Theoretical study of the mixed-orbital charge-transport characteristics of a zigzag-shaped organic semiconductor with a unique HOMO configuration

As for the state-of-art molecular design of organic semiconductors (OSCs), mixed-orbital charge-carrier transport strategy has been proposed recently. Here, the theoretical study of a zigzag-shaped OSC, C10–Th–ChDT, with the unique highest occupied molecular orbital (HOMO) configuration has been performed. Interestingly, the electronic coupling between HOMO and third HOMO contributes to the orbital mixing, and the degree of orbital hybridization exhibits little variation for the displacement along the molecular longitudinal axis. These results imply the additional advantage of such HOMO configuration in mixed-orbital charge-carrier transport and provide with the insight into the molecular design strategy based on the orbital engineering.