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

• Main Authors: Tatan, Alpin N, Sugino, Osamu
• Format: Journal Article
• Language: English
• Published: 18-09-2024
• Subjects: Physics - Materials Science; Physics - Mesoscale and Nanoscale Physics; Physics - Superconductivity
• DOI: 10.48550/arxiv.2409.12052

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$_2$
based on $\textit{ab initio}$ calculations with density functional theory for
superconductors (SCDFT). The predicted superconducting transition temperature
$T_c$ at ambient pressure may reach up to 9.48 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.