Structural, electronic and mechanical properties of fluorinated graphene

Fluorinated graphene is the one of a number of possible chemical derivatives of graphene. An additional chemical bound with carbon atom turns it into sp3 hybridization state, which leads to a significant change in material properties. One of the unresolved issue of the theoretical study of such materials is the lack of a good approach to describing the distribution of functional groups. Here we want to describe our Boltzmann-like model of fluorine distribution in partially fluorinated graphene. Our approach is based on a simple machine learning technique with DFT fluorine-carbon binding energies for different surroundings as an training data. Such model allows us to generate fluorinated graphene structures with desirable functionalization percentage and structure ordering degree. Using described approach for structure generation we study the electronic and transport properties (were we reproduce the experimentally observable features in fluorinated graphene conductance) [1], thermal, mechanical and other properties of fluorinated graphene. The reported study was funded by RFBR, project number 19-32-60012.