Electronic and magnetic properties of semihydrogenated, fully hydrogenated monolayer and bilayer MoN₂ sheets

Based on density functional theory, we investigate the electronic and magnetic properties of semi-hydrogenated, fully hydrogenated monolayer and bilayer MoN₂. We find that the AB stacking bilayer MoN₂ exhibits ferromagnetic coupling of intralayer and antiferromagnetic coupling of interlayer, however, the ground states of the semi-hydrogenated, fully hydrogenated monolayer and AA stcaking bilayer MoN₂ are nonmagnetic. The fully hydrogenated system has a quasi-direct band-gap of 2.5 eV, which has potential applications in light-emitting diode and photovoltaics. The AB stacking bilayer MoN₂ shows the Dirac cone at K point in BZ around Fermi energy. Furthermore, the interlayer of the AB stacking bilayer MoN₂ is subjected to a weak van der Waals force, while the interlayer of the AA stacking forms N-N covalent bond.