First-principles study on the electronic and magnetic properties of BN/CrOBr heterostructures

Abstract

Two-dimensional van der Waals magnetic heterostructures based on intrinsic ferromagnetic materials have potentially useful for realizing novel spintronic devices. Here, the electronic structure and magnetic property of BN/CrOBr heterostructures are investigated by using first-principles calculations. The calculations show that stacking patterns have no significant effects on the band structure of BN/CrOBr heterostructures, BN/CrOBr heterostructures are semiconductors with indirect band gap. The band gaps of CrOBr monolayer in BN/CrOBr heterostructures are reduced compared with the individual one. The total magnetic moment of CrOBr monolayer is not affected by h-BN monolayer. The h-BN monolayer enhances the in-plane magnetic anisotropy of CrOBr monolayer in BN/CrOBr heterostructures depends on stacking pattern. Furthermore, hole doping can switch the easy magnetization axis of BN/CrOBr heterostructure from in-plane to out-of-plane direction. The theoretical results show that BN/CrOBr heterostructure has potential applications in spintronics for its controllable magnetic anisotropy.