Electronic structure of partially fluorinated graphene: The impact of adsorption patterns and dynamic stability

Abstract

The impact of fluorination on the stability and electronic structure of graphene is investigated by employing density functional theory calculations. It is observed that both the cell symmetry and dynamical stability (phonon dispersion spectra) are necessary for the identification of energetically optimum configurations. In general, an increase in band gap is observed with fluorination, which is in good agreement with the experimental studies. These results underscore the importance of employing key stability (energy, dynamical and thermal) filters for correct assessment of electronic properties of partially fluorinated graphene and may help to explain the inconsistencies of previous theoretical and experimental findings.