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The relationship between structure and charge transport properties of phenacene organic semiconductors has been studied with focus on [6] → [10]phenacene. Upon inserting phenyl rings, the π-extended structure results in strong electronic coupling interactions and reduction of reorganization energy. Using the classical Marcus charge transport theory, we predict that hole mobility in the phenacene series increases gradually up to 8.0 cm2 V-1 s-1 at [10]phenacene. This is remarkably high among other discovered OSCs, surpassing that of pentacene. Moreover, we notice that the experimental hole mobility of [6]phenacene is unusually low, inconsistent with other members in the same series. Thus, we performed full structural relaxation on phenacene and revealed similarities between theoretical and experimental crystal structures for all the members except [6]phenacene. We propose a new structure of [6]phenacene under the consideration of van der Waals force with smaller lattice parameters a* and b* compared to the experimental structure. Our new structural calculation fits well with the existing trend of hole mobility, energy gaps, effective masses, bandwidth and lattice parameters. Single-shot G0W0 calculations are performed to verify our structures. The results give a hint that the improvement in [6]phenacene efficiency lies on the intermolecular distance along the stacking direction of the crystal. Phenacene compounds generally have small effective masses, high charge transfer integrals and moderate reorganization energies necessary for hole transport. Our results suggest that the phenacene series, in particular [6] → [10]phenacene, have high charge mobility and air stability essential for achieving high efficiency electronic devices.

Remarkable charge-transfer mobility from [6] to [10]phenacene as a high performance p-type organic semiconductor