Wave Packet Dynamical Calculations for Charge Transport of Organic Semiconductors: Role of Molecular Vibrations and Trap Potentials

Abstract

We present a theoretical study of relationships between charge transport properties and disorder in rubrene single crystals. We take into account two different types of disorder, namely, intrinsic dynamical disorder due to intermolecular vibrations and extrinsic static disorder. Then we evaluate the transport properties using our wave-packet dynamical approach which gives us a unified theoretical description from hopping to band transport behavior. We show that the mobilities are completely changed from the intrinsic power-law temperature dependence to the thermally activated behavior by introduction of the extrinsic trap potentials.

Keywords:

• charge transport calculations
• organic semiconductors
• wave-packet dynamics

Acknowledgements

We acknowledge J. Takeya for valuable suggestions. Financial support was provided by JST-PRESTO “Molecular technology and creation of new functions.” Numerical calculations were performed at the Supercomputer Center, ISSP, University of Tokyo.