Journal
SUPERLATTICES AND MICROSTRUCTURES
Volume 100, Issue -, Pages 252-257Publisher
ACADEMIC PRESS LTD- ELSEVIER SCIENCE LTD
DOI: 10.1016/j.spmi.2016.09.031
Keywords
Magnetism; Half-metallic; Electronic band structure
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Funding
- National Natural Science Foundation of China (NSFC) [11504092, U1304518]
- National Undergraduate Training Programs for Innovation and Entrepreneurship [201510476043]
- Science And Technology Research Key Project Of Education Department Of Henan Province [14A140012]
- High Performance Computing Center of Henan Normal University
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We perform first-principles calculation to investigate the structure, electronic, and magnetic properties of WSe2 monolayers by doping transition-metal atoms. The polarized charges mainly arise from the localized 3d electrons of TM atoms for TM-doped WSe2 monolayer. And the magnetic moment of Sc-doped WSe2 monolayer is 2.380 mu(B) , which is the largest one. The smallest magnetic moment is 0.803 mu(B) at the case of Cu-doped WSe2 monolayer. But the Cr and V-doped WSe2 are nonmagnetic. Depending on the species of transition-metal(TM) atoms, the doped WSe2 monolayers can be a semiconductor, metal or half-metal, respectively. The Sc and Zn-doped system show half-metallic feature. The finding of the magnetic effect here is technologically important to the fabrication of spin devices on WSe2 nanostructures, which allows us to go beyond the current scope limited to the spin devices within BN-based and graphene nanostructures. (C) 2016 Elsevier Ltd. All rights reserved.
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