1. Superconductivity in functionalized niobium-carbide MXenes
- Author
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Cem Sevik, Jonas Bekaert, and Milorad V. Milošević
- Subjects
Superconductivity (cond-mat.supr-con) ,Chemistry ,Condensed Matter - Materials Science ,Condensed Matter - Mesoscale and Nanoscale Physics ,Physics ,Condensed Matter - Superconductivity ,Mesoscale and Nanoscale Physics (cond-mat.mes-hall) ,Materials Science (cond-mat.mtrl-sci) ,FOS: Physical sciences ,General Materials Science ,Engineering sciences. Technology - 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 (T-c) is in very good agreement with the recently measured value of 6 K. We show that T-c 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 T-c for both bulk-layered and monolayer Nb2CCl2 crystals, resulting in T-c 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 T-c 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.
- Published
- 2023
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