Graphene-based materials possess different electronic and optical properties for wide sensor applications. Employing density functional theory, the structure and impact of low-concentration of fluorine (F) defects on the electronic and optical properties of graphene were investigated. When F bonds to a carbon atom of graphene, the carbon atom is pulled slightly above the graphene plane creating what is referred to as a CF defect, and a valence band (BF) near the Fermi level is formed. Depending on the F binding sites, the BF can serve as a valence band or a conduction band and only few configurations of the F-binding graphene can open a band gap. Such results indicate that the band gap opening for graphene with low F-adsorption level strongly depends on the F-binding configurations, which is different from the fully or highly partial fluorinated graphene. The CF defect also alter the optical properties of graphene.

Band-gap opening and optical properties of graphene binding with low-concentration fluorine

2019 Fall National Meeting

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