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Ab Initio Study on Electronic Structures of Pentacene Molecular Crystals with Dopants

The electronic structures of iodine-doped and rubidium-doped pentacene molecular crystals are investigated by ab initio calculation based on the ultrasoft pseudopotential method. We find from charge transfer analysis that iodine, an electron acceptor, generates hole carriers, and rubidium, an electron donor, generates electron carriers at the edge of pentacene molecules. The calculation results support the two-dimensional electric conduction along the dopant sheet and the edges of pentacene molecules, which are well compatible with experimental observations.