Exploring functionalized Zr2N and Sc2N MXenes as superconducting candidates with ab initio calculations
Alpin N. Tatan, Osamu Sugino
DOI 10.1103/l5cz-4s24 · Physical Review B
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Abstract
We study new superconductor candidates in functionalized MXenes Zr2NS2, Zr2NCl2, and Sc2NCl2 with ab initio calculations based on density functional theory for superconductors (SCDFT). The superconducting transition temperature (Tc) at ambient pressure is predicted to reach 9.48 K (Zr2NS2), with potential further improvements under applied strain. We note that the changes in the profiles of superconducting gap (Δ) and electron-phonon coupling (λ) across the Fermi surface may be influenced by their modified electronic band-structure components.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| Nb2C Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 2 | Pressure unresolved | unknown |
| Nb2CCl2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 6 | Pressure unresolved | unknown |
| Nb2CS2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 6.4 | Pressure unresolved | unknown |
| Sc2NCl2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 1.79 | Pressure unresolved | unknown |
| Zr2NCl2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 2.16 | Pressure unresolved | unknown |
| Zr2NS2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 9.48 | Pressure unresolved | unknown |
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