Fluorinated derivatives of sp2 graphene allotropes: Structure, stability, and electronic properties

By means of the DFT band structure calculations, we have explored the relative stability and electronic properties of 32 isomers of fluorinated derivatives of sp2 graphene allotropes, which comprise various carbon cycles Cn (n = 4, 5, 6, 7, 8, and 12). We have identified the most stable isomers of the examined systems. Besides, our data reveal that independently of the type of the electronic spectrum of parent sp2 graphene allotropes, their fluorinated forms are wide-band-gap semiconductors with direct Г-Г inter-band transitions.

Graphical abstractDownload high-res image (55KB)Download full-size imageHighlights► Thirty two various isomers of fluorinated forms of sp2 graphene allotropes are examined. ► Using DFT method, their stability, structural and electronic properties are predicted. ► These fluorinated derivatives will be of interest as new semiconducting materials.