IPM Calendar  School/Center

Weekly Seminar
Density functional investigation of Graphene fluorination
Dr. Seyed Javad Hashemifar

Date : Wednesday , February 16, 2022
           14:00 - 15:00    

Fluorographene (FG) is a distinguished member of graphene (Gr) derivatives, which is formed by covering both sides of a Gr sheet with a fluorine monolayer. The applicable properties of FG added to its extraordinary features inherited from pristine graphene, have attracted great interest over the last decade. This system exhibits the widest measured band gap of about 3 eV among all of the Gr derivatives. A major experimental observation in the FG synthesis is that fluorination of the second side of the graphene is much slower than that of the first side and it is significantly accelerated by increasing temperature. These observations suggest the presence of some nontrivial and temperature-dependent mechanisms against the adsorption of fluorine atoms on the second facet of a graphene sheet. Hence, in this work, we employ accurate density functional calculations to provide new microscopic insights for a more precise understanding of the graphene fluorination procedure. We will show that after fluorination of the first facet of a graphene sheet, the available chemical species in the environment suddenly contaminate the second facet of the system and thus substantially slow down the full fluorination procedure.

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