【摘 要】
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Based on density functional theory,we investigate the electronic and magnetic properties of semi-hydrogenated,fully hydrogenated monolayer and bilayer MoN2.We f
【机 构】
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Department of Physics and Electronic Engineering, Tongren University, Tongren 554300, China“,”Depart
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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.
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