Tunable magnetic moment and potential half-metal behavior of Fe-nanostructure-embedded graphene perforation

Abstract Doping with transition metal elements is an effective method to introduce magnetism in graphene, which could enable future graphene-based spintronic devices. Motivated by the recent experimental observation of a stable single layer iron membrane embedded in graphene perforation, we investigate the electronic and magnetic properties of the Fe-nanostructure-embedded graphene system based on first principles calculations. The results demonstrate that strain could lead to dramatic changes in the magnetic configurations for both small Fe clusters bonded to the edge carbon atoms of graphene perforation and the single layer Fe membrane fully embedded in the graphene layer. For optimal doping, a delicate balance can be achieved, which leads to a half-metallic electronic structure. This work suggests an easy and effective method to introduce and tune the magnetic properties of graphene, which offers a new direction for the development of future graphene-based spintronic devices.