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Strain Induces Ferromagnetism in a Janus Transition Metal Dichalcogenides: CrSTe-1H Monolayer

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Abstract

A Janus transition metal dichalcogenide’s structural, electronic, and magnetic properties in its two possible phases, namely CrSTe-1T and CrSTe-1H monolayer, are investigated using first-principles calculations. It is found that the CrSTe-1T monolayer is more stable than the CrSTe-1H monolayer by an amount of 0.4 eV at the equilibrium lattice constant. Due to the insurmountable energy barrier, diffusing the Te atom into the hexagon center in the CrSTe-1T monolayer is experimentally challenging. So, the CrSTe-1H monolayer is considered for further investigations, which has a hexagonal crystal structure. The calculated formation energy shows structural stability, while phonon dispersion indicates the kinetic stability of a Janus CrSTe-1H monolayer. Furthermore, the spin-polarized calculations show that the Janus CrSTe-1H monolayer is a non-magnetic semiconductor with a finite indirect electronic bandgap of 0.20 eV (\(\Gamma \) - M). However, applying a small biaxial tensile strain of 1.6%, the transition from non-magnetic to magnetic and semiconducting to half-metallic occurred. Further increasing the biaxial strain, the bandgap for the spin-down channel increases, and, interestingly, the half-metalicity is robust up to +10% biaxial tensile strain. In contrast, the bandgap increases with compressive strain up to \(-5 \%\) and then decreases up to \(-10 \%\), but no spin-polarization was induced. Furthermore, ferromagnetic (FM) and anti-ferromagnetic (AFM) interactions of a Janus CrSTe-1H monolayer were investigated. The calculated ΔE indicates that the AFM-1 (FM) state is more favorable under 0% (+6%) biaxial strain condition. The estimated exchange coupling parameter as \(J = 6.49\) meV under +6 \(\%\) biaxial strain results in near room-temperature ferromagnetism. Using the 2D Ising model, the Curie temperature (\(T_c\)) of 274.85 K for a Janus CrSTe-1H monolayer is estimated at \(+6 \%\) biaxial strain. These calculations predict that the 2D Janus CrSTe-1H monolayer is a candidate for electronic, spintronic, and photovoltaic devices. For example, for photovoltaic applications, the optical absorption is calculated. The optical absorption is about 10–20%, indicating larger absorption, so the Janus CrSTe-1H monolayer is a good sunlight harvester for photovoltaic applications.

Graphical Abstract

A Janus transition metal dichalcogenide’s structural, electronic, and magnetic properties in its two possible phases, namely CrSTe-1T and CrSTe-1H monolayer, are investigated using first-principles calculations. The spin-polarized calculations show that the Janus CrSTe-1H monolayer is a non-magnetic semiconductor with a finite indirect electronic bandgap of 0.20 eV (\(\Gamma \) - M). However, applying a small biaxial tensile strain of 1.6%, the transition from non-magnetic to magnetic and semiconducting to half-metallic occurred. Furthermore, ferromagnetic (FM) and anti-ferromagnetic (AFM) interactions of a Janus CrSTe-1H monolayer were investigated. The calculated \(\triangle \)E indicates that the AFM-1 (FM) state is more favorable under 0% (+6%) biaxial strain condition. The estimated exchange coupling parameter as \(J = 6.49\) meV under +6% biaxial strain results in near room-temperature ferromagnetism. Using the 2D Ising model, the Curie temperature (T\(_c\)) of 274.85 K for a Janus CrSTe-1H monolayer is estimated at +6% biaxial strain. These calculations predict that the 2D Janus CrSTe-1H monolayer is a candidate for electronic, spintronic, and photovoltaic devices. For example, for photovoltaic applications, the optical absorption is calculated. The optical absorption is about 10–20%, indicating larger absorption, so the Janus CrSTe-1H monolayer is a good sunlight harvester for photovoltaic applications.

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Data Availability

The data that support the findings of this study are available from the corresponding author upon reasonable request.

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Acknowledgements

This work was supported in part by Oracle Cloud credits and related resources provided by the Oracle for Research program (Award Number CPQ-2652238). A. U. Rahman acknowledges the Super-Computing facility at Ghulam Ishaq Khan Institute of Engineering Sciences and Technology funded by the Directorate of Science and Technology (DoST), Government of Khyber Pakhtunkhwa. A. U. Rahman also acknowledges the Super-Computing facility at National Center for Physics (NCP) Islamabad, Pakistan.

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Rahman, A.U. Strain Induces Ferromagnetism in a Janus Transition Metal Dichalcogenides: CrSTe-1H Monolayer. J. Electron. Mater. 52, 1036–1049 (2023). https://doi.org/10.1007/s11664-022-10075-1

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