Density Functional Theory Studies of Hole Mobility in Picene and Pentacene Crystals

Abstract

We have investigated the electronic properties and hole mobilities of picene and its isomer pentacene using the density functional theory and classical Marcus charge transfer theory. In pristine crystal with herringbone structure, pentacene and picene have drift hole mobilities of 2.147 and 0.644 cm2 V–1 s–1, respectively, which are consistent with recent experimental results. We also show that picene crystal can exhibit maximum mobility up to 2.629 cm2 V–1 s–1 along the π–π stacking direction, while the highest mobility of pentacene crystal exhibits along the herringbone stacking direction. Also the anisotropy of the mobility in the ab plane is 2.4 and 5.6 for picene and pentacene crystals, respectively. Since the air stability of picene is better than pentacene due to lower HOMO levels in picene, we suggest that picene and its homologous phenacenes series are promising candidates toward high mobility organic semiconductor devices with good air stability. This work also sheds light on the favorable or un...