Impact of electron delocalization on the nature of the charge-transfer states in model pentacene/C60 Interfaces: A density functional theory study
Aziz, Saadullah Gary
Coropceanu, Veaceslav P.
KAUST DepartmentKAUST Solar Center (KSC)
Laboratory for Computational and Theoretical Chemistry of Advanced Materials
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Online Publication Date2014-11-21
Print Publication Date2014-12-04
Permanent link to this recordhttp://hdl.handle.net/10754/563913
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AbstractElectronic 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.
CitationYang, 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
PublisherAmerican Chemical Society (ACS)