Regensburg 2022 – scientific programme

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MA: Fachverband Magnetismus

MA 41: Micro- and Nanostructured Magnetic Materials

MA 41.3: Talk

Friday, September 9, 2022, 12:00–12:15, H47

Monolayer MnX and Janus XMnY (X, Y= S, Se, Te): A New Family of 2D Antiferromagnetic Semiconductors — •Shahid Sattar, Md Fhokrul Islam, and Carlo Maria Canali — Department of Physics and Electrical Engineering, Linnaeus University, Kalmar SE-39231, Sweden

We present first-principles results on the structural, electronic, and magnetic properties of a new family of two-dimensional antiferromagnetic (AFM) manganese chalcogenides, namely monolayer MnX and Janus XMnY (X, Y= S, Se, Te). 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, whereas 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 novel insights in this physics, and highlight the potential of two-dimensional manganese chalcogenides in AFM spintronics.