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Spin-orbital effects in metal-dichalcogenide semiconducting monolayers
J A Reyes-Retana1, F Cervantes-Sodi1
1Universidad Iberoamericana, Departamento de Física y Matemáticas, Prolongación Paseo de la Reforma 880, Lomas de Santa Fe, Mexico City, 01219, México.
Scientific Reports
|April 21, 2016
Summary
This study explores metal-dioxide and metal-dichalcogenide monolayers using advanced computational methods. Fully relativistic pseudopotentials reveal unique electronic and spin properties, identifying potential materials for spintronics applications.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Computational Chemistry
Background:
- Monolayers of metal-dioxides and metal-dichalcogenides are crucial for novel electronic applications.
- Accurate electronic structure calculations are essential for predicting material properties.
Purpose of the Study:
- To investigate the electronic and spin properties of MX2 (M = Sc, Cr, Mn, Ni, Mo &W and X = O, S, Se &Te) monolayers.
- To compare the effects of fully relativistic pseudopotentials (FRUP) versus scalar relativistic pseudopotentials (SRUP).
- To identify promising materials for spintronics and magnetic applications.
Main Methods:
- Density Functional Theory (DFT) calculations.
- Utilization of fully relativistic pseudopotentials (FRUP) to account for spin-orbit interaction.
- Comparison of FRUP results with scalar relativistic pseudopotentials (SRUP) and experimental data.
Main Results:
- FRUP calculations revealed significant differences compared to SRUP, including large valence band splittings and reduced band gaps.
- Observed semiconductor-to-metal and non-magnetic-to-magnetic transitions in several MX2 systems.
- Identified MoO2, MoS2, MoSe2, MoTe2, WO2, WS2, and WSe2 as potential spintronics candidates.
- CrTe2 was identified as a magnetic metal with a magnetic moment of approximately 1.59 μB.
Conclusions:
- Fully relativistic pseudopotentials are critical for accurately describing the electronic and spin properties of transition metal systems.
- Several MX2 monolayers exhibit promising characteristics for future spintronics devices.
- CrTe2 warrants experimental investigation as a novel magnetic metal.
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