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Monolayer MnX and Janus XMnY (X, Y = S, Se, Te): A family of two-dimensional antiferromagnetic semiconductors
Linnaeus University, Faculty of Technology, Department of Physics and Electrical Engineering.ORCID iD: 0000-0003-4409-0100
Linnaeus University, Faculty of Technology, Department of Physics and Electrical Engineering.ORCID iD: 0000-0003-1847-0863
Linnaeus University, Faculty of Technology, Department of Physics and Electrical Engineering.ORCID iD: 0000-0003-4489-7561
2022 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 106, no 8, article id 085410Article in journal (Refereed) Published
Abstract [en]

We present first-principles results on the structural, electronic, and magnetic properties of a new family of twodimensional antiferromagnetic (AFM) manganese chalcogenides, namely, monolayer MnX and Janus XMnY (X, Y = S, Se, Te), among which monolayer MnSe was recently synthesized in experiments [Aapro et al., ACS Nano 15, 13794 (2021)]. By carrying out calculations of the phonon dispersion and ab initio molecular dynamics simulations, we first confirmed that these systems, characterized by an unconventional strongly-coupled-bilayer atomic structure [consisting of Mn atoms buckled to chalcogens forming top and bottom ferromagnetic (FM) planes with antiparallel spin orientation], are dynamically and thermally stable. The analysis of the magnetic properties shows that these materials have robust AFM order, retaining a much lower energy than the FM state even under strain. Our electronic structure calculations reveal that pristine MnX and their Janus counterparts are indirect-gap semiconductors, covering a wide energy range and displaying tunable band gaps by the application of biaxial tensile and compressive strain. Interestingly, owing to the absence of inversion and time-reversal symmetry, and the presence of an asymmetrical potential in the out-of-plane direction, Janus XMnY become spin-split gapped systems, presenting a rich physics yet to be explored. Our findings provide insights into this physics and highlight the potential for these two-dimensional manganese chalcogenides in AFM spintronics.

Place, publisher, year, edition, pages
American Physical Society, 2022. Vol. 106, no 8, article id 085410
National Category
Condensed Matter Physics
Research subject
Physics, Condensed Matter Physics
Identifiers
URN: urn:nbn:se:lnu:diva-118826DOI: 10.1103/PhysRevB.106.085410ISI: 000909139700010Scopus ID: 2-s2.0-85136158993OAI: oai:DiVA.org:lnu-118826DiVA, id: diva2:1732121
Available from: 2023-01-30 Created: 2023-01-30 Last updated: 2023-03-27Bibliographically approved

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Sattar, ShahidIslam, FhokrulCanali, Carlo M.

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