We study new superconductor candidates in functionalized MXenes ${\mathrm{Zr}}_2{\mathrm{NS}}_2$, ${\mathrm{Zr}}_2{\mathrm{NCl}}_2$, and ${\mathrm{Sc}}_2{\mathrm{NCl}}_2$ with ab initio calculations based on density functional theory for superconductors (SCDFT). The superconducting transition temperature $\left(T_c\right)$ at ambient pressure is predicted to reach 9.48 K $\left({\mathrm{Zr}}_2{\mathrm{NS}}_2\right)$, with potential further improvements under applied strain. We note that the changes in the profiles of superconducting gap $\left(\mathrm{\Delta }\right)$ and electron-phonon coupling $\left(\lambda \right)$ across the Fermi surface may be influenced by their modified electronic band-structure components.

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• First-principles calculations
• 2-dimensional systems
• Superconductors
• Density functional theory