ArticleChemical science2020
Delocalised kinetic Monte Carlo for simulating delocalisation-enhanced charge and exciton transport in disordered materials.
Article in Chemical science, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 14 papers.
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14 citing papers in PubMed.
- Delocalization versus Coherence under Vibrational and Environmental Disorder in Photoexcited Supramolecular Aggregates.Journal of the American Chemical Society · 2026Article
- Efficient Calculation of Electrostatic Energies for Large-Scale Nonadiabatic Molecular Dynamics in a Site Basis.Journal of chemical theory and computation · 2026Article
- Transiently delocalised hybrid quantum states are gateways for efficient exciton dissociation at organic donor-acceptor interfaces.Nature communications · 2025Article
- Models connecting microstructure and charge transport in disordered semiconducting polymers: from theories to digital design.Materials horizons · 2025Review
- Thermoelectric transport in molecular crystals driven by gradients of thermal electronic disorder.Science advances · 2024Article
- Exciton Transport in the Nonfullerene Acceptor O-IDTBR from Nonadiabatic Molecular Dynamics.Journal of chemical theory and computation · 2024Article
- Review
- Delocalisation enables efficient charge generation in organic photovoltaics, even with little to no energetic offset.Chemical science · 2024Article
- Directed exciton transport highways in organic semiconductors.Nature communications · 2023Article
- Even a little delocalization produces large kinetic enhancements of charge-separation efficiency in organic photovoltaics.Science advances · 2022Article
- Exciton transport in molecular organic semiconductors boosted by transient quantum delocalization.Nature communications · 2022Article
- Charge Transport in Organic Semiconductors: The Perspective from Nonadiabatic Molecular Dynamics.Accounts of chemical research · 2022Review
- Impact of Nanoscale Morphology on Charge Carrier Delocalization and Mobility in an Organic Semiconductor.Advanced materials (Deerfield Beach, Fla.) · 2021Article
- Formally exact simulations of mesoscale exciton dynamics in molecular materials.Chemical science · 2021Article
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Authors and funding
5 authors.
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Abstract
Charge transport is well understood in both highly ordered materials (band conduction) or highly disordered ones (hopping conduction). In moderately disordered materials-including many organic semiconductors-the approximations valid in either extreme break down, making it difficult to accurately model the conduction. In particular, describing wavefunction delocalisation requires a quantum treatment, which is difficult in disordered materials that lack periodicity. Here, we present the first three-dimensional model of partially delocalised charge and exciton transport in materials in the intermediate disorder regime. Our approach is based on polaron-transformed Redfield theory, but overcomes several computational roadblocks by mapping the quantum-mechanical techniques onto kinetic Monte Carlo. Our theory, delocalised kinetic Monte Carlo (dKMC), shows that the fundamental physics of transport in moderately disordered materials is that of charges hopping between partially delocalised electronic states. Our results reveal why standard kinetic Monte Carlo can dramatically underestimate mobilities even in disordered organic semiconductors, where even a little delocalisation can substantially enhance mobilities, as well as showing that three-dimensional calculations capture important delocalisation effects neglected in lower-dimensional approximations.
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