Affiliation:
1. Institut für Chemie und Biochemie, Freie Universität Berlin, Arnimallee 22, 14195 Berlin, Germany
Abstract
Graphene has gained significant attention since its discovery in 2004, and the modification of few-layer graphene provides a platform to tailor its physical and electronic properties. In this study, we employed unrestricted density functional theory (DFT) with the PBE+U functional to investigate the electronic and magnetic properties of FeCl3-intercalated bilayer graphene (BLG). Both in BLG and stage-2 intercalated graphite, a distinct localization of electrons on a specific Fe atom is evident, gaining approximately 0.245 electrons evaluated with Bader analysis, while the holes are delocalized within the graphene layers. This results in p-doped graphene, characterized by a shift of the Dirac cone by 0.74 eV for BLG and 0.70 eV for stage-2 intercalated graphite. Ferromagnetic ordering is observed within the plane of FeCl3-intercalated BLG, whereas the FeCl3 layers exhibit antiferromagnetic coupling in stage-2 intercalated graphite. The ferromagnetic nature and electronic structure of the FeCl3-intercalated BLG is retained under pressure.