Electronic and optical properties of fluorinated graphene within many-body Green’s function framework
Wang, Kangli and Shao, Jingjing and Paulus, Beate – 2021
In this article, a systematic examination of the electronic and optical properties of partially fluorinated graphene is presented. In order to capture a large variety of fluorination degrees and configurations, different sizes of the supercell combining with various degrees of fluorination are considered. On top of periodic density functional theory, the G0W0 method and the G0W0Γ method within many-body Green’s function framework are employed. Including the description of electron–hole interactions, the optical spectra based on the Bethe–Salpeter equation are calculated. Two-sided fluorination with compact fluorination arrangements is energetically most favorable. The fluorination degree has a determined impact on the bandgap value in the system, while the fluorination pattern strongly influences the characteristics of the bands in the electronic structures. Depending on the polarization of the applied electromagnetic field, the optical absorption spectra of the same structure could vary significantly. These interesting results suggest the potential applications of partially fluorinated graphene as optoelectronic materials.