Charge-transport properties of prototype molecular materials for organic electronics based on graphene nanoribbons
Literature Information
J. C. Sancho-García, A. J. Pérez-Jiménez
The semiconducting properties of molecular material prototypes for graphene nanoribbons are rationalized by quantum-chemical calculations. The present contribution focuses on the hole transport properties of circum(oligo)acenes and compares the intrinsic efficiency of these materials for charge transport in the hopping regime with respect to the (oligo)acenes parent compounds. The results at the molecular scale predict significantly higher mobilities in circum(oligo)acenes mainly due to lower electron–phonon coupling. The importance of non-covalent intermolecular interactions is also highlighted; the description of the dimeric nanostructures expected in thin films devices needs the inclusion of dispersion forces.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.










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