On the microstructures of the bulk of P3HT amorphous films obtained from two protocols : insights from molecular dynamics simulations.
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Date
2022
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Abstract
An influential factor for the microstructure of semiconductor polymer films is the solvent chosen for their pro-
cessing and subsequent performance as an active layer in electronic and optical devices. In this paper, we address
the solvent-polymer interplays by reporting a comparison between the microstructure of the bulk of poly(3-
hexylthiophene) (P3HT) films formed from two different simulation methodologies: using the o-dichloroben-
zene (ODCB) as an aggregation chain parameter and a solvent-free protocol. In comparison to the length of an
ideal planar chain, the solvent caused an average reduction of 12% of oligomer chains. Whereas, in the other
film, the reduction was around 30%. Furthermore, the solvent allowed pathways of π-interactions due to the
cohesional-like distribution of the chains, indicating that the solvent also induces chain orientation affecting its
microstructure.
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Keywords
Solvent effects, Polymer microstructure, Entanglements
Citation
SAVEDRA, R. M. L.; MORAIS, M. N. B. L. de; SAVEDRA, M. F. S. On the microstructures of the bulk of P3HT amorphous films obtained from two protocols: insights from molecular dynamics simulations. Journal of Molecular Graphics and Modelling, v. 117, artigo 108279, dez. 2022. Disponível em: <https://www.sciencedirect.com/science/article/pii/S1093326322001589?via%3Dihub>. Acesso em: 06 jul. 2023.