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    Charge-Transfer States in Organic Solar Cells: Understanding the Impact of Polarization, Delocalization, and Disorder

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    Type
    Article
    Authors
    Zheng, Zilong cc
    Tummala, Naga Rajesh cc
    Fu, Yao-Tsung
    Coropceanu, Veaceslav cc
    Bredas, Jean-Luc cc
    KAUST Department
    KAUST Solar Center (KSC)
    Laboratory for Computational and Theoretical Chemistry of Advanced Materials
    Material Science and Engineering Program
    Physical Science and Engineering (PSE) Division
    Date
    2017-05-17
    Online Publication Date
    2017-05-17
    Print Publication Date
    2017-05-31
    Permanent link to this record
    http://hdl.handle.net/10754/623702
    
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    Abstract
    We investigate the impact of electronic polarization, charge delocalization, and energetic disorder on the charge-transfer (CT) states formed at a planar C60/pentacene interface. The ability to examine large complexes containing up to seven pentacene molecules and three C60 molecules allows us to take explicitly into account the electronic polarization effects. These complexes are extracted from a bilayer architecture modeled by molecular dynamics simulations and evaluated by means of electronic-structure calculations based on long-range-separated functionals (ωB97XD and BNL) with optimized range-separation parameters. The energies of the lowest charge-transfer states derived for the large complexes are in very good agreement with the experimentally reported values. The average singlet-triplet energy splittings of the lowest CT states are calculated not to exceed 10 meV. The rates of geminate recombination as well as of dissociation of the triplet excitons are also evaluated. In line with experiment, our results indicate that the pentacene triplet excitons generated through singlet fission can dissociate into separated charges on a picosecond time scale, despite the fact that their energy in C60/pentacene heterojunctions is slightly lower than the energies of the lowest CT triplet states.
    Citation
    Zheng Z, Tummala NR, Fu Y-T, Coropceanu V, Brédas J-L (2017) Charge-Transfer States in Organic Solar Cells: Understanding the Impact of Polarization, Delocalization, and Disorder. ACS Applied Materials & Interfaces. Available: http://dx.doi.org/10.1021/acsami.7b02193.
    Sponsors
    We acknowledge the financial support of this work at the Georgia Institute of Technology by the Department of the Navy, Office of Naval Research, under the MURI “Center for Advanced Organic Photovoltaics” (Award Nos. N00014-14-1-0580 and N00014-16-1-2520) and by King Abdullah University of Science and Technology (V.C.). A KAUST competitive research funding and the Office of Naval Research – Global (Award No. N62909-15-1-2003) supported the work at King Abdullah University of Science and Technology.
    Publisher
    American Chemical Society (ACS)
    Journal
    ACS Applied Materials & Interfaces
    DOI
    10.1021/acsami.7b02193
    PubMed ID
    28481497
    Additional Links
    http://pubs.acs.org/doi/full/10.1021/acsami.7b02193
    ae974a485f413a2113503eed53cd6c53
    10.1021/acsami.7b02193
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Material Science and Engineering Program; KAUST Solar Center (KSC)

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