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- W4387407798 abstract "It is important to induce and manipulate magnetism in two-dimensional materials for developing low-dimensional spintronic devices. Here we explored the modulation of magnetism in MoS2 monolayers doped with 3d and 4d transition-metal (TM) atoms by strain engineering using first-principles calculations. It is found that 3d TM atom doping tends to induce high spin in TM-MoS2 monolayers, while 4d TM atom doping tends to induce low spin. The magnetic states in TM-MoS2 monolayers can be further mediated by TM-S bond interaction and change of crystal structure symmetry, which is achieved by strain engineering. An increase in the ionic bonding interaction of TM-S modulated by strain leads to an increase of the unpaired electrons accumulated on the TM and S atoms, thus giving rise to the interesting variation in the magnetic moments with strain. Strain is also able to modulate the crystal structures to undergo or not Jahn-Teller (J-T) distortion effects. The structures having J-T distortion will result in low spin states. The research results offer important theoretical support for further application of strain-driven spin devices on MoS2 nanostructures." @default.
- W4387407798 created "2023-10-07" @default.
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- W4387407798 date "2024-01-01" @default.
- W4387407798 modified "2023-10-12" @default.
- W4387407798 title "Modulation of magnetism in transition-metal-doped monolayer MoS2 by strain engineering" @default.
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- W4387407798 doi "https://doi.org/10.1016/j.matchemphys.2023.128523" @default.
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