| Autor: |
Roseli RB; Department of Chemistry, The University of Adelaide , Adelaide, South Australia 5005, Australia., Tapping PC; Department of Chemistry, The University of Adelaide , Adelaide, South Australia 5005, Australia., Kee TW; Department of Chemistry, The University of Adelaide , Adelaide, South Australia 5005, Australia. |
| Jazyk: |
angličtina |
| Zdroj: |
The journal of physical chemistry letters [J Phys Chem Lett] 2017 Jul 06; Vol. 8 (13), pp. 2806-2811. Date of Electronic Publication: 2017 Jun 09. |
| DOI: |
10.1021/acs.jpclett.7b01053 |
| Abstrakt: |
The excited states of conjugated polymers play a central role in their applications in organic solar photovoltaics. The delocalized excited states of conjugated polymers are short-lived (τ < 40 fs) but are imperative in the photovoltaic properties of these materials. Photoexcitation of poly(3-hexylthiophene) (P3HT) induces an excited-state absorption band, but the transitions that are involved are not well understood. In this work, calculations have been performed on P3HT analogues using nonlinear response time-dependent density functional theory to show that an increase in the oligomer length correlates with the dominance of the S 1 → S 3 transition. Furthermore, the predicted transition energy shows an excellent agreement with experiment. The calculations also yielded results on intramolecular charge transfer in P3HT due to the S 1 → S 3 transition, providing insight into the mechanism of exciton dissociation to form charge carriers. |
| Databáze: |
MEDLINE |
| Externí odkaz: |
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