Modelling of epitaxial graphene functionalization

Abstract

A new model for graphene, epitaxially grown on silicon carbide is proposed. Density functional theory modelling of epitaxial graphene functionalization by hydrogen, fluorine and phenyl groups has been performed with hydrogen and fluorine showing a high probability of cluster formation in high adatom concentration. It has also been shown that the clusterization of fluorine adatoms provides midgap states in formation due to significant flat distortion of graphene. The functionalization of epitaxial graphene using larger species (methyl and phenyl groups) renders cluster formation impossible, due to the steric effect and results in uniform coverage with the energy gap opening.

15 pages, 4 figures, to appear in Nanotechnology

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• A new route towards uniformly functionalized single-layer graphene

Cited by in corpus (6)

• A Chemical Route to Graphene for Electronics and Spintronics Device Applications
• Covalent functionalization of strained graphene
• On the Nature of Interlayer Bonds in Two-dimensional Materials
• Penetration of alkali atoms throughout graphene membrane: theoretical modeling
• Absence of stable atomic structure in fluorinated graphene
• Highly Fluorinated Graphene