Tunable electronic behavior in 3d transition metal doped 2H-WSe2 |
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| Affiliation: | 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. 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 |
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| Abstract: | Structural and electronic properties of 3d transition metal Sc, Ti, Cr and Mn incorporated 2H-WSe2 have been systematically investigated by first-principles calculations based on density functional theory. The calculated formation energies reveal that all the doped systems are thermodynamically more favorable under Se-rich condition than W-rich condition. The geometry structures almost hold that of the pristine 2H-WSe2 albeit with slight lattice distortion. More importantly, the electronic properties have been significantly tuned by the dopants, i.e., metal and semimetal behavior has been found in Sc, Ti and Mn-doped 2H-WSe2, respectively, semiconducting nature with narrowed band gap is expected in Cr-doped case, just as that of the pristine 2H-WSe2. In particular, magnetic character is realized by incorporation of Mn impurity with a total magnetic moment of 0.96 μB. Our results suggest chemical doping is an effective way to precisely tailor the electronic structure of layered transition metal dichalcogenide 2H-WSe2 for target technological applications. |
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| Keywords: | Metallic impurity First-principles calculations Electronic property |
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