ArticleScience advances2024
Thermoelectric transport in molecular crystals driven by gradients of thermal electronic disorder.
Article in Science advances, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed.
- Impact of dynamic electrostatic disorder on hole mobility in rubrene: a nonadiabatic molecular dynamics investigation.Journal of materials chemistry. C · 2026Article
- Model Structures and Electron Transfer Properties of Conductive Nickel-Organic Nanoribbons in Cable Bacteria.The journal of physical chemistry letters · 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
- Long spin lifetimes of charge carriers in rubrene crystals due to fast transient-localization motion.Nature communications · 2025Article
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Authors and funding
8 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Thermoelectric materials convert a temperature gradient into a voltage. This phenomenon is relatively well understood for inorganic materials but much less so for organic semiconductors (OSs). These materials present a challenge because the strong thermal fluctuations of electronic coupling between the molecules result in partially delocalized charge carriers that cannot be treated with traditional theories for thermoelectricity. Here, we develop a quantum dynamical simulation approach revealing in atomistic detail how the charge carrier wave function moves along a temperature gradient in an organic molecular crystal. We find that the wave function propagates from hot to cold in agreement with the experiment, and we obtain a Seebeck coefficient in good agreement with experimental measurements that are also reported in this work. Detailed analysis reveals that gradients in thermal electronic disorder play an important role in determining the magnitude of the Seebeck coefficient, opening unexplored avenues for the design of OSs with improved Seebeck coefficients.
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Registered trials
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