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Quantum‐chemical‐aided design of copolymers with tailored bandgaps and effective masses: The role of composition

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col.comunidadvinculadaComunidad científica colombianaes_CO
col.contrato0284-2008es_CO
col.date.proyecto2011-06
col.programa.colcienciasPrograma nacional de ciencias básicases_CO
col.tipo.espArtículos de investigaciónes_CO
dc.audienceAdministradores de ciencia y tecnologíaes_CO
dc.audienceInvestigadoreses_CO
dc.creatorGil Bernal, Hernan
dc.creatorZambrano, Martha L.
dc.creatorArce Clavijo, Julio César
dc.creator.corporativoUniversidad del Valle, Univallees_CO
dc.creator.mailjularce@gmail.comes_CO
dc.date.accessioned2018-08-06T17:51:49Z
dc.date.available2018-08-06T17:51:49Z
dc.date.embargoEndinfo:eu-repo/date/embargoEnd/2024-01-31es_CO
dc.date.issued2010-06
dc.description.abstractExtending a key observation made by Meyers et al. (Meyers et al., J Chem Phys, 1992, 97, 2750), a strategy for the systematic design of conducting polymers with tailor‐made bandgaps and carrier effective masses is described and quantum‐chemically implemented. Such strategy relies on the construction of alternating binary copolymers from well‐characterized parent polymers, in such a manner that those electronic parameters can be phenomenologically predicted from the composition of the copolymer. Illustrative calculations for three types of alternating copolymers built from five parent π‐conjugated polymers demonstrate the plausibility of the methodology and the internal consistency of its computational implementation. Specifically, it is shown that the bandgaps of copolymers built from parent monomers with similar chemical structures exhibit nearly linear behaviors as functions of composition, whereas the bandgaps of copolymers with dissimilar parent monomers exhibit nearly monotonic deviations from linearity. On the other hand, the electron and hole effective masses of copolymers with similar parent monomers do not show a significant dependence on composition, whereas for copolymers with dissimilar parent monomers these quantities also display nearly monotonic deviations from linearity. A qualitative rationalization of these trends in terms of the strengths of the inter‐parent–monomer interactions, which bears an intriguing resemblance to the behavior of the vapor pressure of binary solutions, is provided.es_CO
dc.description.isprojectnoes_CO
dc.description.projectid1106-452-21296es_CO
dc.description.projectnameControl cuántico de las propiedades electrónicas y de espín en nanoestructuras inorgánicas, orgánicas y biológicases_CO
dc.description.sponsorshipDepartamento Administrativo de Ciencia, Tecnología e Innovación [CO] Colcienciases_CO
dc.formatpdfes_CO
dc.format.extent9 páginases_CO
dc.identifier.doi10.1002/qua.22714
dc.identifier.urihttps://repositorio.minciencias.gov.co/handle/20.500.14143/21674
dc.language.isoenges_CO
dc.relation.ispartofControl cuántico de las propiedades electrónicas y de espín en nanoestructuras inorgánicas, orgánicas y biológicas. La publicación completa está disponible en : <a href="http://repositorio.colciencias.gov.co:80/handle/11146/18424" target="blank">http://repositorio.colciencias.gov.co:80/handle/11146/18424</a>
dc.rightsinfo:eu-repo/semantics/embargoedAccesses_CO
dc.sourceInternational Journal Quantum Chemistry; Vol. 110, Issue13; November 2010; pp. 2522-2531es_CO
dc.source.bibliographicCitationContiene 4 referencias bibliográficas. Véase el documento adjuntoes_CO
dc.subject.spinesQuímica cuánticaes_CO
dc.subject.spinesElectrónica cuánticaes_CO
dc.subject.spinesConductores eléctricoses_CO
dc.subject.spinesModelos matemáticos -- Algoritmoses_CO
dc.subject.spinesElectrones -- Partículases_CO
dc.titleQuantum‐chemical‐aided design of copolymers with tailored bandgaps and effective masses: The role of compositiones_CO
dc.typeArtículo científicoes_CO
dc.type.driverinfo:eu-repo/semantics/articlees_CO
dc.type.hasversioninfo:eu-repo/semantics/publishedVersiones_CO
dspace.entity.typePublication

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