Electrophysical properties of thin films of holey graphene functionalized with carbonyl groups

Using the density functional theory based tight binding method, we have studied the effect of carbonyl groups on the electrophysical properties of thin films of holey graphene with almost circular holes with a diameter of 1.2 nm and a neck width of 0.7–2 nm. The landing of functional groups was carried out on atoms at the edges of the hole based on an analysis of the map of partial charge distributions according to Mulliken. The phenomenon of charge transfer from carbonyl groups to holey graphene during their interaction has been established. Regularities of changes in the specific electrical conductivity of the films under study with increasing neck width in the “zigzag” direction and in the “armchair” direction of the hexagonal graphene lattice have been revealed. It was shown that the electrical conductivity changes abruptly in the “zigzag” direction and demonstrates a close to linear increase in the “armchair” direction. The presence of anisotropy of electrical conductivity in films of holey graphene was discovered when choosing the direction of quantum electron transport.