Effect of strain on electronic and magnetic properties of n-type Cr-doped WSe2 monolayer |
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| Affiliation: | 1. College of Physics and Materials Science, Henan Normal University, Xinxiang, Henan 453007, China;2. School of Chemistry and Chemical Engineering, Henan Normal University, Xinxiang, Henan 453007, China;3. Department of Physics, Zhengzhou Normal University, Zhengzhou, Henan 450044, China;1. Department of Physics, University College of Science, Mohanlal Sukhadia University, Udaipur 313001, Rajasthan, India;2. Department of Pure and Applied Physics, University of Kota, Kota 324007, Rajasthan, India;3. Department of Physics, Sardar Patel University, Vallabh Vidyanagar 388120, Gujarat, India;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. School of Materials Science and Engineering, UNSW, Sydney, NSW, 2052, Australia;2. Department of Materials Science and Engineering, National University of Singapore, 119260, Singapore;3. Global Innovative Centre for Advanced Nanomaterials, School of Engineering, The University of Newcastle, Callaghan, 2308, New South Wales, Australia |
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| Abstract: | Using first-principles calculations based on the density functional theory, we study the effect of strain on the electronic and magnetic properties of Cr-doped WSe2 monolayer. The results show that no magnetic moment is induced in the Cr-doped WSe2 monolayer without strain. For the Cr substitutions, the impurity states are close to the conduction bands, which indicate n-type doping occurs in this case. Then we applied strain (from −10% to 10%) to the doped system, and find that a little magnetic moment is induced with tensile strain from 6% to 9% and negligible. We find that the influence of strain on the magnetic properties is inappreciable in Cr-doped WSe2. Moreover, the tensile strain appears to be more effective in reducing the band gap of Cr-doped WSe2 monolayer than the compressive strain. |
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| Keywords: | Transition-metal dichalcogenides First–principles calculations Strain |
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