The structure and electronic properties of fluorinated graphene

Graphene has a number of unique properties, which attracts the attention of many researchers. In addition to the fundamental interest associated with the “relativistic” behavior of charge carriers, graphene is promising as a material for nano-, optoelectronic and plasmonic devices. When we talk about the advantages of graphene-based devices in the literature, they everywhere mention: high electron mobility, the ability to effectively control electrical and optical properties using an external voltage. The efficiency in this case is due to the low density of electronic states arising from the linearity of the spectrum. The main obstacle to the use of graphene in electronics is the absence of a band gap between the valence and conduction bands. Chemical modification of graphene layers is of great importance for the development of new materials, since it not only opens the gap between the valence and conduction bands, but also makes it possible to control its width. Therefore, one of the areas of research for such systems is chemical functionalization, namely, the adsorption of one graphene layer by fluorine atoms. In this paper, we have studied the structural and electronic properties of fluorinated graphene depending on the concentration of adsorbed fluorine and on the location of the fluorine atom in the crystal lattice, using first principles calculations based on density functional theory. The results show that the electronic properties of a fluorinated graphene sheet strongly depend on the degree of fluorination and the location of atoms in the crystal lattice.

density functional theory, generalized gradient approximation, exchange correlation potential, graphene, fluorinated graphene, structural optimization, supercell, valence band, conduction band, forbidden band, band structure

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