In this study charge transport along zinc porphyrin-based molecular wires is simulated, considering both bandlike and hopping mechanisms. It is shown that bandlike transport simulations yield significantly overestimated hole mobility values. On the basis of kinetic and thermodynamic considerations, it is inferred that charge transport along zinc porphyrin-based molecular wires occurs by small polaron hopping. Hole mobility values on the order of 0.1 cm(2) V(-1) s(-1) are found from small pola...Expand abstract
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Mechanism of charge transport along zinc porphyrin-based molecular wires.
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