First-principles study of magnetism of 3d transition metals and nitrogen co-doped monolayer MoS2

doi:10.1088/1674-1056/ab9741

中国物理B ›› 2020, Vol. 29 ›› Issue (9): 97102-097102.doi: 10.1088/1674-1056/ab9741

First-principles study of magnetism of 3d transition metals and nitrogen co-doped monolayer MoS₂

Long Lin(林龙), Yi-Peng Guo(郭义鹏), Chao-Zheng He(何朝政), Hua-Long Tao(陶华龙), Jing-Tao Huang(黄敬涛), Wei-Yang Yu(余伟阳), Rui-Xin Chen(陈瑞欣), Meng-Si Lou(娄梦思), Long-Bin Yan(闫龙斌)

1 Cultivating Base for Key Laboratory of Environment-Friendly Inorganic Materials in Henan Province, School of Materials Science and Engineering, Henan Polytechnic University, Jiaozuo 454000, China;
2 Institute of Environmental and Energy Catalysis, School of Materials Science and Chemical Engineering, Xi'an Technological University, Xi'an 710021, China;
3 Liaoning Key Materials Laboratory for Railway, School of Materials Science and Engineering, Dalian Jiaotong University, Dalian 116028, China;
4 School of Physics and Electronic Information Engineering, Henan Polytechnic University, Jiaozuo 454003, China

收稿日期:2020-04-12 修回日期:2020-05-14 接受日期:2020-05-28 出版日期:2020-09-05 发布日期:2020-09-05
通讯作者: Chao-Zheng He E-mail:hecz2019@xatu.edu.cn
基金资助:
Project supported by the Key Project of the National Natural Science Foundation of China (Grant No. 51702089), the National Natural Science Foundation of China (Grant Nos. 21603109 and 11804081), the Henan Joint Fund of the National Natural Science Foundation of China (Grant No. U1404216), China Postdoctoral Science Foundation (Grant No. 2019M652425), the One Thousand Talent Plan of Shaanxi Province, China, the Natural Science Foundation of Henan Province, China (Grant Nos. 182102210305 and 19B430003), the Key Research Project for the Universities of Henan Province, China (Grant No. 19A140009), the Doctoral Foundation of Henan Polytechnic University, China (Grant No. B2018-38), the Open Project of Key Laboratory of Radio Frequency and Micro-Nano, and the Fund from the Electronics of Jiangsu Province, China (Grant No. LRME201601).

First-principles study of magnetism of 3d transition metals and nitrogen co-doped monolayer MoS₂

Long Lin(林龙)¹, Yi-Peng Guo(郭义鹏)¹, Chao-Zheng He(何朝政)², Hua-Long Tao(陶华龙)³, Jing-Tao Huang(黄敬涛)¹, Wei-Yang Yu(余伟阳)⁴, Rui-Xin Chen(陈瑞欣)¹, Meng-Si Lou(娄梦思)¹, Long-Bin Yan(闫龙斌)¹

1 Cultivating Base for Key Laboratory of Environment-Friendly Inorganic Materials in Henan Province, School of Materials Science and Engineering, Henan Polytechnic University, Jiaozuo 454000, China;
2 Institute of Environmental and Energy Catalysis, School of Materials Science and Chemical Engineering, Xi'an Technological University, Xi'an 710021, China;
3 Liaoning Key Materials Laboratory for Railway, School of Materials Science and Engineering, Dalian Jiaotong University, Dalian 116028, China;
4 School of Physics and Electronic Information Engineering, Henan Polytechnic University, Jiaozuo 454003, China

Received:2020-04-12 Revised:2020-05-14 Accepted:2020-05-28 Online:2020-09-05 Published:2020-09-05
Contact: Chao-Zheng He E-mail:hecz2019@xatu.edu.cn
Supported by:
Project supported by the Key Project of the National Natural Science Foundation of China (Grant No. 51702089), the National Natural Science Foundation of China (Grant Nos. 21603109 and 11804081), the Henan Joint Fund of the National Natural Science Foundation of China (Grant No. U1404216), China Postdoctoral Science Foundation (Grant No. 2019M652425), the One Thousand Talent Plan of Shaanxi Province, China, the Natural Science Foundation of Henan Province, China (Grant Nos. 182102210305 and 19B430003), the Key Research Project for the Universities of Henan Province, China (Grant No. 19A140009), the Doctoral Foundation of Henan Polytechnic University, China (Grant No. B2018-38), the Open Project of Key Laboratory of Radio Frequency and Micro-Nano, and the Fund from the Electronics of Jiangsu Province, China (Grant No. LRME201601).

摘要/Abstract

摘要： The electronic structures and magnetic properties of diverse transition metal (TM=Fe, Co, and Ni) and nitrogen (N) co-doped monolayer MoS₂ are investigated by using density functional theory. The results show that the intrinsic MoS₂ does not have magnetism initially, but doped with TM (TM=Fe, Co, and Ni) the MoS₂ possesses an obvious magnetism distinctly. The magnetic moment mainly comes from unpaired Mo:4d orbitals and the d orbitals of the dopants, as well as the S:3p states. However, the doping system exhibits certain half-metallic properties, so we select N atoms in the V family as a dopant to adjust its half-metal characteristics. The results show that the (Fe, N) co-doped MoS₂ can be a satisfactory material for applications in spintronic devices. On this basis, the most stable geometry of the (2Fe-N) co-doped MoS₂ system is determined by considering the different configurations of the positions of the two Fe atoms. It is found that the ferromagnetic mechanism of the (2Fe-N) co-doped MoS₂ system is caused by the bond spin polarization mechanism of the Fe-Mo-Fe coupling chain. Our results verify that the (Fe, N) co-doped single-layer MoS₂ has the conditions required to become a dilute magnetic semiconductor.

关键词: MoS₂, first principle calculations, diluted magnetic semiconductors, magnetic property

Abstract: The electronic structures and magnetic properties of diverse transition metal (TM=Fe, Co, and Ni) and nitrogen (N) co-doped monolayer MoS₂ are investigated by using density functional theory. The results show that the intrinsic MoS₂ does not have magnetism initially, but doped with TM (TM=Fe, Co, and Ni) the MoS₂ possesses an obvious magnetism distinctly. The magnetic moment mainly comes from unpaired Mo:4d orbitals and the d orbitals of the dopants, as well as the S:3p states. However, the doping system exhibits certain half-metallic properties, so we select N atoms in the V family as a dopant to adjust its half-metal characteristics. The results show that the (Fe, N) co-doped MoS₂ can be a satisfactory material for applications in spintronic devices. On this basis, the most stable geometry of the (2Fe-N) co-doped MoS₂ system is determined by considering the different configurations of the positions of the two Fe atoms. It is found that the ferromagnetic mechanism of the (2Fe-N) co-doped MoS₂ system is caused by the bond spin polarization mechanism of the Fe-Mo-Fe coupling chain. Our results verify that the (Fe, N) co-doped single-layer MoS₂ has the conditions required to become a dilute magnetic semiconductor.

Key words: MoS₂, first principle calculations, diluted magnetic semiconductors, magnetic property

中图分类号: (Density functional theory, local density approximation, gradient and other corrections)

71.15.Mb

林龙, 郭义鹏, 何朝政, 陶华龙, 黄敬涛, 余伟阳, 陈瑞欣, 娄梦思, 闫龙斌. First-principles study of magnetism of 3d transition metals and nitrogen co-doped monolayer MoS₂[J]. 中国物理B, 2020, 29(9): 97102-097102.

Long Lin(林龙), Yi-Peng Guo(郭义鹏), Chao-Zheng He(何朝政), Hua-Long Tao(陶华龙), Jing-Tao Huang(黄敬涛), Wei-Yang Yu(余伟阳), Rui-Xin Chen(陈瑞欣), Meng-Si Lou(娄梦思), Long-Bin Yan(闫龙斌). First-principles study of magnetism of 3d transition metals and nitrogen co-doped monolayer MoS₂[J]. Chin. Phys. B, 2020, 29(9): 97102-097102.

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First-principles study of magnetism of 3d transition metals and nitrogen co-doped monolayer MoS₂

First-principles study of magnetism of 3d transition metals and nitrogen co-doped monolayer MoS₂

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