Anisotropic superconductivity in the two-dimensional metal-organic kagome framework Cu3(CO)6

Abstract

Motivated by the theoretical prediction of superconductivity in the Cu3(CS)6 monolayer and the successful experimental realization of its analogous oxygen counterpart Cu3(CO)6 monolayer [X. Zhang et al., Nano Lett. 17, 6166 (2017); R. Zhang et al., Angew. Chem. 132, 2691 (2020); N. Shaiek et al., Adv. Mater. Interfaces 9, 2201099 (2022)], we present a comprehensive theoretical investigation of phonons and the electron-phonon coupling mechanism in the Cu3(CO)6 monolayer. Our first-principles calculations reveal that this well-defined two-dimensional metal-organic framework (2D-MOF) is a superconductor with a critical temperature of 16.5 K. This robust superconductivity is driven by a strong electron-phonon coupling (λ=0.72), predominantly contributed by the strong interaction between low-energy phonons (dominated by Cu and O atoms) and electronic states (formed by Cu dxy,x2−y2 and O s+px,y orbitals) near the Fermi level. Furthermore, we find that Cu3(CO)6 monolayer exhibits a Bardeen-Cooper-Schrieffer superconducting state characterized by a single anisotropic gap. Our findings in 2D-MOFs highlight the great potential for exploring superconductivity in this promising class of materials.

Source-reported materials — not catalogue approval

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