ArticleAdvanced materials (Deerfield Beach, Fla.)2021
Impact of Nanoscale Morphology on Charge Carrier Delocalization and Mobility in an Organic Semiconductor.
Article in Advanced materials (Deerfield Beach, Fla.), 2021. 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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Who cites it
14 citing papers in PubMed.
- 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
- Extracting disorder parameters from optical spectra of non-fullerene acceptors.Materials horizons · 2025Article
- Long spin lifetimes of charge carriers in rubrene crystals due to fast transient-localization motion.Nature communications · 2025Article
- Exploring the Interplay of Lattice Dynamics and Charge Transport in Organic Semiconductors: Progress Toward Rational Phonon Engineering.Angewandte Chemie (International ed. in English) · 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
- Accessing the electronic structure of liquid crystalline semiconductors with bottom-up electronic coarse-graining.Chemical science · 2024Article
- Even a little delocalization produces large kinetic enhancements of charge-separation efficiency in organic photovoltaics.Science advances · 2022Article
- Exciton Dissociation in a Model Organic Interface: Excitonic State-Based Surface Hopping versus Multiconfigurational Time-Dependent Hartree.The journal of physical chemistry letters · 2022Article
- Implementation and Validation of Constrained Density Functional Theory Forces in the CP2K Package.Journal of chemical theory and computation · 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
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Authors and funding
5 authors.
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Abstract
A central challenge of organic semiconductor research is to make cheap, disordered materials that exhibit high electrical conductivity. Unfortunately, this endeavor is hampered by the poor fundamental understanding of the relationship between molecular packing structure and charge carrier mobility. Here a novel computational methodology is presented that fills this gap. Using a melt-quench procedure it is shown that amorphous pentacene spontaneously self-assembles to nanocrystalline structures that, at long quench times, form the characteristic herringbone layer of the single crystal. Quantum dynamical simulations of electron hole transport show a clear correlation between the crystallinity of the sample, the quantum delocalization, and the mobility of the charge carrier. Surprisingly, the long-held belief that charge carriers form relatively localized polarons in disordered OS is only valid for fully amorphous structures-for nanocrystalline and crystalline samples, significant charge carrier delocalization over several nanometers occurs that underpins their improved conductivities. The good agreement with experimentally available data makes the presented methodology a robust computational tool for the predictive engineering of disordered organic materials.
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