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Electronic and Magnetic Properties of FeCl3 Intercalated Bilayer Graphene

J. Dai, S. Yadav, B. Paulus – 2023

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.

Title
Electronic and Magnetic Properties of FeCl3 Intercalated Bilayer Graphene
Author
J. Dai, S. Yadav, B. Paulus
Date
2023
Identifier
DOI: 10.3390/c9040095
Source(s)
Citation
MDPI, C 2023, 9(4), 95