Geometric and magnetic properties of Co adatom decorated nitrogen-doped graphene

Abstract

The potential for nitrogen doped graphene with dispersed Co metal atoms as a candidate material for future spintronic applications was studied using first-principles calculations. Among the three types of defective structures, the pyridinic and pyrrolic systems were demonstrated to be structurally stable since the binding energy between the Co adatom and these substrate layers exceeded the cohesive energy of Co metal alone. Also, Co adatom on these two structures showed high magnetic moment values, which surpassed that of the Co metal bulk. From these results, it is shown that the pyridinic and pyrrolic N defects on graphene have a positive effect on the geometric stability and magnetic property of decorated Co atoms.