Superconductivity in functionalized niobium-carbide MXenes.
Nanoscale
; 15(19): 8792-8799, 2023 May 18.
Article
em En
| MEDLINE
| ID: mdl-37102593
ABSTRACT
We detail the effects of Cl and S functionalization on the superconducting properties of layered (bulk) and monolayer niobium carbide (Nb2C) MXene crystals, based on first-principles calculations combined with Eliashberg theory. For bulk layered Nb2CCl2, the calculated superconducting transition temperature (Tc) is in very good agreement with the recently measured value of 6 K. We show that Tc is enhanced to 10 K for monolayer Nb2CCl2, due to an increase in the density of states at the Fermi level, and the corresponding electron-phonon coupling. We further demonstrate feasible gate- and strain-induced enhancements of Tc for both bulk-layered and monolayer Nb2CCl2 crystals, resulting in Tc values of around 38 K. In the S-functionalized Nb2CCl2 crystals, our calculations reveal the importance of phonon softening in understanding their superconducting properties. Finally, we predict that Nb3C2S2 in bulk-layered and monolayer forms is also superconducting, with a Tc of around 28 K. Considering that Nb2C is not superconducting in pristine form, our findings promote functionalization as a pathway towards robust superconductivity in MXenes.
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1
Bases de dados:
MEDLINE
Tipo de estudo:
Prognostic_studies
Idioma:
En
Revista:
Nanoscale
Ano de publicação:
2023
Tipo de documento:
Article
País de afiliação:
Bélgica