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 ferroma...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 quasidirect 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.展开更多
基金supported by the National Natural Science Foundation of China(Grant Nos.11747168,11604246,and 11704007)the Natural Science Foundation of Guizhou Provincial Education Department,China(Grant Nos.KY[2015]384,KY[2015]446,and KY[2017]053)+1 种基金the Natural Science Foundation of Guizhou Provincial Science and Technology Agency(Grant Nos.LH[2015]7232 and LH[2015]7228)the Science Research Foundation of Tongren University,China(Grant No.trxy DH1529)
文摘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 quasidirect 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.
