Multiscale modeling of structural disorder and environmental effects on the ground and excited states properties of a conjugated donor–acceptor polymer in the bulk phase

Multiscale modeling of structural disorder and environmental effects on the ground and excited states properties of a conjugated donor–acceptor polymer in the bulk phase

We herein undertook a multiscale approach combining molecular dynamics (MD) simulations of solution-processed polymer bulk with sequential quantum mechanics/molecular mechanics (s-QM/MM) calculations to assess the influence of structural disorder and environmental effects on the electronic structure...

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Bibliographic Details
Main Authors: Leandro R Franco, Danillo Valverde, Cleber Marchiori, Ellen Moons, Ergang Wang, C Moyses Araujo
Format: Article
Language:English
Published: IOP Publishing 2025-01-01
Series:JPhys Energy
Subjects:
solution processed thin films
multiscale simulation
sequential QM/MM
donor-acceptor polymers for organic photovoltaics
structural disorder
fundamental gap renormalization
Online Access:https://doi.org/10.1088/2515-7655/adeae7
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https://doi.org/10.1088/2515-7655/adeae7

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