Electronic and magnetism properties of two-dimensional stacked nickel hydroxides and nitrides

Abstract

Two-dimensional (2D) layered materials receive a lot of attention because of their outstanding intrinsic properties and wide applications. In this work, the structural, electronic and magnetic properties of nickel hydroxides (Ni(OH) 2) and nitrides XN (Xâ €‰=â €‰B, Al, and Ga) heterostructures are studied by first-principles calculations. The results show that the pristine monolayer Ni(OH) 2 owns no macro magnetism with antiferromagnetic (AFM) coupling between two nearest Ni atoms, the electronic structure can be modulated through the heterostructures. The Ni(OH) 2 -GaN and Ni(OH) 2 -AlN heterostructures retain the AFM coupling, while Ni(OH) 2 -BN heterostructure have a larger magnetic moment with ferromagnetic (FM) coupling. The complete electron-hole separation is found in the Ni(OH) 2 -GaN heterostructure. The tunable electronic and magnetic properties of the Ni(OH) 2 -XN heterostructures open a new door to design the spintronic devices in the 2D stacked nanostructures.