%0 Journal Article %1 doi:10.1021/acs.jpclett.7b01276 %A Zheng, Zilong %A Egger, David A. %A Brédas, Jean-Luc %A Kronik, Leeor %A Coropceanu, Veaceslav %D 2017 %J The Journal of Physical Chemistry Letters %K chargeTransferState organics %N 0 %P 3277-3283 %R 10.1021/acs.jpclett.7b01276 %T Effect of Solid-State Polarization on Charge-Transfer Excitations and Transport Levels at Organic Interfaces from a Screened Range-Separated Hybrid Functional %U http://dx.doi.org/10.1021/acs.jpclett.7b01276 %V 0 %X 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.

@article{doi:10.1021/acs.jpclett.7b01276, 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. }, added-at = {2017-07-10T11:39:44.000+0200}, author = {Zheng, Zilong and Egger, David A. and Brédas, Jean-Luc and Kronik, Leeor and Coropceanu, Veaceslav}, biburl = {https://www.bibsonomy.org/bibtex/22a72354a5a1816a7c00fc9bf0723dab3/cgoehler}, description = {research 1..7 - acs.jpclett.7b01276}, doi = {10.1021/acs.jpclett.7b01276}, eprint = {http://dx.doi.org/10.1021/acs.jpclett.7b01276}, interhash = {02b84aacee748074acb47c2538ba2e83}, intrahash = {2a72354a5a1816a7c00fc9bf0723dab3}, journal = {The Journal of Physical Chemistry Letters}, keywords = {chargeTransferState organics}, note = {PMID: 28666085}, number = 0, pages = {3277-3283}, timestamp = {2017-07-10T11:39:44.000+0200}, title = {Effect of Solid-State Polarization on Charge-Transfer Excitations and Transport Levels at Organic Interfaces from a Screened Range-Separated Hybrid Functional}, url = {http://dx.doi.org/10.1021/acs.jpclett.7b01276}, volume = 0, year = 2017 }