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

作　　者：Long Lin Yi-Peng Guo Chao-Zheng He Hua-Long Tao Jing-Tao Huang Wei-Yang Yu Rui-Xin Chen Meng-Si Lou Long-Bin Yan 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(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;Institute of Environmental and Energy Catalysis,School of Materials Science and Chemical Engineering,Xi'an Technological University,Xi'an 710021,China;Liaoning Key Materials Laboratory for Railway,School of Materials Science and Engineering,Dalian Jiaotong University,Dalian 116028,China;School of Physics and Electronic Information Engineering,Henan Polytechnic University,Jiaozuo 454003,China)

机构地区：[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

出　　处：《Chinese Physics B》2020年第9期450-457,共8页中国物理B（英文版）

基　　金：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;the Fund from the Electronics of Jiangsu Province,China(Grant No.LRME201601).

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 

分 类 号：TN304.7[电子电信—物理电子学] TQ136.12[化学工程—无机化工]