Role of side-shain branching on thin-film structure and electronic properties of polythiophenes
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Date
2015-05
Publication Type
Journal Article
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Abstract
Side‐chain engineering is increasingly being utilized as a technique to impact the structural order and enhance the electronic properties of semiconducting polymers. However, the correlations drawn between structural changes and the resulting charge transport properties are typically indirect and qualitative in nature. In the present work, a combination of grazing incidence X‐ray diffraction and crystallographic refinement calculations is used to determine the precise molecular packing structure of two thiophene‐based semiconducting polymers to study the impact of side‐chain modifications. The optimized structures provide high‐quality fits to the experimental data and demonstrate that in addition to a large difference in interchain spacing between the two materials, there exists a significant disparity in backbone orientation as well. The calculated structures are utilized in density functional theory calculations to determine the band structure of the two materials and are shown to exhibit a dramatic disparity in interchain dispersion which accounts for the large observed difference in charge carrier mobility. The techniques presented here are meant to be general and are therefore applicable to many other highly diffracting semicrystalline polymers.
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published
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Volume
25 (17)
Pages / Article No.
2616 - 2624
Publisher
Wiley-VCH
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Subject
Organic semiconductors; Polymers; Structures; Thin films; X-ray diffraction
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Notes
Received 9 January 2015, Revised 17 February 2015, Published online 24 March 2015.