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Chin. Phys. B, 2020, Vol. 29(9): 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)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
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.
Keywords:  MoS2      first principle calculations      diluted magnetic semiconductors      magnetic property  
Received:  12 April 2020      Revised:  14 May 2020      Published:  05 September 2020
PACS:  71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)  
Fund: 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).
Corresponding Authors:  Chao-Zheng He     E-mail:

Cite this article: 

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 2020 Chin. Phys. B 29 097102

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