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| Main Authors: | , |
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| Format: | Preprint |
| Published: |
2024
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2409.12052 |
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Table of Contents:
- We study new superconductor candidates in functionalized MXenes Zr$_2$NS$_2$, Zr$_2$NCl$_2$, and Sc$_2$NCl$_2$ with $\textit{ab initio}$ 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.