Effect of substitution on the superconducting phase of transition metal dichalcogenide Nb(Se $$_{x}$$ x S $$_{1-x}$$ 1 - x ) $$_{2}$$ 2 van der Waals layered structure
Abstract By means of first-principles cluster expansion, anisotropic superconductivity in the transition metal dichalcogenide Nb(Se $$_{x}$$ x S $$_{1-x}$$ 1 - x ) $$_{2}$$ 2 forming a van der Waals (vdW) layered structure is observed theoretically. We show that the Nb(Se $$_{0.5}$$ 0.5 S $$_{0.5}$$...
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| Autores principales: | , , , , , , |
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| Formato: | article |
| Lenguaje: | EN |
| Publicado: |
Nature Portfolio
2021
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| Materias: | |
| Acceso en línea: | https://doaj.org/article/dea246eecf234f63bc8e71b6041ab2ae |
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| Sumario: | Abstract By means of first-principles cluster expansion, anisotropic superconductivity in the transition metal dichalcogenide Nb(Se $$_{x}$$ x S $$_{1-x}$$ 1 - x ) $$_{2}$$ 2 forming a van der Waals (vdW) layered structure is observed theoretically. We show that the Nb(Se $$_{0.5}$$ 0.5 S $$_{0.5}$$ 0.5 ) $$_{2}$$ 2 vdW-layered structure exhibits minimum ground-state energy. The Pnnm structure is more thermodynamically stable when compared to the 2H–NbSe $$_{2}$$ 2 and 2H–NbS $$_{2}$$ 2 structures. The characteristics of its phonon dispersions confirm its dynamical stability. According to electronic properties, i.e., electronic band structure, density of states, and Fermi surface indicate metallicity of Nb(Se $$_{0.5}$$ 0.5 S $$_{0.5}$$ 0.5 ) $$_{2}$$ 2 . The corresponding superconductivity is then investigated through the Eliashberg spectral function, which gives rise to a superconducting transition temperature of 14.5 K. This proposes a remarkable improvement of superconductivity in this transition metal dichalcogenide. |
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