Abstract
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 C60 and poly-3-hexylthiophene (P3HT) with PCBM, we show that this new approach provides CT-state energies that compare very well with experimental data.
Original language | English (US) |
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Pages (from-to) | 3277-3283 |
Number of pages | 7 |
Journal | Journal of Physical Chemistry Letters |
Volume | 8 |
Issue number | 14 |
DOIs | |
State | Published - Jul 20 2017 |
Externally published | Yes |
ASJC Scopus subject areas
- General Materials Science
- Physical and Theoretical Chemistry