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.

中文翻译：

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二维堆叠的氢氧化镍和氮化镍的电子和磁性。

二维（2D）层状材料因其出色的固有特性和广泛的应用而备受关注。在这项工作中，通过第一性原理计算研究了氢氧化镍（Ni（OH）2）和氮化物XN（X = B，Al和Ga）异质结构的结构，电子和磁性。结果表明，原始的单层Ni（OH）2不具有宏观磁性，并且在两个最近的Ni原子之间具有反铁磁（AFM）耦合，可以通过异质结构调节电子结构。Ni（OH）2-GaN和Ni（OH）2-AlN异质结构保留了AFM耦合，而Ni（OH）2-BN异质结构具有较大的磁矩和铁磁（FM）耦合。在Ni（OH）2-GaN异质结构中发现了完全的电子-空穴分离。