Prediction of the Absolute Charge Mobility of Molecular Semiconductors: the Case of Rubrene

The absolute value of the hole mobility , computed for the case of rubrene without adjustable parameters (see figure), is in excellent agreement with experiments. The diffusion of the hole is limited by thermal fluctuations of the intermolecular coupling. The system parameters are computed using a combination of classical molecular‐dynamics simulations and quantum chemical methods. The effect of intramolecular reorganization energy is included in the model.