Microstructural Model of Indacenodithiophene-<i>co</i>-benzothiadiazole Polymer: π-Crossing Interactions and Their Potential Impact on Charge Transport.



Makki, Hesam ORCID: 0000-0003-4296-5022, Burke, Colm A and Troisi, Alessandro ORCID: 0000-0002-5447-5648
(2023) Microstructural Model of Indacenodithiophene-<i>co</i>-benzothiadiazole Polymer: π-Crossing Interactions and Their Potential Impact on Charge Transport. The journal of physical chemistry letters, 14 (39). pp. 8867-8873.

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Abstract

Morphological and electronic properties of indacenodithiophene-<i>co</i>-benzothiadiazole (IDTBT) copolymer with varying molecular weights are calculated through combined molecular dynamics (MD) and quantum chemical (QC) methods. Our study focuses on the polymer chain arrangements, interchain connectivity pathways, and interplay between morphological and electronic structure properties of IDTBT. Our models, which are verified against GIWAXS measurements, show a considerable number of BT-BT π-π interactions with a (preferential) perpendicular local orientation of polymer chains due to the steric hindrance of bulky side chains around IDT. Although our models predict a noncrystalline structure for IDTBT, the BT-BT (interchain) crossing points show a considerable degree of short-range order in spatial arrangement which most likely result in a mesh-like structure for the polymer and provide efficient pathways for interchain charge transport.

Item Type: Article
Divisions: Faculty of Science and Engineering > School of Physical Sciences
Depositing User: Symplectic Admin
Date Deposited: 10 Nov 2023 15:36
Last Modified: 10 Nov 2023 16:15
DOI: 10.1021/acs.jpclett.3c02305
Open Access URL: https://doi.org/10.1021/acs.jpclett.3c02305
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URI: https://livrepository.liverpool.ac.uk/id/eprint/3176732