Optoelectronic properties of diketopyrrolopyrrole homopolymers compared to donor–acceptor copolymers

buir.contributor.authorSalzner, Ulrike
buir.contributor.orcidSalzner, Ulrike|0000-0002-2460-8470
dc.citation.epage054309-10en_US
dc.citation.issueNumber5en_US
dc.citation.spage054309-1en_US
dc.citation.volumeNumber154en_US
dc.contributor.authorSalzner, Ulrike
dc.date.accessioned2022-02-14T06:56:57Z
dc.date.available2022-02-14T06:56:57Z
dc.date.issued2021-02-04
dc.departmentDepartment of Chemistryen_US
dc.description.abstractDiketopyrrolopyrrole (DPP) is a component of a large number of materials used for optoelectronic applications. As it is exclusively used in combination with aromatic donors, the properties of its homopolymers are unknown. Because donor–acceptor character has been shown for other systems to reduce bandwidths, DPP homopolymers should have even larger conduction bands and better n-type conductivity than the thiophene-flanked systems, which have exceptional n-type conductivity and ambipolar character. Therefore, a theoretical study was carried out to elucidate the properties of the unknown DPP homopolymer. Calculations were done with density functional theory and with the complete active space self-consistent field method plus n-electron valence state perturbation theory for the dynamic correlation. Poly-DPP is predicted to have radical character and an extremely wide low-lying conduction band. If it were possible to produce this material, it should have unprecedented n-type conductivity and might be a synthetic metal. A comparison with various unknown donor–acceptor systems containing vinyl groups and thienyl rings with a higher concentration of DPP than the known copolymers reveals how donor–acceptor substitution reduces bandwidths and decreases electron affinities.en_US
dc.description.provenanceSubmitted by Mustafa Er (mer@bilkent.edu.tr) on 2022-02-14T06:56:56Z No. of bitstreams: 1 Optoelectronic_properties_of_diketopyrrolopyrrole_homopolymers_compared_to_donor–acceptor_copolymers.pdf: 4499844 bytes, checksum: da6e6295a35ca51f3844a64132376ef8 (MD5)en
dc.description.provenanceMade available in DSpace on 2022-02-14T06:56:57Z (GMT). No. of bitstreams: 1 Optoelectronic_properties_of_diketopyrrolopyrrole_homopolymers_compared_to_donor–acceptor_copolymers.pdf: 4499844 bytes, checksum: da6e6295a35ca51f3844a64132376ef8 (MD5) Previous issue date: 2021-02-04en
dc.identifier.doi10.1063/5.0038284en_US
dc.identifier.eissn1089-7690
dc.identifier.issn0021-9606
dc.identifier.urihttp://hdl.handle.net/11693/77308
dc.language.isoEnglishen_US
dc.publisherA I P Publishing LLCen_US
dc.relation.isversionofhttps://doi.org/10.1063/5.0038284en_US
dc.source.titleThe Journal of Chemical Physicsen_US
dc.titleOptoelectronic properties of diketopyrrolopyrrole homopolymers compared to donor–acceptor copolymersen_US
dc.typeArticleen_US

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