期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 7, 期 13, 页码 2616-2621出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.6b00911
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资金
- Georgia Institute of Technology by the Department of the Navy, Office of Naval Research [N00014-14-1-0580]
- King Abdullah University of Science and Technology
- KAUST
- Office of Naval Research-Global [N62909-15-1-2003]
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.
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