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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.


Difference between FRUP and SRUP band gaps (ΔEg).Transition metal dioxides ΔEg’s present the minimum FRUP alteration. Transition metal dichalcogenide ΔEg’s are in the range of ~10 to ~530 meV with CrTe2 presenting the largest effect with ΔEg = 534 meV.
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f3: Difference between FRUP and SRUP band gaps (ΔEg).Transition metal dioxides ΔEg’s present the minimum FRUP alteration. Transition metal dichalcogenide ΔEg’s are in the range of ~10 to ~530 meV with CrTe2 presenting the largest effect with ΔEg = 534 meV.

Mentions: A clear effect of FRUP calculations is the splitting of originally spin degenerated bands as calculated with SRUP (Fig. 3 and Table 2). In particular, this effect in the bands close to the band gap is reflected in the difference between SRUP and FRUP band gaps, here reported as .


Spin-orbital effects in metal-dichalcogenide semiconducting monolayers.

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

Difference between FRUP and SRUP band gaps (ΔEg).Transition metal dioxides ΔEg’s present the minimum FRUP alteration. Transition metal dichalcogenide ΔEg’s are in the range of ~10 to ~530 meV with CrTe2 presenting the largest effect with ΔEg = 534 meV.
© Copyright Policy - open-access
Related In: Results  -  Collection

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

f3: Difference between FRUP and SRUP band gaps (ΔEg).Transition metal dioxides ΔEg’s present the minimum FRUP alteration. Transition metal dichalcogenide ΔEg’s are in the range of ~10 to ~530 meV with CrTe2 presenting the largest effect with ΔEg = 534 meV.
Mentions: A clear effect of FRUP calculations is the splitting of originally spin degenerated bands as calculated with SRUP (Fig. 3 and Table 2). In particular, this effect in the bands close to the band gap is reflected in the difference between SRUP and FRUP band gaps, here reported as .

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.