Direct observation of backbone planarization via side-chain alignment in single bulky-substituted polythiophenes

Proceedings of the National Academy of Sciences of the United States of America
Dominic RaithelRichard Hildner

Abstract

The backbone conformation of conjugated polymers affects, to a large extent, their optical and electronic properties. The usually flexible substituents provide solubility and influence the packing behavior of conjugated polymers in films or in bad solvents. However, the role of the side chains in determining and potentially controlling the backbone conformation, and thus the optical and electronic properties on the single polymer level, is currently under debate. Here, we investigate directly the impact of the side chains by studying the bulky-substituted poly(3-(2,5-dioctylphenyl)thiophene) (PDOPT) and the common poly(3-hexylthiophene) (P3HT), both with a defined molecular weight and high regioregularity, using low-temperature single-chain photoluminescence (PL) spectroscopy and quantum-classical simulations. Surprisingly, the optical transition energy of PDOPT is significantly (∼2,000 cm-1 or 0.25 eV) red-shifted relative to P3HT despite a higher static and dynamic disorder in the former. We ascribe this red shift to a side-chain induced backbone planarization in PDOPT, supported by temperature-dependent ensemble PL spectroscopy. Our atomistic simulations reveal that the bulkier 2,5-dioctylphenyl side chains of PDOPT adopt a ...Continue Reading

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Citations

Jun 29, 2018·Angewandte Chemie·Adam V MarshMartin Heeney
Jun 10, 2020·Proceedings of the National Academy of Sciences of the United States of America·Lena SiminePeter J Rossky
May 25, 2021·The Journal of Physical Chemistry. B·Yaser A AlShetwiGünter Reiter
May 20, 2021·Physical Chemistry Chemical Physics : PCCP·Tobias KochNikos L Doltsinis
Mar 23, 2018·The Journal of Physical Chemistry. a·Max MarcusWilliam Barford
Feb 25, 2020·Langmuir : the ACS Journal of Surfaces and Colloids·Chih-Kai LiaoMahmoud A Mahmoud
Aug 14, 2020·Journal of the American Chemical Society·Tomoya FukuiIan Manners
Oct 31, 2020·Chemistry of Materials : a Publication of the American Chemical Society·Lisa PeterhansSophia C Hayes
Nov 20, 2021·The Journal of Physical Chemistry. a·Patrick BeerRichard Hildner

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