Impact of electron delocalization on the nature of the charge-transfer states in model pentacene/C60 Interfaces: A density functional theory study
Type
ArticleAuthors
Yang, BingYi, Yuanping
Zhang, Cairong
Aziz, Saadullah Gary
Coropceanu, Veaceslav P.
Bredas, Jean-Luc

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
2014-11-21Online Publication Date
2014-11-21Print Publication Date
2014-12-04Permanent link to this record
http://hdl.handle.net/10754/563913
Metadata
Show full item recordAbstract
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/jp5074076Publisher
American Chemical Society (ACS)ae974a485f413a2113503eed53cd6c53
10.1021/jp5074076