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Half-metallicity and spin-valley coupling in 5d transition metal substituted monolayer MnPSe3

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Abstract

Monolayer MnPSe3, a typical two-dimensional semiconducting material with intrinsic antiferromagnetic characteristics, has drawn intense research interest due to its potential applications in multifunctional electronic devices. Herein, we report first-principles calculations on the electronic structures, magnetic properties and potential applications of 5d transition metal (TM) substituted MnPSe3. Introducing different 5d TM impurities can bring out different magnetic configurations for substituted systems. Strong orbital hybridization reveals that covalent bonds form between TMs and defective MnPSe3. Hf-, Ta-, W-, Re-, Os-, Pt-, Au- and Hg-substituted MnPSe3 demonstrate spin-polarized semiconducting properties, and they can be further subdivided as half semiconductors and bipolar magnetic semiconductors based on the spin direction of the conduction band minimum and valence band maximum. Furthermore, by considering spin–orbit coupling, spin and valley degeneracy splitting are achieved simultaneously in Hg-substituted MnPSe3. A data storage device prototype is proposed for future applications based on the anomalous valley Hall effects in this ferrovalley material. In contrast, for Ir-substituted MnPSe3, one spin channel retains semiconducting characteristics while the other crosses the Fermi level, yielding half-metallic behavior with a high spin polarization of 100%. Through selective 5d TM doping, MnPSe3 can transform into a spin-polarized semiconductor or even into a half-metal, which facilitates the promising applications of monolayer MnPSe3 for highly efficient spintronic and valleytronic devices.

Graphical abstract: Half-metallicity and spin-valley coupling in 5d transition metal substituted monolayer MnPSe3

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Publication details

The article was received on 20 May 2018, accepted on 03 Jul 2018 and first published on 05 Jul 2018


Article type: Paper
DOI: 10.1039/C8TC02443J
Citation: J. Mater. Chem. C, 2018, Advance Article
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    Half-metallicity and spin-valley coupling in 5d transition metal substituted monolayer MnPSe3

    Q. Pei, X. Wang, J. Zou and W. Mi, J. Mater. Chem. C, 2018, Advance Article , DOI: 10.1039/C8TC02443J

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