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arXiv · 2412.10819

Emergence of half-metallic ferromagnetism and valley polarization in transition metal substituted WSTe monolayer

Shivani Kumawat·Chandan Kumar Vishwakarma·Mohd Zeeshan·Indranil Mal·Sunil Kumar·B. K. Mani
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Abstract

Two-dimensional (2D) Janus materials hold a great importance in spintronic and valleytronic applications due to their unique lattice structures and emergent properties. They intrinsically exhibit both an in-plane inversion and out-of-plane mirror symmetry breakings, which offer a new degree of freedom to electrons in the material. One of the main limitations in the multifunctional applications of these materials is, however, that, they are usually non-magnetic in nature. Here, using first-principles calculations, we propose to induce magnetic degree of freedom in non-magnetic WSTe via doping with transition metal (TM) elements -- Fe, Mn and Co. Further, we comprehensively probe the electronic, spintronic and valleytronic properties in these systems. Our simulations predict intrinsic Rashba and Zeeman-type spin splitting in pristine WSTe. The obtained Rashba parameter is $\sim$ 422 meV\AA\; along the $\Gamma - K$ direction. Our study shows a strong dependence on uniaxial and biaxial strains where we observe an enhancement of $\sim$ 2.1\% with 3\% biaxial compressive strain. The electronic structure of TM-substituted WSTe reveals half-metallic nature for 6.25 and 18.75\% of Fe, 25\% of Mn, and 18.75 and 25\% of Co structures, which leads to 100\% spin polarization. The obtained values of valley polarization 65, 54.4 and 46.3 meV for 6.25\% of Fe, Mn and Co, respectively, are consistent with the literature data for other Janus materials. Further, our calculations show a strain dependent tunability of valley polarization, where we find an increasing (decreasing) trend with uniaxial and biaxial tensile (compressive) strains. We observed a maximum enhancement of $\sim$ 1.72\% for 6.25\% of Fe on application of 3\% biaxial tensile strain.

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Shivani Kumawat, Chandan Kumar Vishwakarma, Mohd Zeeshan, Indranil Mal, Sunil Kumar, B. K. Mani. 2024-12-14. Emergence of half-metallic ferromagnetism and valley polarization in transition metal substituted WSTe monolayer. https://doi.org/10.1103/physrevmaterials.9.054003

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