Strain tunable magnetic properties of 3d transition-metal ion doped monolayer MoS2: A first-principles study
Yupeng Zhu,
Xiao Liang,
Jun Qin,
Longjiang Deng,
Lei Bi
Affiliations
Yupeng Zhu
National Engineering Research Center of Electromagnetic Radiation Control Materials, University of Electronic Science and Technology of China, Chengdu 610054, China
Xiao Liang
National Engineering Research Center of Electromagnetic Radiation Control Materials, University of Electronic Science and Technology of China, Chengdu 610054, China
Jun Qin
National Engineering Research Center of Electromagnetic Radiation Control Materials, University of Electronic Science and Technology of China, Chengdu 610054, China
Longjiang Deng
National Engineering Research Center of Electromagnetic Radiation Control Materials, University of Electronic Science and Technology of China, Chengdu 610054, China
Lei Bi
National Engineering Research Center of Electromagnetic Radiation Control Materials, University of Electronic Science and Technology of China, Chengdu 610054, China
In this article, a systematic study on the magnetic properties and strain tunability of 3d transition metal ions (Mn, Fe, Co, Ni) doped MoS2 using first-principles calculations is performed. Antiferromagnetic coupling is observed between Mn, Fe ions and the nearest neighbor Mo ions; whereas ferromagnetic coupling is observed in Co and Ni systems. It is also shown that by applying biaxial tensile strain, a significant change of the magnetic moment is observed in all transition metal doped MoS2 materials with a strain threshold. The changes of total magnetic moment have different mechanisms for different doping systems including an abrupt change of the bond lengths, charge transfer and strain induced structural anisotropy. These results demonstrate applying strain as a promising method for tuning the magnetic properties in transition metal ion doped monolayer MoS2.
