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The interaction between fullerene-porphyrin dyad and graphene

Navin Kafle Alper Buldum

*Corresponding author: Alper Buldum buldum@uakron.edu

Materials2017,2,505doi:10.3934/matersci.2017.2.505

Recently, we showed that novel fullerene-porphyrin supramolecular nanowires are very promising structures to be used in organic photovoltaics and molecular electronics. These nanowires have clear channels for charge transport for electrons and holes, however, transparent conducting electrodes such as graphene are necessary for charge collection for solar cell operation. Here, we present theoretical investigations on fullerene-porphyrin dyad-graphene interactions for organic photovoltaics and molecular electronics. Atomic models of fullerene (C60), zinc-tetraphenylporphyrin (ZnTPP) and their dyad on a single layer graphene are created and their structural and electronic properties are studied using classical molecular mechanics and quantum ab-initio density functional theory calculations. Equilibrium structures are determined. Our studies show that the C60ZnTPP dyad and graphene interact more strongly than the individual C60 or ZNTPP molecules with graphene. It is also found that C60ZnTPP-graphene combined structure has metallic character with it has half-filled mixed electronic states at the Fermi level. Our investigations show that graphene is a promising electrode for organic photovoltaics and electronics involving C60ZnTPP.

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