Emergence of half-metallic ferromagnetism and valley polarization in transition metal substituted WSTe monolayer
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2024
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| _version_ | 1866909878894723072 |
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| author | Kumawat, Shivani Vishwakarma, Chandan Kumar Zeeshan, Mohd Mal, Indranil Kumar, Sunil Mani, B. K. |
| author_facet | Kumawat, Shivani Vishwakarma, Chandan Kumar Zeeshan, Mohd Mal, Indranil Kumar, Sunil Mani, B. K. |
| contents | 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 meVÅ\; along the $Γ- K$ 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. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2412_10819 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Emergence of half-metallic ferromagnetism and valley polarization in transition metal substituted WSTe monolayer Kumawat, Shivani Vishwakarma, Chandan Kumar Zeeshan, Mohd Mal, Indranil Kumar, Sunil Mani, B. K. Materials Science Mesoscale and Nanoscale Physics 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 meVÅ\; along the $Γ- K$ 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. |
| title | Emergence of half-metallic ferromagnetism and valley polarization in transition metal substituted WSTe monolayer |
| topic | Materials Science Mesoscale and Nanoscale Physics |
| url | https://arxiv.org/abs/2412.10819 |