Theory on carrier dynamics in branching conjugated molecular wires

Abstract The dynamics of charge carriers is investigated theoretically in phenylene-based molecular wires with branching at meta -positions. Simulations based on the Su–Schrieffer–Heeger model demonstrate that a polaron accelerated by an electrostatic field is reflected at around the branching unit. This result would be closely related to the characteristic feature in meta -connection that it breaks effectively π -conjugation. The present theoretical work suggests the importance of molecular design at the linking unit in this kind of molecular wires to attain desirable transport properties.