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    Impact of electron delocalization on the nature of the charge-transfer states in model pentacene/C60 Interfaces: A density functional theory study

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    Type
    Article
    Authors
    Yang, Bing
    Yi, Yuanping
    Zhang, Cairong
    Aziz, Saadullah Gary
    Coropceanu, Veaceslav P.
    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
    2014-11-21
    Online Publication Date
    2014-11-21
    Print Publication Date
    2014-12-04
    Permanent link to this record
    http://hdl.handle.net/10754/563913
    
    Metadata
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    Abstract
    Electronic delocalization effects have been proposed to play a key role in photocurrent generation in organic photovoltaic devices. Here, we study the role of charge delocalization on the nature of the charge-transfer (CT) states in the case of model complexes consisting of several pentacene molecules and one fullerene (C60) molecule, which are representative of donor/acceptor heterojunctions. The energies of the CT states are examined by means of time-dependent density functional theory (TD-DFT) using the long-range-corrected functional, ωB97X, with an optimized range-separation parameter, ω. We provide a general description of how the nature of the CT states is impacted by molecular packing (i.e., interfacial donor/acceptor orientations), system size, and intermolecular interactions, features of importance in the understanding of the charge-separation mechanism.
    Citation
    Yang, B., Yi, Y., Zhang, C.-R., Aziz, S. G., Coropceanu, V., & Brédas, J.-L. (2014). Impact of Electron Delocalization on the Nature of the Charge-Transfer States in Model Pentacene/C60 Interfaces: A Density Functional Theory Study. The Journal of Physical Chemistry C, 118(48), 27648–27656. doi:10.1021/jp5074076
    Publisher
    American Chemical Society (ACS)
    Journal
    The Journal of Physical Chemistry C
    DOI
    10.1021/jp5074076
    ae974a485f413a2113503eed53cd6c53
    10.1021/jp5074076
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Material Science and Engineering Program; KAUST Solar Center (KSC)

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