Please use this identifier to cite or link to this item:
https://hdl.handle.net/2440/106028
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Type: | Journal article |
Title: | Origin of the excited-state absorption spectrum of polythiophene |
Author: | Roseli, R. Tapping, P. Kee, T. |
Citation: | Journal of Physical Chemistry Letters, 2017; 8(13):2806-2811 |
Publisher: | American Chemical Society |
Issue Date: | 2017 |
ISSN: | 1948-7185 1948-7185 |
Statement of Responsibility: | Ras Baizureen Roseli, Patrick C. Tapping, and Tak W. Kee |
Abstract: | 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 S1 → S3 transition. Furthermore, the predicted transition energy shows an excellent agreement with experiment. The calculations also yielded results on the intramolecular charge transfer process in P3HT due to the S1 → S3 transition, providing insight into the mechanism of exciton dissociation to form charge carriers. |
Description: | Published: June 7, 2017 |
Rights: | © 2017 American Chemical Society |
DOI: | 10.1021/acs.jpclett.7b01053 |
Grant ID: | http://purl.org/au-research/grants/arc/LE0989747 |
Published version: | http://dx.doi.org/10.1021/acs.jpclett.7b01053 |
Appears in Collections: | Aurora harvest 8 Chemistry publications |
Files in This Item:
File | Description | Size | Format | |
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hdl_106028.pdf | Accepted Version | 18.19 MB | Adobe PDF | View/Open |
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