Coverage-dependent magnetic and electronic properties of graphene with Co adatoms
arXiv:2107.08260 · doi:10.1142/S0129183121501655
Abstract
Decorating two-dimensional materials with transition-metal adatoms is an effective way to bring about new physical properties that are intriguing for applications in electronics and spintronics devices. Here, we systematically studied the coverage-dependent magnetic and electronic properties of graphene decorated by Co adatoms, based on first-principles calculations. We found that the if the Co coverage is larger than 1/3 ML, the Co atoms will aggregate to form a Co monolayer and then a van der Waals bilayer system between the Co monolayer and graphene forms. When the Co coverage is <= 1/3 ML, the Co adatom is spin polarized with spin moment varying from 1.1 ~ 1.4 μB. The d(xz/yz) and d(xy/x2-y2 ) orbitals of Co hybridize significantly with the π bands of graphene, which generates a series of new bands in the energy range from -2 eV to 1 eV with respect to Dirac point of graphene. In most cases, the new bands near the Fermi level lead to topological states characterized by the quantum anomalous Hall effect.
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