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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.


Schematic of the H and T structures of 2D-MX2 systems.(a) H structure in a trigonal prismatic perspective and (b) xy plane view of the H structure. (c,d) correspond to the T structure in the octahedron perspective and in the xy view respectively. Blue circles represent the layer of metallic atoms sandwiched between top (light yellow circles) and bottom (dark yellow circles) layers of dichalcogenide atoms.
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f1: Schematic of the H and T structures of 2D-MX2 systems.(a) H structure in a trigonal prismatic perspective and (b) xy plane view of the H structure. (c,d) correspond to the T structure in the octahedron perspective and in the xy view respectively. Blue circles represent the layer of metallic atoms sandwiched between top (light yellow circles) and bottom (dark yellow circles) layers of dichalcogenide atoms.

Mentions: The effort to isolate different layered materials started almost simultaneous to the first isolation of single layer graphene3. The mechanical cleavage of MoS2 and NbSe2 2D crystals opened the research towards quasi-two dimensional transition-metal dichalcogenides (2D-MX2)32, materials with a nonzero band gap (Eg) and a doable architecture realization into electronic heterostructures3334. For example, single layer MoS2, an hexagonal two dimensional transition metal dichalcogenide (Fig. 1a,b)39293035, presents a large intrinsic band gap of 1.8 eV, and has been proposed as a perfect transistor9 with potential application in spintronic devices28293637.


Spin-orbital effects in metal-dichalcogenide semiconducting monolayers.

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

Schematic of the H and T structures of 2D-MX2 systems.(a) H structure in a trigonal prismatic perspective and (b) xy plane view of the H structure. (c,d) correspond to the T structure in the octahedron perspective and in the xy view respectively. Blue circles represent the layer of metallic atoms sandwiched between top (light yellow circles) and bottom (dark yellow circles) layers of dichalcogenide atoms.
© Copyright Policy - open-access
Related In: Results  -  Collection

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

f1: Schematic of the H and T structures of 2D-MX2 systems.(a) H structure in a trigonal prismatic perspective and (b) xy plane view of the H structure. (c,d) correspond to the T structure in the octahedron perspective and in the xy view respectively. Blue circles represent the layer of metallic atoms sandwiched between top (light yellow circles) and bottom (dark yellow circles) layers of dichalcogenide atoms.
Mentions: The effort to isolate different layered materials started almost simultaneous to the first isolation of single layer graphene3. The mechanical cleavage of MoS2 and NbSe2 2D crystals opened the research towards quasi-two dimensional transition-metal dichalcogenides (2D-MX2)32, materials with a nonzero band gap (Eg) and a doable architecture realization into electronic heterostructures3334. For example, single layer MoS2, an hexagonal two dimensional transition metal dichalcogenide (Fig. 1a,b)39293035, presents a large intrinsic band gap of 1.8 eV, and has been proposed as a perfect transistor9 with potential application in spintronic devices28293637.

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.