dorsal/arxiv
View SchemaTheoretical investigation of non-F\"{o}rster exciton transfer mechanisms in perylene diimide donor, phenylene bridge, and terrylene diimide acceptor systems
| Authors | Lei Yang, Seogjoo J. Jang |
|---|---|
| Categories | |
| ArXiv ID | 2601.06190vv1 |
| URL | https://arxiv.org/abs/2601.06190 |
| DOI | 10.1063/5.0023709 |
| Journal | The Journal of Chemical Physics 153, 144305 (2020) |
| License | http://creativecommons.org/licenses/by-nc-nd/4.0/ |
Abstract
The rates of exciton transfer within dyads of perylene diimide and terrylene diimide connected by oligophenylene bridge units have been shown to deviate significantly from those of F\"{o}rster's resonance energy transfer theory, according to single molecule spectroscopy experiments. The present work provides a detailed computational and theoretical study investigating the source of such discrepancy. Electronic spectroscopy data are calculated by time-dependent density function theory and then compared with experimental results. Electronic couplings between exciton donor and acceptor are estimated based on both transition density cube method and transition dipole approximation. These results confirm that the delocalization of exciton to the bridge parts contribute to significant enhancement of donor-acceptor electronic coupling. Mechanistic details of exciton transfer are examined by estimating the contributions of the bridge electronic states, vibrational modes of the dyads commonly coupled to both donor and acceptor, inelastic resonance energy transfer mechanism, and dark exciton states. These analyses suggest that the contribution of common vibrational modes serves as the main source of deviation from F\"{o}rster's spectral overlap expression.
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"abstract": "The rates of exciton transfer within dyads of perylene diimide and terrylene diimide connected by oligophenylene bridge units have been shown to deviate significantly from those of F\\\"{o}rster\u0027s resonance energy transfer theory, according to single molecule spectroscopy experiments. The present work provides a detailed computational and theoretical study investigating the source of such discrepancy. Electronic spectroscopy data are calculated by time-dependent density function theory and then compared with experimental results. Electronic couplings between exciton donor and acceptor are estimated based on both transition density cube method and transition dipole approximation. These results confirm that the delocalization of exciton to the bridge parts contribute to significant enhancement of donor-acceptor electronic coupling. Mechanistic details of exciton transfer are examined by estimating the contributions of the bridge electronic states, vibrational modes of the dyads commonly coupled to both donor and acceptor, inelastic resonance energy transfer mechanism, and dark exciton states. These analyses suggest that the contribution of common vibrational modes serves as the main source of deviation from F\\\"{o}rster\u0027s spectral overlap expression.",
"arxiv_id": "2601.06190",
"authors": [
"Lei Yang",
"Seogjoo J. Jang"
],
"categories": [
"physics.chem-ph",
"cond-mat.mtrl-sci",
"quant-ph"
],
"doi": "10.1063/5.0023709",
"journal_ref": "The Journal of Chemical Physics 153, 144305 (2020)",
"license": "http://creativecommons.org/licenses/by-nc-nd/4.0/",
"title": "Theoretical investigation of non-F\\\"{o}rster exciton transfer mechanisms in perylene diimide donor, phenylene bridge, and terrylene diimide acceptor systems",
"url": "https://arxiv.org/abs/2601.06190",
"version": "v1"
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