Anisotropy of the Mobility of Pentacene from Frustration

The bandstructure of pentacene is calculated using first-principles density functional theory. A large anisotropy of the hole and electron effective masses within the molecular planes is found. The band dispersion of the HOMO and the LUMO is analyzed with the help of a tight-binding fit. The anisotropy is shown to be intimately related to the herringbone structure.