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Spin-orbital effects in metal-dichalcogenide semiconducting monolayers.

Reyes-Retana JA, Cervantes-Sodi F - Sci Rep (2016)

Bottom Line: The electronic and spin properties of MX2 (M = Sc, Cr, Mn, Ni, Mo &W and X = O, S, Se &Te) were obtained with FRUP, compared with the scalar relativistic pseudopotentials (SRUP) and with the available experimental results.Among the differences between FRUP and SRUP calculations are giant splittings of the valence band, substantial band gap reductions and semiconductor to metal or non-magnetic to magnetic "transitions".MoO2, MoS2, MoSe2, MoTe2, WO2, WS2 and WSe2 are proposed as candidates for spintronics, while CrTe2, with μ ~ 1.59 μB, is a magnetic metal to be experimentally explored.

View Article: PubMed Central - PubMed

Affiliation: Universidad Iberoamericana, Departamento de Física y Matemáticas, Prolongación Paseo de la Reforma 880, Lomas de Santa Fe, Mexico City, 01219, México.

ABSTRACT
Metal-dioxide &metal-dichalcogenide monolayers are studied by means of Density Functional Theory. For an accurate reproduction of the electronic structure of transition metal systems, the spin orbit interaction is considered by using fully relativistic pseudopotentials (FRUP). The electronic and spin properties of MX2 (M = Sc, Cr, Mn, Ni, Mo &W and X = O, S, Se &Te) were obtained with FRUP, compared with the scalar relativistic pseudopotentials (SRUP) and with the available experimental results. Among the differences between FRUP and SRUP calculations are giant splittings of the valence band, substantial band gap reductions and semiconductor to metal or non-magnetic to magnetic "transitions". MoO2, MoS2, MoSe2, MoTe2, WO2, WS2 and WSe2 are proposed as candidates for spintronics, while CrTe2, with μ ~ 1.59 μB, is a magnetic metal to be experimentally explored.

No MeSH data available.


Electronic band structure of nonmagnetic 2D-MX2 semiconductors calculated with spin orbit interaction (dash-black) and without it (solid-blue).CrTe2 and NiSe2 turn from semiconductor to metal when calculated with FRUP, and CrTe2 turns magnetic.
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f2: Electronic band structure of nonmagnetic 2D-MX2 semiconductors calculated with spin orbit interaction (dash-black) and without it (solid-blue).CrTe2 and NiSe2 turn from semiconductor to metal when calculated with FRUP, and CrTe2 turns magnetic.

Mentions: Regarding the values of band gaps and magnetizations (μ), when the spin orbit is not taken into account (i.e. SRUP calculations), CrX2, NiX2, MoX2 and WX2 behave as nonmagnetic semiconductors, while MnO2 and ScX2 behave as magnetic, with μ values in good agreement with those reported in refs 11, 12, 14, 64 and 72 (see Table 1 and Fig. 2). Noncollinear calculations (i.e. FRUP calculations) are carried out in order to include the spin orbit effect. As a result, CrTe2 and NiSe2 present a change in their behavior from semiconductor to metal; moreover, CrTe2 turns from nonmagnetic to magnetic with a large μ of 1.59 μB, in clear contrast to the μ = 0 reported by Ataca et al.11 and Rasmussen et al.14.


Spin-orbital effects in metal-dichalcogenide semiconducting monolayers.

Reyes-Retana JA, Cervantes-Sodi F - Sci Rep (2016)

Electronic band structure of nonmagnetic 2D-MX2 semiconductors calculated with spin orbit interaction (dash-black) and without it (solid-blue).CrTe2 and NiSe2 turn from semiconductor to metal when calculated with FRUP, and CrTe2 turns magnetic.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4837337&req=5

f2: Electronic band structure of nonmagnetic 2D-MX2 semiconductors calculated with spin orbit interaction (dash-black) and without it (solid-blue).CrTe2 and NiSe2 turn from semiconductor to metal when calculated with FRUP, and CrTe2 turns magnetic.
Mentions: Regarding the values of band gaps and magnetizations (μ), when the spin orbit is not taken into account (i.e. SRUP calculations), CrX2, NiX2, MoX2 and WX2 behave as nonmagnetic semiconductors, while MnO2 and ScX2 behave as magnetic, with μ values in good agreement with those reported in refs 11, 12, 14, 64 and 72 (see Table 1 and Fig. 2). Noncollinear calculations (i.e. FRUP calculations) are carried out in order to include the spin orbit effect. As a result, CrTe2 and NiSe2 present a change in their behavior from semiconductor to metal; moreover, CrTe2 turns from nonmagnetic to magnetic with a large μ of 1.59 μB, in clear contrast to the μ = 0 reported by Ataca et al.11 and Rasmussen et al.14.

Bottom Line: The electronic and spin properties of MX2 (M = Sc, Cr, Mn, Ni, Mo &W and X = O, S, Se &Te) were obtained with FRUP, compared with the scalar relativistic pseudopotentials (SRUP) and with the available experimental results.Among the differences between FRUP and SRUP calculations are giant splittings of the valence band, substantial band gap reductions and semiconductor to metal or non-magnetic to magnetic "transitions".MoO2, MoS2, MoSe2, MoTe2, WO2, WS2 and WSe2 are proposed as candidates for spintronics, while CrTe2, with μ ~ 1.59 μB, is a magnetic metal to be experimentally explored.

View Article: PubMed Central - PubMed

Affiliation: Universidad Iberoamericana, Departamento de Física y Matemáticas, Prolongación Paseo de la Reforma 880, Lomas de Santa Fe, Mexico City, 01219, México.

ABSTRACT
Metal-dioxide &metal-dichalcogenide monolayers are studied by means of Density Functional Theory. For an accurate reproduction of the electronic structure of transition metal systems, the spin orbit interaction is considered by using fully relativistic pseudopotentials (FRUP). The electronic and spin properties of MX2 (M = Sc, Cr, Mn, Ni, Mo &W and X = O, S, Se &Te) were obtained with FRUP, compared with the scalar relativistic pseudopotentials (SRUP) and with the available experimental results. Among the differences between FRUP and SRUP calculations are giant splittings of the valence band, substantial band gap reductions and semiconductor to metal or non-magnetic to magnetic "transitions". MoO2, MoS2, MoSe2, MoTe2, WO2, WS2 and WSe2 are proposed as candidates for spintronics, while CrTe2, with μ ~ 1.59 μB, is a magnetic metal to be experimentally explored.

No MeSH data available.