Strain-Dependent Electronic and Magnetic of Mg-Doped Monolayer of WS2
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Magnetic properties of Mg-doped WS2 monolayer under strain are investigated by ab initio methods. Without strain, the Mg-doped WS2 monolayer is a magnetic nano material and the total magnetic moment is about 1.68 μ B. We applied strain to Mg-doped WS2 monolayer from −10 to 10%. The system changes from semiconductor to half-metallic material from 3 to 10% strain. The magnetic moment gets a maximum value of 2.07 μ B at −3% compressive strain. However, the magnetic moment of system decreases to zero sharply when compressive strain arrived at −5%. The coupling among the 3s states of Mg, 5d states of W, and 3p states of S is responsible for the strong strain effect on the magnetic properties. Our studies predict Mg-doped WS2 monolayer under strain to be candidates for application in spintronics.
KeywordsWS2 monolayer Nonmagnetic metal Strain DFT calculations
The work is supported by the Shanghai Committee of Science and Technology, China (Grant No. ZHT. K1507). We also thank the National Supercomputer Center in Shenzhen.