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Description of the Charge Transfer States at the Pentacene/C60 Interface: Combining Range-Separated Hybrid Functionals with the Polarizable Continuum Model
journal contribution
posted on 2016-06-24, 00:00 authored by Zilong Zheng, Jean-Luc Brédas, Veaceslav CoropceanuDensity
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.