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Newtype single-layer magnetic semiconductor in transition-metal dichalcogenides VX2 (X = S, Se and Te)
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Newtype single-layer magnetic semiconductor in transition-metal dichalcogenides VX2 (X = S, Se and Te)
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Journal Article
Newtype single-layer magnetic semiconductor in transition-metal dichalcogenides VX2 (X = S, Se and Te)
2016
Overview
We present a newtype 2-dimensional (2D) magnetic semiconductor based on transition-metal dichalcogenides VX
2
(X = S, Se and Te) via first-principles calculations. The obtained indirect band gaps of monolayer VS
2
, VSe
2
, and VTe
2
given from the generalized gradient approximation (GGA) are respectively 0.05, 0.22, and 0.20 eV, all with integer magnetic moments of 1.0
μ
B
. The GGA plus on-site Coulomb interaction
U
(GGA +
U
) enhances the exchange splittings and raises the energy gap up to 0.38~0.65 eV. By adopting the GW approximation, we obtain converged G0W0 gaps of 1.3, 1.2, and 0.7 eV for VS
2
, VSe
2
, and VTe
2
monolayers, respectively. They agree very well with our calculated HSE gaps of 1.1, 1.2, and 0.6 eV, respectively. The gap sizes as well as the metal-insulator transitions are tunable by applying the in-plane strain and/or changing the number of stacking layers. The Monte Carlo simulations illustrate very high Curie-temperatures of 292, 472, and 553 K for VS
2
, VSe
2
, and VTe
2
monolayers, respectively. They are nearly or well beyond the room temperature. Combining the semiconducting energy gap, the 100% spin polarized valence and conduction bands, the room temperature T
C
, and the in-plane magnetic anisotropy together in a single layer VX
2
, this newtype 2D magnetic semiconductor shows great potential in future spintronics.
Publisher
Nature Publishing Group UK,Nature Publishing Group
