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

doi:10.1088/1674-1056/27/6/060306

Abstract 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.

Keywords: semi-hydrogenated MoN₂ AA stacking first-principles two-dimensional materials

Received: 19 December 2017
Revised: 21 March 2018
Accepted manuscript online:

PACS:	03.75.Hh	(Static properties of condensates; thermodynamical, statistical, and structural properties)
	62.23.Kn	(Nanosheets)
	68.65.Ac	(Multilayers)

Fund: Project 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),the Natural Science Foundation of Guizhou Provincial Science and Technology Agency (Grant Nos.LH[2015]7232 and LH[2015]7228),and the Science Research Foundation of Tongren University,China (Grant No.trxyDH1529).

Corresponding Authors: Yun Zhang, Wei-Xi Zhang
E-mail: Zhangyun_xtu@163.com;zhangwwxx@sina.com

Cite this article:

Yan-Chao She(佘彦超), Zhao Wei(魏昭), Kai-Wu Luo(罗开武), Yong Li(李勇), Yun Zhang(张云), Wei-Xi Zhang(张蔚曦) Electronic and magnetic properties of semihydrogenated, fully hydrogenated monolayer and bilayer MoN₂ sheets 2018 Chin. Phys. B 27 060306

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

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