Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 8, Issue 14, Pages 3277-3283Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.7b01276
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Funding
- European Research Council
- Austrian Science Fund (FWF) [J3608-N20]
- Department of the Navy, Office of Naval Research, under the MURI Center for Advanced Organic Photovoltaics [N00014-14-1-0580, N00014-16-1-2520]
- Army Research Office [W911NF-13-1-0387]
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We develop a robust approach for the description of the energetics of charge transfer (CT) excitations and transport levels at organic interfaces based on a screened range-separated hybrid (SRSH) functional. We find that SRSH functionals correctly capture the effect of solid-state electronic polarization on transport gap renormalization and on screening of the electrostatic electron hole interaction. With respect to calculations based on nonscreened optimally tuned RSH (long-range corrected) functionals, the SRSH-based calculations can be performed for both isolated molecular complexes and systems embedded in a dielectric medium with the same range-separation parameter, which allows a clear physical interpretation of the results in terms of solid-state polarization without any perturbation of the molecular electronic structure. By considering weakly interacting donor/acceptor complexes of pentacene with C-60 and poly-3-hexylthiophene (P3HT) with PCBM, we show that this new approach provides CT-state energies that compare very well with experimental data.
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