Fluorine adsorption on the graphene films: From metal to insulator

• This paper reports the systematic study of fluorine adsorbed on graphene in various coverages.
• The magnetic properties of graphene with F adatoms are explored in this paper.
• Possible high-efficiency photovoltaic configurations are predicted in advance for fluorinated graphene.

Electronic structures of fluorinated graphene are investigated by calculations using first-principle density functional theory (DFT). Our results suggest that the average charges on carbons reduce and the adsorption energies increase along with increasing coverages, this agrees with other theoretical/experimental works which show that F adsorption causes p-doping to the graphene. All of the stable configurations with different coverages have a band gap except for the case with one atom adsorption which is metallic. There is a magnetic moment when the number of F adatoms in a supercell on graphene sheet is odd. The magnetism comes from the distortion caused by the interaction between F atom and graphene, which was also manifested in the experimental works of Nair et al. (2012). The band gap range implies that fluorinated graphene, at certain coverage levels, might be useful for solar applications.

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