Accurate method for obtaining band gaps in conducting polymers using a DFT/hybrid approach

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dc.citation.epage2578en_US
dc.citation.issueNumber15en_US
dc.citation.spage2572en_US
dc.citation.volumeNumber102en_US
dc.contributor.authorSalzner, U.en_US
dc.contributor.authorPickup, P. G.en_US
dc.contributor.authorPoirier, R. A.en_US
dc.contributor.authorLagowski, J. B.en_US
dc.date.accessioned2016-02-08T10:45:12Z
dc.date.available2016-02-08T10:45:12Z
dc.date.issued1998en_US
dc.departmentDepartment of Chemistryen_US
dc.description.abstractDFT calculations on a series of oligomers have been used to estimate band gaps, ionization potentials, electron affinities, and bandwidths for polyacetylene, polythiophene, polypyrrole, polythiazole, and a thiophene - thiazole copolymer. Using a slightly modified hybrid functional, we obtain band gaps within 0.1 eV of experimental solid-state values Calculated bond lengths and bond angles for the central ring of sexithiophene differ by less than 0.026 Å and 0.7° from those of the sexithiopnene crystal structure. IPs and EAs are overestimated by up to 0.77 eV compared to experimental bulk values. Extrapolated bandwidths agree reasonably well with bandwidths from band structure calculations.en_US
dc.description.provenanceMade available in DSpace on 2016-02-08T10:45:12Z (GMT). No. of bitstreams: 1 bilkent-research-paper.pdf: 70227 bytes, checksum: 26e812c6f5156f83f0e77b261a471b5a (MD5) Previous issue date: 1998en
dc.identifier.doi10.1021/jp971652len_US
dc.identifier.issn1089-5639
dc.identifier.urihttp://hdl.handle.net/11693/25465
dc.language.isoEnglishen_US
dc.publisherAmerican Chemical Societyen_US
dc.relation.isversionofhttp://doi.org/10.1021/jp971652len_US
dc.source.titleJournal of Physical Chemistry Aen_US
dc.subjectApproximation theoryen_US
dc.subjectChemical bondsen_US
dc.subjectCopolymersen_US
dc.subjectCrystal structureen_US
dc.subjectElectron energy levelsen_US
dc.subjectEnergy gapen_US
dc.subjectIonizationen_US
dc.subjectOrganic polymersen_US
dc.subjectPolyacetylenesen_US
dc.subjectProbability density functionen_US
dc.subjectBand gapen_US
dc.subjectElectron affinitiesen_US
dc.subjectIonization potentialsen_US
dc.subjectPolypyrroleen_US
dc.subjectPolythiopheneen_US
dc.subjectBand structureen_US
dc.titleAccurate method for obtaining band gaps in conducting polymers using a DFT/hybrid approachen_US
dc.typeArticleen_US

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