Single-Layer Clathrane: A Potential Superconducting Two-Dimensional Hydrogenated Metal Borocarbide

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We propose a new family of two-dimensional (2D) metal borocarbide clathrane superconductors derived from three-dimensional (3D) MM′B 6 C 6 clathrates. First-principles calculations reveal that hydrogen passivation and surface metal decoration stabilize the M 2 M′B 8 C 8 H 8 monolayers. These 2D systems exhibit tunable superconductivity governed by hole concentration, structural anisotropy, and electron–phonon coupling. We find that in-plane anisotropy competes with superconductivity, reducing T c despite favorable doping. Biaxial strain mitigates this anisotropy, enhances Fermi surface nesting, and increases T c by an average of 15.5 K. For example, the T c of Sr 3 B 8 C 8 H 8 is predicted to increase from 11.3 to 22.2 K with strain engineering. These findings identify 2D clathranes as promising, strain-tunable superconductors and highlight design principles for optimizing low-dimensional superconducting materials.

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