Anisotropy of the Mobility of Pentacene from Frustration
de Wijs, Gilles A. · Mattheus, Christine C. · de Groot, Robert A. · Palstra, Thomas T. M.
Original · EN
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.
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