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

Abstract

We explore the possibility of obtaining new superconductor candidates from functionalized MXene compounds Zr$_2$NS$_2$, Zr$_2$NCl$_2$, and Sc$_2$NCl$_2$ from $\textit{ab initio}$ calculations with density functional theory for superconductors (SCDFT). The predicted superconducting transition temperature $T_c$ at ambient pressure may reach up to 11.23 K (Zr$_2$NS$_2$). Strain-induced $T_c$ enhancement is demonstrated with an example case for Zr$_2$NCl$_2$. We note a correlation between the profiles of superconducting gap $\Delta$ and the electron-phonon coupling $\lambda$ across the Fermi surface for all compounds, which are likely influenced by their modified electronic bandstructure components.