Designing Fe Nanostructures at Graphene/h-BN Interfaces

Abstract

Tailor-made magnetic nanostructures offer a variety of functionalities useful for technological applications. In this work, we explore the possibilities of realizing Fe nanostructures at the interfaces of 2D graphene and h-BN by ab initio density functional calculations. With the aid of ab initio Born-Oppenheimer molecular dynamics simulations and diffusion barriers calculated by nudged elastic band method, we find that (i) diffusion barriers of Fe on BN are much smaller than those on graphene, (ii) the Fe adatoms form clusters within a short time interval (~2.1 ps) and (iii) Fe clusters diffuse easily across the C-N interface but become immobile at the C-B interface. The calculated magnetic exchange coupling between Fe clusters at C-B interfaces varies non-monotonically as a function of the width of BN separating the graphene parts. One may envisage design of magnetic nanostructures at the C-B interface of 2D graphene/h-BN hybrids to realize interesting applications related to spintronics