title: 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 (X = 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.
authors.affiliation: 1] Hunan Key Laboratory for Micro-Nano Energy Materials and Device, Department of Physics, Xiangtan University, Hunan, 411105, China [2] Beijing Computational Science Research Center, Beijing 10084, China.
authors.forename: Xiao-Lin
authors.initials: XL
authors.lastname: Wei
authors.affiliation: 1] Beijing Computational Science Research Center, Beijing 10084, China [2] Departments of Physics and Electronics, Hengyang Normal University, Hengyang 421008, China [3] Chengdu Green Energy and Green Manufacturing Technology R&D Center, Chengdu, Sichuan, 610207, China.
authors.forename: Zhen-Kun
authors.initials: ZK
authors.lastname: Tang
authors.affiliation: 1] Hunan Key Laboratory for Micro-Nano Energy Materials and Device, Department of Physics, Xiangtan University, Hunan, 411105, China [2] Beijing Computational Science Research Center, Beijing 10084, China.
authors.forename: Gen-Cai
authors.initials: GC
authors.lastname: Guo
authors.affiliation: Beijing Computational Science Research Center, Beijing 10084, China.
authors.forename: Shangyi
authors.initials: S
authors.lastname: Ma
authors.affiliation: Beijing Computational Science Research Center, Beijing 10084, China.
authors.forename: Li-Min
authors.initials: LM
authors.lastname: Liu