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• W2034452107 abstract "The effect of vacancy defect and strain on the magnetic property of monolayer MoSe2 was investigated by the first-principles calculation. Firstly, the most stable structure of monolayer MoSe2 and four kinds of vacancy, VSe, VSe2, VMoSe3 and VMoSe6 geometries were systematically studied. Our calculations show that 1H-MoSe2, as well as VSe, VSe2 and VMoSe3 vacancy doped MoSe2 monolayer are nonmagnetic, while VMoSe6 vacancy geometry shows magnetism and the magnetic moment mainly comes from the six Mo atoms around the vacancy although it is most difficult to form. Meanwhile, our calculations indicate that MoSe2 monolayer under tensile strain ranging from 0% to 10% does not show any magnetism. However, it is found that the combined tensile strain and VSe, or VSe2 and VMoSe3 vacancy indeed induce magnetism in MoSe2 monolayer by breaking the Mo–Mo metallic bonds. As for VMoSe6 vacancy geometry, the vacancy induced magnetic moment decrease under the imposed tensile strain." @default.
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• W2034452107 date "2015-06-01" @default.
• W2034452107 modified "2023-10-18" @default.
• W2034452107 title "Strain engineering the magnetic states of vacancy-doped monolayer MoSe 2" @default.
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• W2034452107 doi "https://doi.org/10.1016/j.jallcom.2015.02.141" @default.
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