Electronic and Magnetic Properties of Fluorinated Graphene with Different Coverage of Fluorine

Abstract

We have studied the electronic and magnetic properties of fluorinated graphene with different coverage of fluorine using first-principles calculations based on the density functional theory. The atomic structures, adsorption energies, and electronic structures of fluorinated graphene are investigated. Our results show that the electronic and magnetic properties of fluorinated graphene sheet exhibit strong dependence on the degree of fluorination. A precise adsorption of fluorine enables a tuning of the band gap from 0 to ∼3.13 eV as well as a transformation from nonmagnetic semimetal to nonmagnetic/magnetic metal, or to magnetic/nonmagnetic semiconductor. Therefore, our study suggests that the property of graphene can be modified by absorbing different amounts of fluorine.