Electronic and magnetic properties of Mn-doped WSe2 monolayer under strain |
| |
| Institution: | 1. Institute for Advanced Materials, School of Materials Science and Engineering, Jiangsu University, Zhenjiang 212013, PR China;2. State Key Laboratory of Rare Earth Resources Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, PR China;3. Advanced Institute for Materials Research, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai 980-8577, Japan;1. Institute for Advanced Materials, School of Materials Science and Engineering, Jiangsu University, Zhenjiang 212013, P.R. China;2. State Key Laboratory of Rare Earth Resources Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, P.R. China;3. Advanced Institute for Materials Research, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai 980-8577, Japan;1. College of Physics and Electronic Engineering, Henan Normal University, Xinxiang, Henan 453007, China;2. School of Chemistry and Chemical Engineering, Henan Normal University, Xinxiang 453007, China;3. Department of Physics, Zhengzhou Normal University, Zhengzhou, Henan 450044, China |
| |
| Abstract: | Electronic and magnetic properties of Mn-doped WSe2 monolyer subject to isotropic strain are investigated using the first-principles methods based on the density functional theory. Our results indicate that Mn-doped WSe2 monolayer is a magnetic semiconductor nanomaterial with strong spontaneous magnetism without strain and the total magnetic moment of Mn-doped system is 1.038μB. We applied strain to Mn-doped WSe2 monolayer from -10% to 10%. The doped system transforms from magnetic semiconductor to half-metallic material from −10% to −2% compressive strain and from 2% to 6% tensile strain. The largest half-metallic gap is 0.450 eV at −2% compressive strain. The doped system shows metal property from 7% to 10%. Its maximum magnetic moment comes to 1.181μB at 6% tensile strain. However, the magnetic moment of system decreases to zero sharply when tensile strain arrived at 7%. Strain changes the redistribution of charges and arises to the magnetic effect. The coupling between the 3d orbital of Mn atom, 5d orbital of W atom and 4p orbital of Se atom is analyzed to explain the strong strain effect on the magnetic properties. Our studies predict Mn-doped WSe2 monolayers under strain to be candidates for thin dilute magnetic semiconductors, which is important for application in semiconductor spintronics. |
| |
| Keywords: | Transition-metal dichalcogenides Electronic band structure Strain First–principles |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
