期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 14, 期 41, 页码 14243-14248出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c2cp41724c
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资金
- National Science Foundation under the STC Program [DMR-0120967]
- National Science Foundation under the CRIF Program [CHE-0946869]
- Center for Advanced Molecular Photovoltaics (King Abdullah University of Science and Technology, KAUST) [KUS-C1-015-21]
Polymers 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.
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