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Implicit and explicit host effects on excitons in pentacene derivatives
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Charlton, R. J., Fogarty, R. M., Bogatko, S., Zuehlsdorff, T. J., Hine, Nicholas, Heeney, M., Horsfield, A. P. and Haynes, P. D. (2018) Implicit and explicit host effects on excitons in pentacene derivatives. The Journal of Chemical Physics, 148 (10). 104108. doi:10.1063/1.5017285 ISSN 0021-9606.
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WRAP-implicit-explicit-host-effects-excitons-pentacene-derivatives-Hine-2018.pdf - Accepted Version - Requires a PDF viewer. Download (1539Kb) | Preview |
Official URL: http://dx.doi.org/10.1063/1.5017285
Abstract
An ab initio study of the effects of implicit and explicit hosts on the excited state properties of pentacene and its nitrogen-based derivatives has been performed using ground state density functional theory (DFT), time-dependent DFT, and ΔSCF. We observe a significant solvatochromic redshift in the excitation energy of the lowest singlet state (S1) of pentacene from inclusion in a p-terphenyl host compared to vacuum; for an explicit host consisting of six nearest neighbour p-terphenyls, we obtain a redshift of 65 meV while a conductor-like polarisable continuum model (CPCM) yields a 78 meV redshift. Comparison is made between the excitonic properties of pentacene and four of its nitrogen-based analogs, 1,8-, 2,9-, 5,12-, and 6,13-diazapentacene with the latter found to be the most distinct due to local distortions in the ground state electronic structure. We observe that a CPCM is insufficient to fully understand the impact of the host due to the presence of a mild charge-transfer (CT) coupling between the chromophore and neighbouring p-terphenyls, a phenomenon which can only be captured using an explicit model. The strength of this CT interaction increases as the nitrogens are brought closer to the central acene ring of pentacene.
| Item Type: | Journal Article | |||||||||||||||||||||
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| Subjects: | Q Science > QC Physics | |||||||||||||||||||||
| Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics | |||||||||||||||||||||
| Library of Congress Subject Headings (LCSH): | Exciton theory, Pentacene, Density functionals | |||||||||||||||||||||
| Journal or Publication Title: | The Journal of Chemical Physics | |||||||||||||||||||||
| Publisher: | American Institute of Physics | |||||||||||||||||||||
| ISSN: | 0021-9606 | |||||||||||||||||||||
| Official Date: | March 2018 | |||||||||||||||||||||
| Dates: |
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| Volume: | 148 | |||||||||||||||||||||
| Number: | 10 | |||||||||||||||||||||
| Article Number: | 104108 | |||||||||||||||||||||
| DOI: | 10.1063/1.5017285 | |||||||||||||||||||||
| Status: | Peer Reviewed | |||||||||||||||||||||
| Publication Status: | Published | |||||||||||||||||||||
| Access rights to Published version: | Restricted or Subscription Access | |||||||||||||||||||||
| Date of first compliant deposit: | 16 May 2018 | |||||||||||||||||||||
| Date of first compliant Open Access: | 16 May 2018 | |||||||||||||||||||||
| RIOXX Funder/Project Grant: |
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