Description of the Charge Transfer States at the Pentacene/C60 Interface: Combining Range-Separated Hybrid Functionals with the Polarizable Continuum Model
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
KAUST Grant NumberN62909-15-1-2003
Online Publication Date2016-06-28
Print Publication Date2016-07-07
Permanent link to this recordhttp://hdl.handle.net/10754/614900
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AbstractDensity 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.
CitationDescription of the Charge Transfer States at the Pentacene/C60 Interface: Combining Range-Separated Hybrid Functionals with the Polarizable Continuum Model 2016 The Journal of Physical Chemistry Letters
SponsorsThe authors are most indebted to Dr. Leeor Kronik for very stimulating discussions. We gratefully acknowledge financial support of this work at the Georgia Institute of Technology by the Department of the Navy, Office of Naval Research (Award No. N00014-14-1-0580), and by King Abdullah University of Science and Technology (V.C.). The work at King Abdullah University of Science and Technology has been supported by KAUST competitive research funding and the Office of Naval Research – Global (Award No. N62909-15-1-2003).
PublisherAmerican Chemical Society (ACS)