One major obstacle in the field of graphene electronics is the innate chemical passivity of graphene. In order to integrate graphene in various devices and applications, it is necessary to develop a procedure that will grow stable layers of functional materials. A possible approach would be to functionalize epitaxial graphene by using physisorption of various organic molecules.<br/><br/>In this work, the electronic properties of pristine graphene and Zn-phthalocyanine physisorbed on graphene were calculated density functional theory with a plane wave basis. The Perdew-Burke-Ernzerhof functional with dispersion correction (PBE-D) was used, and the system under study was considered in the two dimension super-cell approximation. The pseudopotentials were generated by a projector augmented wave method. Benchmark studies were also performed to ensure that the cutoff energy and the cell dimension parameters lead to convergence. The density of states were obtained for both surfaces for both pristine and absorbed graphene, and charge distribution was also analyzed. We present comparison of DFT results with Scanning Tunneling Microscopy/Spectroscopy data measured on the same surfaces.

First-principle study of the structural and electronic properties of graphene on Zn(II) phthalocyanine tetrasulfonic acid adsorption

249th National Meeting (2015)

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