Emergence of magnetic behavior in AB-stacked bilayer graphene via Fe-doping

• Published in: Vacuum Vol. 182; p. 109685
• Main Authors: Singla, Renu, Thakur, Jyoti, Rani, Priti, Kumar, Sarvesh, Hackett, Timothy A., Kashyap, Manish K.
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 01.12.2020
• Subjects: Bilayer graphene; DFT; PAW; Spintronics; Bilayer graphene; DFT; PAW; Spintronics
• ISSN: 0042-207X; 1879-2715
• DOI: 10.1016/j.vacuum.2020.109685

Bilayer graphene (BLG) as an electronic device has distinctive electronic properties in contrast to the monolayer graphene (MLG). The electronic and magnetic properties of BLG can be tailored effortlessly by authorizing an electric field, tacking dopant, and adatom. We have studied these properties of AB-stacked BLG on Fe-doping using a first-principles study with projector augmented wave (PAW) method under generalized gradient approximation (GGA). This doping is canvassed in three different configurations: Top, Bridge, and Hollow type. Our results manifest that the doping generates spin polarization and induces substantial magnetic moments in all three configurations. In the midst of all, the top configuration turns up energetically favorable. The genesis of magnetism begins with the interplay of Fe-3d states interacting with C-2p states in the environs of the doping site, which leads to band shifting at Fermi level (EF) and thus inducing the magnetic response in bilayer graphene. •Fe-doping induces significant magnetism in bilayer graphene (BLG).•Half metallicity with 100% spin polarization is observed in Fe-doped BLG for all configurations (H-type, B-type and T-type).•The strong hybridization of Fe-3d states with C-2p states originates the magnetic behavior in BLG.