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
KAUST Grant NumberKUS-C1-015-21
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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.
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.
SponsorsThis 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).
PublisherRoyal Society of Chemistry (RSC)
CollectionsPublications Acknowledging KAUST Support
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