Structure and electronic properties of fluorographenes, graphanes and hydroxygraphenes

The analysis and generalization of the calculation results of the structure, electronic and energy characteristics of graphene monolayer polymorphs $L_{6}$, $L_{4-8}$, $L_{3-12}$, $L_{4-6-12}$, $L_{5-7}$ functionalized with fluorine, hydrogen and hydroxyl group atoms has been carried out. It has been established that in graphanes and fluorographenes, as the deformation parameter increases, the sublimation energy decreases and the lattice constant increases. The sublimation energy decreases in the sequence: hydroxygraphenes, fluorographenes, graphanes. The studied materials have a band gap ranging from 1.93 to 6.46 eV. It has been established that the band gap decreases with increase of sublimation energy. With an increase of the electronegativity of the attached atoms (groups), the sublimation energy increases, and the band gap decreases. Graphanes have the lowest sublimation energy and the largest band gap.