ArticleThe journal of physical chemistry letters2018
Crossover from Hopping to Band-Like Charge Transport in an Organic Semiconductor Model: Atomistic Nonadiabatic Molecular Dynamics Simulation.
Article in The journal of physical chemistry letters, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 22 papers.
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Who cites it
22 citing papers in PubMed, 101 citations in OpenAlex.
- Paradoxical Suppression of Exciton Diffusion by Long-Range Interactions: A Large-Scale Nonadiabatic Dynamics Study.Precision chemistry · 2026Article
- Thermal Operational Stability in Organic Thin Film Transistors: The Critical Role of Interface Composition and Deposition Conditions.Small methods · 2026Article
- Bridging the gap between molecules and materials in quantum chemistry with localized active spaces.Nature communications · 2025Article
- Tuning Exciton Diffusion in Organic Semiconductors through Hybridization with Charge-Transfer Excitations.The journal of physical chemistry letters · 2025Article
- Electron transfer in multicentre redox proteins: from fundamentals to extracellular electron transfer.Bioscience reports · 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
- Article
- 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
- Exciton transport in molecular organic semiconductors boosted by transient quantum delocalization.Nature communications · 2022Article
- Electron and Hole Mobilities in Bulk Hematite from Spin-Constrained Density Functional Theory.Journal of the American Chemical Society · 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
- Bias-Polarity-Dependent Direct and Inverted Marcus Charge Transport Affecting Rectification in a Redox-Active Molecular Junction.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2021Article
- Charge Mobility in Discotic Liquid Crystals.International journal of molecular sciences · 2021Review
- Delocalised kinetic Monte Carlo for simulating delocalisation-enhanced charge and exciton transport in disordered materials.Chemical science · 2020Article
- Charge transport in high-mobility conjugated polymers and molecular semiconductors.Nature materials · 2020Review
- Evolutionary chemical space exploration for functional materials: computational organic semiconductor discovery.Chemical science · 2020Article
- Quantum localization and delocalization of charge carriers in organic semiconducting crystals.Nature communications · 2019Article
Corrections and comments
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Authors and funding
3 authors at 1 institution in 2 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The mechanism of charge transport (CT) in a 1D atomistic model of an organic semiconductor is investigated using surface hopping nonadiabatic molecular dynamics. The simulations benefit from a newly implemented state tracking algorithm that accounts for trivial surface crossings and from a projection algorithm that removes decoherence correction-induced artificial long-range charge transfer. The CT mechanism changes from slow hopping of a fully localized charge to fast diffusion of a polaron delocalized over several molecules as electronic coupling between the molecules exceeds the critical threshold V ≥ λ/2 (λ is the reorganization energy). With increasing temperature, the polaron becomes more localized and the mobility exhibits a "band-like" power law decay due to increased site energy and electronic coupling fluctuations (local and nonlocal electron-phonon coupling). Thus, reducing both types of electron-phonon coupling while retaining high mean electronic couplings should be part of the strategy toward discovery of new organics with high room-temperature mobilities.
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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.