Absorption and reflectivity of the lithium niobate surface masked with a graphene layer

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...

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Bibliographic Details
Published in:AIP advances 2017-01, Vol.7 (1), p.015305-015305-8
Main Authors: Salas, O., Garcés, E., Castillo, F. L., Magaña, L. F.
Format: Article
Language:English
Subjects:
Absorption
Density functional theory
Graphene
Lithium niobates
Molecular dynamics
Physical properties
Reflectance
Surface chemistry
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Summary: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.
ISSN:2158-3226
2158-3226
DOI:10.1063/1.4974745