Electronic and Magnetic Properties of the Graphene/Y/Co(0001) Interfaces: Insights from the Density Functional Theory Analysis.

ABSTRACT: The effect of Y intercalation on the atomic, electronic, and magnetic properties of the graphene/Co(0001) interface is studied using state-of-the-art density functional theory calculations. Different structural models of the graphene/Y/Co(0001) interface are considered: (i) graphene/Y/Co(0001), (ii) graphene/1ML-YCo₂/Co(0001), and (iii) graphene/bulk-like-YCo₂(111). It is found that the interaction strength between graphene and the substrate is strongly affected by the presence of Y at the interface and the electronic structure of graphene (doping and the appearance of the energy gap) is defined by the Y concentration. For the Co-terminated interfaces between graphene and the metallic support in the considered systems, the electronic structure of graphene is strongly

SUBMITTER: Yue W 

PROVIDER: S-EPMC8892483 | biostudies-literature | 2022 Mar

REPOSITORIES: biostudies-literature