ArticleJournal of the American Chemical Society2017
Bulk Heterojunction Morphologies with Atomistic Resolution from Coarse-Grain Solvent Evaporation Simulations.
Article in Journal of the American Chemical Society, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 28 papers.
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Who cites it
28 citing papers in PubMed.
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- Molecular Dynamics Insights into Substrate-Induced Gradient Stiffness and Vibrational Modes in P3AT Thin Films.Materials (Basel, Switzerland) · 2026Article
- Assessing Structural and Optical Properties of PTQ10-Based Donor Polymers in Solution for Eco-Friendly Photovoltaics: A Multiscale Modeling Study.The journal of physical chemistry. B · 2025Article
- Perpendicular crossing chains enable high mobility in a noncrystalline conjugated polymer.Proceedings of the National Academy of Sciences of the United States of America · 2024Article
- Designing a Novel Wide Bandgap Small Molecule Guest for Enhanced Stability and Morphology Mediation in Ternary Organic Solar Cells with over 19.3% Efficiency.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2024Article
- Inducing molecular orientation in solution-processed thin films of fluorene-bithiophene-based copolymer: thermal annealingRSC advances · 2024Article
- Microstructural Model of Indacenodithiophene-The journal of physical chemistry letters · 2023Article
- 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.The journal of physical chemistry. C, Nanomaterials and interfaces · 2023Article
- Coarse-Grained Molecular Dynamics of pH-Sensitive Lipids.International journal of molecular sciences · 2023Article
- Modelling structural properties of cyanine dye nanotubes at coarse-grained level.Nanoscale advances · 2022Article
- Mesoscopic Modeling of a Highly-Ordered Sanidic Polymer Mesophase and Comparison With Experimental Data.The journal of physical chemistry. B · 2022Article
- Development of hybrid coarse-grained atomistic models for rapid assessment of local structuring of polymeric semiconductors.Molecular systems design & engineering · 2022Article
- Temperature-Dependent Conformation Behavior of Isolated Poly(3-hexylthiopene) Chains.Polymers · 2022Article
- Nonconverged Constraints Cause Artificial Temperature Gradients in Lipid Bilayer Simulations.The journal of physical chemistry. B · 2021Article
- The Martini Model in Materials Science.Advanced materials (Deerfield Beach, Fla.) · 2021Article
- CHARMM-GUI Polymer Builder for Modeling and Simulation of Synthetic Polymers.Journal of chemical theory and computation · 2021Article
- Martini 3: a general purpose force field for coarse-grained molecular dynamics.Nature methods · 2021Article
- UV-to-IR Absorption of Molecularly p-Doped Polythiophenes with Alkyl and Oligoether Side Chains: Experiment and Interpretation Based on Density Functional Theory.The journal of physical chemistry. B · 2020Article
- Multiscale modeling of molecular structure and optical properties of complex supramolecular aggregates.Chemical science · 2020Article
- Predicting optical spectra for optoelectronic polymers using coarse-grained models and recurrent neural networks.Proceedings of the National Academy of Sciences of the United States of America · 2020Article
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Authors and funding
5 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Control over the morphology of the active layer of bulk heterojunction (BHJ) organic solar cells is paramount to achieve high-efficiency devices. However, no method currently available can predict morphologies for a novel donor-acceptor blend. An approach which allows reaching relevant length scales, retaining chemical specificity, and mimicking experimental fabrication conditions, and which is suited for high-throughput schemes has been proven challenging to find. Here, we propose a method to generate atom-resolved morphologies of BHJs which conforms to these requirements. Coarse-grain (CG) molecular dynamics simulations are employed to simulate the large-scale morphological organization during solution-processing. The use of CG models which retain chemical specificity translates into a direct path to the rational design of donor and acceptor compounds which differ only slightly in chemical nature. Finally, the direct retrieval of fully atomistic detail is possible through backmapping, opening the way for improved quantum mechanical calculations addressing the charge separation mechanism. The method is illustrated for the poly(3-hexyl-thiophene) (P3HT)-phenyl-C61-butyric acid methyl ester (PCBM) mixture, and found to predict morphologies in agreement with experimental data. The effect of drying rate, P3HT molecular weight, and thermal annealing are investigated extensively, resulting in trends mimicking experimental findings. The proposed methodology can help reduce the parameter space which has to be explored before obtaining optimal morphologies not only for BHJ solar cells but also for any other solution-processed soft matter device.
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