Predictions of Hole Mobilities in Oligoacene Organic Semiconductors from Quantum Mechanical Calculations
Wei-Qiao Deng, William A. Goddard III
Abstract
We estimate the hole mobility for oligoacene crystals using quantum mechanics (QM) to calculate the reorganization energy and electron-transfer coupling matrix elements and molecular dynamics (MD) to do the thermal averaging. Using an incoherent transport model we calculate a hole mobility of 6.5 cm_2/(V s) for pentacene crystals at 300 K. This can be compared to recent experimental results of 5 cm^2/(V s). However, we find that an alternative packing into the crystal could lead to a hole mobility of 15.2 cm^2/(V s). This suggests that current materials might still be improved by a factor of ∼3. Such calculations might be useful for finding solid-state structures that would increase the hole mobility for use in high-performance molecular devices.
Group Members
Deng, W. & III, W. A. G. (2004). Predictions of Hole Mobilities in Oligoacene Organic Semiconductors from Quantum Mechanical Calculations. *J. Phys. Chem. B*, *108*(25), 8614-8621. https://doi.org/10.1021/jp0495848