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

TL;DR

This study predicts that functionalized Zr$_2$N and Sc$_2$N MXenes are promising superconducting materials with transition temperatures around 9.5 K, based on ab initio calculations, and explores how strain can enhance their properties.

Contribution

First ab initio prediction of superconductivity in functionalized Zr$_2$N and Sc$_2$N MXenes, highlighting their potential as high-Tc superconductors under strain.

Findings

Zr$_2$NS$_2$ has a predicted Tc of 9.48 K at ambient pressure.

Strain can potentially increase the superconducting transition temperature.

Electronic bandstructure influences the superconducting gap and electron-phonon coupling.

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.