摘要：Design and synthesis of two-dimensional (2D) materials with robust ferromagnetism and biocompatibility is highly desirable due to their potential applications in spintronics and biodevices. However, the hotly pursued 2D sheets including pristine graphene, monolayer BN, and layered transition metal dichalcogenides are nonmagnetic or weakly magnetic. Using biomimetic particle swarm optimization (PSO) technique combined with ab initio calculations we predict the existence of a 2D structure, a monolayer of rocksalt-structured CrN (100) surface, which is both ferromagnetic and biocompatible. Its dynamic, thermal and magnetic stabilities are confirmed by carrying out a variety of state-of-the-art theoretical calculations. Analyses of its band structure and density of states reveal that this material is half-metallic, and the origin of the ferromagnetism is due to p - d exchange interaction between the Cr and N atoms. We demonstrate that the displayed ferromagnetism is robust against thermal and mechanical perturbations. The corresponding Curie temperature is about 675 K which is higher than that of most previously studied 2D monolayers.
