Coexistence of superconductivity and nontrivial electronic topology in Se-functionalized Mo2B

Abstract

Surface-functionalized two-dimensional (2D) materials have garnered considerable interest owing to their emergent functional properties, including catalytic activity, ferroelectricity, and superconductivity. Here, based on first-principle calculations, we demonstrate that selenium functionalization effectively induces superconductivity in the nonsuperconducting H-type Mo2B (H−Mo2B) monolayer. Three distinct and stable selenized MBene phases—denoted as H1-, H2-, and H3−Mo2BSe2—are systematically identified. The incorporation of selenium significantly elevates the density of states at the Fermi level and strengthens the electron-phonon coupling (EPC). The computed EPC constants λ for H1-, H2-, and H3−Mo2BSe2 are 1.04, 0.73, and 1.32, respectively, yielding superconducting transition temperatures (Tc) of 17.80, 6.64, and 17.56 K. In addition, a nonzero topological invariant (Z2 = 1) and clearly observable edge states collectively evidence nontrivial band topology in selenized Mo2B monolayer. These findings not only establish surface functionalization as an effective strategy for activating superconductivity in H−Mo2B, but also position the Se-functionalized system as a compelling candidate for investigating the interplay between superconductivity and topological states in 2D materials.

Source-reported materials — not catalogue approval

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