretical model based on atomic spin populations. Our approach guides the tuning of the magnetic response of these and other OSCs by chemical synthesis.
dc.publisherAmerican Physical Society
dc.titleMolecular tuning of the magnetic response in organic semiconductorsen
dc.typeArticle
prism.issueIdentifier7en
prism.publicationDate2018en
prism.publicationNamePhysical Review Materialsen
prism.volume2en
dc.identifier.doi10.17863/CAM.36707
rioxxterms.versionofrecord10.1103/PhysRevMaterials.2.074405en
rioxxterms.versionVoR*
rioxxterms.licenseref.urihttp://www.rioxx.net/licenses/all-rights-reserveden
rioxxterms.licenseref.startdate2018-07-20en
dc.contributor.orcidSchott, Sam [0000-0001-7387-3644]
dc.contributor.orcidSirringhaus, Henning [0000-0001-9827-6061]
dc.identifier.eissn2475-9953
rioxxterms.typeJournal Article/Reviewen
pubs.funder-project-idEuropean Research Council (610115)
pubs.funder-project-idEPSRC (1498504)


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