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Issue 5, 2017
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Impact of morphology on polaron delocalization in a semicrystalline conjugated polymer

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Abstract

We investigate the delocalization of holes in the semicrystalline conjugated polymer poly(2,5-bis(3-alkylthiophene-2-yl)thieno[3,2-b]thiophene) (PBTTT) by directly measuring the hyperfine coupling between photogenerated polarons and bound nuclear spins using electron nuclear double resonance spectroscopy. An extrapolation of the corresponding oligomer spectra reveals that charges tend to delocalize over 4.0–4.8 nm with delocalization strongly dependent on molecular order and crystallinity of the PBTTT polymer thin films. Density functional theory calculations of hyperfine couplings confirm that long-range corrected functionals appropriately describe the change in coupling strength with increasing oligomer size and agree well with the experimentally measured polymer limit. Our discussion presents general guidelines illustrating the various pitfalls and opportunities when deducing polaron localization lengths from hyperfine coupling spectra of conjugated polymers.

Graphical abstract: Impact of morphology on polaron delocalization in a semicrystalline conjugated polymer

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Publication details

The article was received on 01 Nov 2016, accepted on 17 Dec 2016 and first published on 20 Dec 2016


Article type: Paper
DOI: 10.1039/C6CP07485E
Citation: Phys. Chem. Chem. Phys., 2017,19, 3627-3639
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    Impact of morphology on polaron delocalization in a semicrystalline conjugated polymer

    R. Steyrleuthner, Y. Zhang, L. Zhang, F. Kraffert, B. P. Cherniawski, R. Bittl, A. L. Briseno, J. Bredas and J. Behrends, Phys. Chem. Chem. Phys., 2017, 19, 3627
    DOI: 10.1039/C6CP07485E

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