Exploring functionalized Zr$_2$N and Sc$_2$N MXenes as superconducting candidates with $\textit{ab initio}$ calculations

We study new superconductor candidates in functionalized MXenes Zr $_{2}$ NS $_{2}$ , Zr $_{2}$ NCl $_{2}$ , and Sc $_{2}$ NCl $_{2}$ with $ab initio$ calculations based on density functional theory for superconductors (SCDFT). The superconducting transition temperature $(T_{c})$ at ambient pressure is predicted to reach 9.48 K (Zr $_{2}$ NS $_{2}$ ), with potential further improvements under applied strain. We note that the changes in the profiles of superconducting gap $(Δ)$ and electron-phonon coupling $(λ)$ across the Fermi surface may be influenced by their modified electronic bandstructure components.

Exploring functionalized Zr $_{2}$ N and Sc $_{2}$ N MXenes as superconducting candidates with $ab initio$ calculations

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Exploring functionalized Zr $_{2}$ N and Sc $_{2}$ N MXenes as superconducting candidates with $ab initio$ calculations

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Exploring functionalized Zr22​N and Sc22​N MXenes as superconducting candidates with ab initioab initio calculations

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Exploring functionalized Zr22​N and Sc22​N MXenes as superconducting candidates with ab initioab initio calculations

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Exploring functionalized Zr $_{2}$ N and Sc $_{2}$ N MXenes as superconducting candidates with $ab initio$ calculations

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Exploring functionalized Zr $_{2}$ N and Sc $_{2}$ N MXenes as superconducting candidates with $ab initio$ calculations

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AI智能校验