Dilmurat, Rishat, Prodhan, Suryoday 
ORCID: 0000-0002-9000-2928, Wang, Linjun and Beljonne, David
(2022)
Thermally activated intra-chain charge transport in high charge-carrier mobility copolymers.
JOURNAL OF CHEMICAL PHYSICS, 156 (8).
084115-.
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Abstract
Disordered or even seemingly amorphous, donor-acceptor type, conjugated copolymers with high charge-carrier mobility have emerged as a new class of functional materials, where transport along the conjugated backbone is key. Here, we report on non-adiabatic molecular dynamics simulations of charge-carrier transport along chains of poly (indacenodithiophene-co-benzothiadiazole), within a model Hamiltonian parameterized against first-principles calculations. We predict thermally activated charge transport associated with a slightly twisted ground-state conformation, on par with experimental results. Our results also demonstrate that the energy mismatch between the hole on the donor vs the acceptor units of the copolymer drives localization of the charge carriers and limits the intra-chain charge-carrier mobility. We predict that room-temperature mobility values in excess of 10 cm<sup>2</sup> V<sup>-1</sup> s<sup>-1</sup> can be achieved through proper chemical tuning of the component monomer units.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | Bioengineering |
| Divisions: | Faculty of Science and Engineering > School of Physical Sciences |
| Depositing User: | Symplectic Admin |
| Date Deposited: | 16 Aug 2022 15:43 |
| Last Modified: | 15 Mar 2024 23:07 |
| DOI: | 10.1063/5.0082569 |
| Related URLs: | |
| URI: | https://livrepository.liverpool.ac.uk/id/eprint/3161388 |
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