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Superconductivity in functionalized niobium-carbide MXenes.

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Functionalizing niobium carbide (Nb2C) MXenes with Cl and S significantly enhances superconductivity. This research promotes MXene functionalization as a key strategy for achieving robust superconductivity.

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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Quantum Chemistry

Background:

  • Niobium carbide (Nb2C) is a promising 2D material in the MXene family.
  • Pristine Nb2C does not exhibit superconductivity.
  • Functionalization offers a potential route to induce and enhance superconductivity in MXenes.

Purpose of the Study:

  • To investigate the impact of chlorine (Cl) and sulfur (S) functionalization on the superconducting properties of bulk and monolayer Nb2C.
  • To explore methods for further enhancing superconductivity through external stimuli like gating and strain.
  • To identify new functionalized MXene structures with potential for high-temperature superconductivity.

Main Methods:

  • First-principles calculations based on density functional theory.
  • Eliashberg theory to model electron-phonon coupling and superconducting transition temperature (Tc).
  • Analysis of electronic structure, density of states, and phonon spectra.

Main Results:

  • Calculated Tc for bulk Nb2CCl2 matches experimental values (~6 K).
  • Monolayer Nb2CCl2 shows enhanced Tc (~10 K) due to increased density of states and electron-phonon coupling.
  • Gate and strain engineering can boost Tc to ~38 K for both bulk and monolayer Nb2CCl2.
  • Sulfur functionalization in Nb2CS2 reveals the role of phonon softening in superconductivity.
  • Nb3C2S2 is predicted to be superconducting with Tc ~28 K.

Conclusions:

  • Functionalization is a viable strategy to achieve superconductivity in Nb2C MXenes.
  • External stimuli like gating and strain offer tunable control over Tc.
  • The findings pave the way for designing novel superconducting MXene materials.