The charge transfer (CT) properties of a Zinc Phthalocyanine (ZnPc) film deposited over a single- or double-layer of graphene are studied by means of density functional theory (DFT) with periodic boundary conditions (PBC). We use our recent extension [1] of the Fock matrix reconstruction [2,3] for the calculation of the transfer integrals in PBCs and the Γ-point approximation. In agreement with experiment [4], we found that the charge transfer critically depends on the number of layers and on the relative position between ZnPc and the layers(s). Our results suggest a procedure to achieve a better understanding the CT properties in graphene systems, which may lead to better design strategies. [1] Biancardi A., Caraiani C., Caricato M., Investigation of charge transfer from a film of Zinc Phthalocyanine to single- and double-layer graphene (in preparation). [2] Valeev E. F., Coropceanu V., Da Silva Filho D. A., Salman S., Bredas J.-L., Effect of electronic polarization on charge-transport parameters in molecular organic semiconductors. J. Am. Chem. Soc. 2006, 128, 9882 [3] Kirkpatrick J., An approximate method for calculating transfer integrals based on the ZINDO Hamiltonian. Int. J. Q. Chem. 2007, 108, 51 [4] Wang T., Liu Q., Caraiani C., Zhang Y., Wu J., Chan W-L., Effect of Interlayer Coupling on Ultrafast Charge Transfer from Semiconducting Molecules to Mono- and Bilayer Graphene. Phys. Rev. Appl. 2015, 4, 014016

Investigation of charge transfer from a film of Zinc phthalocyanine to single- and double-layer graphene

251st National Meeting (2016)

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