Description of the Charge Transfer States at the Pentacene/C-60 Interface: Combining Range-Separated Hybrid Functionals with the Polarizable Continuum Model

作者：Zheng Zilong; Bredas Jean Luc^*; Coropceanu Veaceslav^*

来源：Journal of Physical Chemistry Letters, 2016, 7(13): 2616-2621.

DOI：10.1021/acs.jpclett.6b00911

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/C-60 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.

• 出版日期2016-7-7