Dynamical Mean-Field Theory Study of Correlated Electronic Structures and the Phase Diagram of Hydrocarbon Superconductors

We have studied correlated electronic structures and the phase diagram of electron-doped hydrocarbon molecular solids, based on the dynamical mean-field theory. We have determined the phase diagram of hydrocarbon molecular solids as functions of doping and energy parameters including the Coulomb correlation, the Hund coupling, and the molecular-orbital (MO) energy level splitting. We have found that the hydrocarbon superconductors (electron-doped picene and coronene) belong to the multi-band Fermi liquid state, while non-superconducting electron-doped pentacene belongs to the single-band state in the proximity of the metal-insulator transition. The size of the MO energy level splitting plays an important role in deriving the superconductivity of electron-doped hydrocarbon solids. The multi-band nature of hydrocarbon solids from the small MO energy level splitting boosts the superconductivity through the enhanced density of states at the Fermi level.