ArticleThe journal of physical chemistry. C, Nanomaterials and interfaces2023
Modeling the Effect of Disorder in the Two-Dimensional Electronic Spectroscopy of Poly-3-hexyltiophene in an Organic Photovoltaic Blend: A Combined Quantum/Classical Approach.
Article in The journal of physical chemistry. C, Nanomaterials and interfaces, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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3 citing papers in PubMed.
- Consistent and Generalizable Effective Model Hamiltonian Framework for Studying Nonadiabatic Dynamics in the Condensed Phase.Journal of chemical theory and computation · 2025Review
- All-Atom Photoinduced Charge Transfer Dynamics in Condensed Phase via Multistate Nonlinear-Response Instantaneous Marcus Theory.Journal of chemical theory and computation · 2024Article
- Multistate Reaction Coordinate Model for Charge and Energy Transfer Dynamics in the Condensed Phase.Journal of chemical theory and computation · 2023Article
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2 authors.
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Abstract
We introduce a first-principles model of the 12-mer poly-3-hexyltiophene (P3HT) polymer system in the realistic description of an organic photovoltaic blend environment. We combine Molecular Dynamics (MD) simulations of a thin-film blend of P3HT and phenyl-C61-butyric acid methyl ester (PCBM) to model the interactions with a fluctuating environment with Time-Dependent Density Functional Theory (TDDFT) calculations to parametrize the effect of the torsional flexibility in the polymer and construct an exciton-type Hamiltonian that describes the photoexcitation of the polymer. This allows us to reveal the presence of different flexibility patterns governed by the torsional angles along the polymer chain which, in the interacting fluctuating environment, control the broadening of the spectral observables. We identify the origin of the homogeneous and inhomogeneous line shape of the simulated optical signals. This is paramount to decipher the spectroscopic nature of the ultrafast electron-transfer process occurring in organic photovoltaic (OPV) materials.
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