The study of melting and desorption process of single-sided and both-sided fluorinated graphene using molecular dynamics

Fluorine adsorption on graphene adjusts its band gaps, therefore fluorinated graphene is one of the functional compounds in the electronics industry. In this paper, we investigate the process of melting, fluorine desorption and structural changes due to increasing temperature in single-sided and both-sided fluorinated graphene within molecular dynamics theory and compare the results with the same configuration of hydrogenated graphene structures. Our results reveal that the transition phase from solid-state to the molten state in both-sided fluorinated graphene is accompanied by the formation of polymer chains of carbon and fluorine atoms if the concentration of fluorine atoms extend beyond 50%. In contrast, the results show that in single-sided fluorinated graphene the fluorine atoms are desorbed from the graphene surface, before the beginning of the transition phase. Our calculations also indicate that, unlike two-sided fluorinated graphene structures, the structural changes caused by the increase in temperature in single-sided and both-sided hydrogenated graphene are similar to that of single-sided fluorinated graphene, but at a lower temperature.