Theory of the band structure of pentacene organic crystals

摘要

We report a systematic investigation of the band structure of pentacene crystals, using both density functional theory (DFT) and a simpler tight-binding (TB) approach. We use the DFT method to determine the equilibrium crystal structure and the band structure along the crystallographic axes. We then introduce an analytic π bonding TB model which fully accounts for the calculated DFT band dispersion. The calculated band widths, effective masses, and their anisotropy are in very good agreement with previous experimental estimates. The band anisotropy in the ab plane and the close similarity between the conduction and valence band dispersion are fully accounted for within the TB model.