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.

Spatial separation of photo-generated electron-hole pairs in BiOBr/BiOI bilayer to facilitate water splitting

“…Finally, we note that although spatial separation of photo-generated electron-hole pairs of several heterogeneous bilayers have been speculated3536373839, the spatial separation of these local electron/hole states are typically valid only at the CBM/VBM edges but these bilayers generally do not possess high optical absorptivity in such VBM-CBM band-edge excitation. In contrast, in the case of the BiOBr/BiOI bilayer, the domination of local DOS belong to the I atoms of the BiOI layer is valid from the VMB edge to about 1eV below the edge, and the domination of the local DOS belong to the Bi atoms of the BiOBr layer is also valid from the CMB edge to about 4eV above the edge.…”

Tunable electronic and magnetic properties of MoSi2N4 monolayer via vacancy defects, atomic adsorption and atomic doping

“…The 2DMs have demonstrated real and potential optical, electrical, mechanical, thermoelectrical, catalytic, energy conversion and storage, spintronic, photonics, etc. applications [3][4][5][6][7][8][9]. 2DMs-based devices exhibit outstanding characteristics with appropriate optical gain, controllable spectrum sensitivity, large photoresponse bandwidth, and acceptable conversion efficiency [10].…”

Ferromagnetic metal conversion directly from two-dimensional nickel hydroxide

“…Figure 1(a) is a structural model of Ni(OH) 2 nanosheet. Electronic and magnetic properties in the nickel hydroxide nanosheets have been studied by simulations based on first-principles calculations [15][16][17][18][19]. Figure 1(b) shows an atomic force microscopy image of the nanosheets deposited on a highly doped conductive Si substrate by the Langmuir-Blodgett method.…”