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

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

中国物理B ›› 2018, Vol. 27 ›› Issue (6): 60306-060306.doi: 10.1088/1674-1056/27/6/060306

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

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)

1 Department of Physics and Electronic Engineering, Tongren University, Tongren 554300, China;
2 Department of Physics and Information Technology, Baoji University of Arts and Sciences, Baoji 721016, China

收稿日期:2017-12-19 修回日期:2018-03-21 出版日期:2018-06-05 发布日期:2018-06-05
通讯作者: Yun Zhang, Wei-Xi Zhang E-mail:Zhangyun_xtu@163.com;zhangwwxx@sina.com
基金资助:
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).

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

Yan-Chao She(佘彦超)¹, Zhao Wei(魏昭)², Kai-Wu Luo(罗开武)¹, Yong Li(李勇)¹, Yun Zhang(张云)², Wei-Xi Zhang(张蔚曦)¹

1 Department of Physics and Electronic Engineering, Tongren University, Tongren 554300, China;
2 Department of Physics and Information Technology, Baoji University of Arts and Sciences, Baoji 721016, China

Received:2017-12-19 Revised:2018-03-21 Online:2018-06-05 Published:2018-06-05
Contact: Yun Zhang, Wei-Xi Zhang E-mail:Zhangyun_xtu@163.com;zhangwwxx@sina.com
Supported by:
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).

摘要/Abstract

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 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.

关键词: semi-hydrogenated MoN₂, AA stacking, first-principles, two-dimensional materials

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.

Key words: semi-hydrogenated MoN₂, AA stacking, first-principles, two-dimensional materials

中图分类号: (Static properties of condensates; thermodynamical, statistical, and structural properties)

03.75.Hh

62.23.Kn (Nanosheets) 68.65.Ac (Multilayers)

佘彦超, 魏昭, 罗开武, 李勇, 张云, 张蔚曦. Electronic and magnetic properties of semihydrogenated, fully hydrogenated monolayer and bilayer MoN₂ sheets[J]. 中国物理B, 2018, 27(6): 60306-060306.

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[J]. Chin. Phys. B, 2018, 27(6): 60306-060306.

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

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

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