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Salas, O.; Garcés, E.; Castillo, F. L.; Magaña, L. F.
AIP advances, 01/2017, Letnik: 7, Številka: 1Journal Article
We performed simulations of the interaction of a graphene layer with the surface of lithium niobate utilizing density functional theory and molecular dynamics at 300K and atmospheric pressure. We found that the graphene layer is physisorbed on the lithium niobate surface with an adsorption energy of -0.8205 eV/(carbon-atom). Subsequently, the energy band structure, the optical absorption and reflectivity of the new system were calculated. We found important changes in these physical properties with respect to the corresponding ones of a graphene layer and of a lithium niobate crystal.
