Transport properties in the rubrene crystal:: Electronic coupling and vibrational reorganization energy

Rubrene has recently attracted much attention in the field of organic semiconductors because of its very high mobilities at room temperature. These observations are a priori surprising, since the tetraphenyl substitution of the tetracene backbone (see Figure) is expected to lead to weak intermolecular interactions and, as a result, low carrier mobilities. This theoretical work provides a clear explanation for the origin of the high mobilities.