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

• 来源期刊: 中国物理B（英文版）
• 关键词: semi-hydrogenated MoN2 AA stacking first-principles two-dimensional materials
• 年，卷（期）: 2018,（6）
• 页码范围: 166-170
• 页数: 5页
• 语种: 英文
• DOI: 10.1088/1674-1056/27/6/060306

摘要

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.