Description of the Charge Transfer States at the Pentacene/C60 Interface: Combining Range-Separated Hybrid Functionals with the Polarizable Continuum Model.

Citation data:

The journal of physical chemistry letters, ISSN: 1948-7185, Vol: 7, Issue: 13, Page: 2616-21

Publication Year:
2016
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Repository URL:
http://hdl.handle.net/10754/614900
PMID:
27338105
DOI:
10.1021/acs.jpclett.6b00911
Author(s):
Zheng, Zilong; Brédas, Jean-Luc; Coropceanu, Veaceslav
Publisher(s):
American Chemical Society (ACS)
Tags:
Materials Science
article description
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.