title: Description of the Charge Transfer States at the Pentacene/C60 Interface: Combining Range-Separated Hybrid Functionals with the Polarizable Continuum Model.
abstract: Density functional theory (DFT) approaches based on range-separated hybrid functionals are currently methods of choice for the description of the charge-transfer (CT) states in organic donor/acceptor solar cells. However, these calculations are usually performed on small-size donor/acceptor complexes and as result do not account for electronic polarization effects. Here, using a pentacene/C60 complex as a model system, we discuss the ability of long-range corrected (LCR) hybrid functionals in combination with the polarizable continuum model (PCM) to determine the impact of the solid-state environment on the CT states. The CT energies are found to be insensitive to the interactions with the dielectric medium when a conventional time-dependent DFT/PCM (TDDFT/PCM) approach is used. However, a decrease in the energy of the CT state in the framework of LRC functionals can be obtained by using a smaller range-separated parameter when going from an isolated donor/acceptor complex to the solid-state case.
authors.affiliation: School of Chemistry and Biochemistry and Center for Organic Photonics and Electronics Georgia Institute of Technology, Atlanta, Georgia 30332-0400, United States.
authors.forename: Zilong
authors.initials: Z
authors.lastname: Zheng
authors.affiliation: Solar & Photovoltaics Engineering Research Center, Division of Physical Science and Engineering, King Abdullah University of Science and Technology , Thuwal 23955-6900, Saudi Arabia.
authors.forename: Jean-Luc
authors.initials: JL
authors.lastname: Brédas
authors.affiliation: School of Chemistry and Biochemistry and Center for Organic Photonics and Electronics Georgia Institute of Technology, Atlanta, Georgia 30332-0400, United States.
authors.forename: Veaceslav
authors.initials: V
authors.lastname: Coropceanu