Volume 135, Number 4, August 2021
|Number of page(s)||7|
|Published online||02 November 2021|
Stacking effects on the structure and magnetic properties of MoN2
1 Key Laboratory of Materials Physics, Institute of Solid State Physics, HFIPS, Chinese Academy of Sciences Hefei 230031, PRC
2 University of Science and Technology of China - Hefei 230026, PRC
3 High Magnetic Field Laboratory, Chinese Academy of Sciences - Hefei 230031, PRC
4 Collaborative Innovation Center of Microstructures, Nanjing University - Nanjing 210093, PRC
Received: 20 July 2021
Accepted: 6 September 2021
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.
© 2021 EPLA
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