Show simple item record

dc.contributor.authorPandey, Laxman
dc.contributor.authorDoiron, Curtis
dc.contributor.authorSears, John S.
dc.contributor.authorBrédas, Jean-Luc
dc.date.accessioned2016-02-25T13:40:19Z
dc.date.available2016-02-25T13:40:19Z
dc.date.issued2012
dc.identifier.citationPandey L, Doiron C, Sears JS, Brédas J-L (2012) Lowest excited states and optical absorption spectra of donor–acceptor copolymers for organic photovoltaics: a new picture emerging from tuned long-range corrected density functionals. Physical Chemistry Chemical Physics 14: 14243. Available: http://dx.doi.org/10.1039/c2cp41724c.
dc.identifier.issn1463-9076
dc.identifier.issn1463-9084
dc.identifier.pmid22914764
dc.identifier.doi10.1039/c2cp41724c
dc.identifier.urihttp://hdl.handle.net/10754/598743
dc.description.abstractPolymers with low optical gaps are of importance to the organic photovoltaics community due to their potential for harnessing a large portion of the solar energy spectrum. The combination along their backbones of electron-rich and electron-deficient fragments contributes to the presence of low-lying excited states that are expected to display significant charge-transfer character. While conventional hybrid functionals are known to provide unsatisfactory results for charge-transfer excitations at the time-dependent DFT level, long-range corrected (LRC) functionals have been reported to give improved descriptions in a number of systems. Here, we use such LRC functionals, considering both tuned and default range-separation parameters, to characterize the absorption spectra of low-optical-gap systems of interest. Our results indicate that tuned LRC functionals lead to simulated optical-absorption properties in good agreement with experimental data. Importantly, the lowest-lying excited states (excitons) are shown to present a much more localized nature than initially anticipated. © 2012 the Owner Societies.
dc.description.sponsorshipThis work has been supported by the National Science Foundation under the STC Program (Award No. DMR-0120967) and under the CRIF Program (Award No. CHE-0946869) and by the Center for Advanced Molecular Photovoltaics (Award No. KUS-C1-015-21 made by King Abdullah University of Science and Technology, KAUST).
dc.publisherRoyal Society of Chemistry (RSC)
dc.titleLowest excited states and optical absorption spectra of donor–acceptor copolymers for organic photovoltaics: a new picture emerging from tuned long-range corrected density functionals
dc.typeArticle
dc.identifier.journalPhysical Chemistry Chemical Physics
dc.contributor.institutionGeorgia Institute of Technology, Atlanta, United States
dc.contributor.institutionKing Abdulaziz University, Jeddah, Saudi Arabia
kaust.grant.numberKUS-C1-015-21
kaust.grant.fundedcenterCenter for Advanced Molecular Photovoltaics (CAMP)


This item appears in the following Collection(s)

Show simple item record