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Local Structuring of Diketopyrrolopyrrole (DPP)-Based Semiconducting Polymers Using Molecular Dynamics Simulations

preprint
submitted on 30.04.2020 and posted on 04.05.2020 by Maryam Reisjalali, Jose Javier Burgos Marmol, Alessandro Troisi
High performing organic semiconducting polymers show great potentials for use in electronic devices which is greatly dependent on the material crystallinity and packing. A series of short oligomers of the diketopyrrolopyrrole (DPP)-based materials that have shown to have high charge mobility are studied to understand the local structuring at atomic level for these materials. The simulations show that the tendency for this material class to form aggregates is driven by the interaction between DPP fragments, but this is modulated by the other conjugated fragments of the materials which afect the rigidity of the polymer and the ability to form aggregates of larger size.

Funding

PRACE

History

Email Address of Submitting Author

a.troisi@liverpool.ac.uk

Institution

University of Liverpool

Country

UK

ORCID For Submitting Author

0000-0002-5447-5648

Declaration of Conflict of Interest

No conflict of interest

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