Fluorographynes: Stability, structural and electronic properties

In the graphyne sheets, the presence of a variable amount of sp2/sp1 atoms, which can be transformed into sp3-like atoms by covalent binding with one or two fluorine atoms, respectively, allows one to assume the formation of fluorinated graphynes (fluorographynes) with variable F/C stoichiometry. Here, employing DFT band structure calculations, we examine a series of fluorographynes, and the trends in their stability, structural and electronic properties have been discussed as depending on their stoichiometry: from C2F3 (F/C = 1.5) to C4F7 (F/C = 1.75).

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► Structural models of fluorinated graphynes are proposed.
► Trends in stability of fluorographenes with variable F/C content are evaluated.
► Electronic properties of these structures are predicted and discussed.