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

Abstract

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 $(\Delta)$ and electron-phonon coupling $(\lambda)$ across the Fermi surface may be influenced by their modified electronic bandstructure components.