Newtype single-layer magnetic semiconductor in transition-metal dichalcogenides VX 2 (X = S, Se and Te)

Huei Ru Fuh, Ching Ray Chang, Yin Kuo Wang, Richard F.L. Evans, Roy W. Chantrell, Horng Tay Jeng

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Abstract

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 Curieeratures 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.

Original languageEnglish
Article number32625
JournalScientific Reports
Volume6
DOIs
Publication statusPublished - 2016 Sep 7

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transition metals
approximation
gradients
plane strain
room temperature
integers
conduction bands
magnetic moments
insulators
valence
anisotropy
metals
simulation
interactions

ASJC Scopus subject areas

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Newtype single-layer magnetic semiconductor in transition-metal dichalcogenides VX 2 (X = S, Se and Te). / Fuh, Huei Ru; Chang, Ching Ray; Wang, Yin Kuo; Evans, Richard F.L.; Chantrell, Roy W.; Jeng, Horng Tay.

In: Scientific Reports, Vol. 6, 32625, 07.09.2016.

Research output: Contribution to journalArticle

Fuh, Huei Ru ; Chang, Ching Ray ; Wang, Yin Kuo ; Evans, Richard F.L. ; Chantrell, Roy W. ; Jeng, Horng Tay. / Newtype single-layer magnetic semiconductor in transition-metal dichalcogenides VX 2 (X = S, Se and Te). In: Scientific Reports. 2016 ; Vol. 6.
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