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First-principles Calculations on Magnetism of 1H/1T Boundary in Monolayer MoS2
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 Title & Authors
First-principles Calculations on Magnetism of 1H/1T Boundary in Monolayer MoS2
Jekal, Soyoung; Hong, Soon Cheol;
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Monolayer is energetically most stable when it has a 1H phase, but 1H to 1T phase transition () is easily realized by various ways. Even though magnetic moment is not observed during , is obtained in local 1T phase; 75% 2H and 25% 1T phases are mixed in () supercell. Most magnetic moment is originated from the 1T phase Mo atom in the supercell, while the magnetic moments of other atoms are negligible. As a result, magnetic/non-magnetic boundary is created in the monolayered . Our result suggests that can be applied for spintronics such as a spin transistor.
first principles calculation;2D material;electronic structure;spitronics;
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