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Issue 8, 2018
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Tuning electronic and magnetic properties of monolayer α-RuCl3 by in-plane strain

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Abstract

By employing density functional theory-based methods, the structural, vibrational, electronic, and magnetic properties of monolayer α-RuCl3 were investigated. It was demonstrated that ferromagnetic (FM) and zigzag-antiferromagnetic (ZZ-AFM) spin orders in the material have very close total energies with the latter being the ground state. We found that each Ru atom possesses a magnetic moment of 0.9 μB and the material exhibits strong magnetic anisotropy. While both phases exhibit indirect gaps, the FM phase is a magnetic semiconductor and the ZZ-AFM phase is a non-magnetic semiconductor. The structural stability of the material was confirmed by phonon calculations. Moreover, dynamical analysis revealed that the magnetic order in the material can be monitored via Raman measurements of the crystal structure. In addition, the magnetic ground state of the material changes from ZZ-AFM to FM upon certain applied strains. Valence and conduction band-edges of the material vary considerably under in-plane strains. Owing to the stable lattice structure and unique and controllable magnetic properties, monolayer α-RuCl3 is a promising material in nanoscale device applications.

Graphical abstract: Tuning electronic and magnetic properties of monolayer α-RuCl3 by in-plane strain

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Publication details

The article was received on 17 Nov 2017, accepted on 21 Jan 2018 and first published on 22 Jan 2018


Article type: Paper
DOI: 10.1039/C7TC05266A
Citation: J. Mater. Chem. C, 2018,6, 2019-2025
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    Tuning electronic and magnetic properties of monolayer α-RuCl3 by in-plane strain

    F. Iyikanat, M. Yagmurcukardes, R. T. Senger and H. Sahin, J. Mater. Chem. C, 2018, 6, 2019
    DOI: 10.1039/C7TC05266A

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