Stacking effects on the structure and magnetic properties of MoN2

Stacking mode plays an important role in determining the ground state properties of van der Waals layered materials. Here, we study the structure and magnetic properties of 2H-MoN2 with different stacked structures by using first-principles calculations. The results show that the AA, AB, and AB stacked structures are antiferromagnetic metals, while the AA and AB stacked structures form the N-N covalent bonds between the neighboring layers and become non-magnetic semiconductors. The magnetic mechanism is analyzed based on the orbital occupation states and the spin-exchange coupling. Our results provide a fundamental understanding of the connection between stacking mode and the magnetic properties of 2H-MoN2, paving the way to utilize it for spintronic applications.