ArticleChemical science2024
Delocalisation enables efficient charge generation in organic photovoltaics, even with little to no energetic offset.
Article in Chemical science, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
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Who cites it
9 citing papers in PubMed.
- Multiscale Numerical Modelling and Structural Design of Bulk Heterojunction Nanocomposites for Organic Photovoltaics: From Molecular Interfaces to Device Optimization.Materials (Basel, Switzerland) · 2026Review
- Molecular factors controlling charge pair generation in organic photovoltaic materials.Nature materials · 2026Article
- Delocalization versus Coherence under Vibrational and Environmental Disorder in Photoexcited Supramolecular Aggregates.Journal of the American Chemical Society · 2026Article
- Suppressing electron-phonon coupling and energy loss in organic solar cells by modulating donor-acceptor penetrated-interface.Nature communications · 2026Article
- Transiently delocalised hybrid quantum states are gateways for efficient exciton dissociation at organic donor-acceptor interfaces.Nature communications · 2025Article
- Review on the DFT computation of bulk heterojunction and dye-sensitized organic solar cell properties.Journal of molecular modeling · 2025Review
- How Rigid Are Anthranilamide Molecular Electrets?The journal of physical chemistry. B · 2025Article
- Exciton Diffusion to Low Energy Sites of the Acceptor Drives Charge Photogeneration in D18:Y6 Solar Cells.The journal of physical chemistry. C, Nanomaterials and interfaces · 2024Article
- Review
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Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Organic photovoltaics (OPVs) are promising candidates for solar-energy conversion, with device efficiencies continuing to increase. However, the precise mechanism of how charges separate in OPVs is not well understood because low dielectric constants produce a strong attraction between the charges, which they must overcome to separate. Separation has been thought to require energetic offsets at donor-acceptor interfaces, but recent materials have enabled efficient charge generation with small offsets, or with none at all in neat materials. Here, we extend delocalised kinetic Monte Carlo (dKMC) to develop a three-dimensional model of charge generation that includes disorder, delocalisation, and polaron formation in every step from photoexcitation to charge separation. Our simulations show that delocalisation dramatically increases charge-generation efficiency, partly by enabling excitons to dissociate in the bulk. Therefore, charge generation can be efficient even in devices with little to no energetic offset, including neat materials. Our findings demonstrate that the underlying quantum-mechanical effect that improves the charge-separation kinetics is faster and longer-distance hops between delocalised states, mediated by hybridised states of exciton and charge-transfer character.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.