Discovery of a robust non-Janus hybrid MoSH monolayer as a two-gap superconductor via high-throughput computational screening

Abstract

The atomic-scale determination of hydrogen positions in MoSH monolayers remains experimentally challenging, and existing studies are confined to Janus-type configurations. Here, we combine high-throughput structural screening with first-principles calculations to predict a novel non-Janus Hybrid 1T'-MoSH monolayer, which energetically surpasses all previously reported MoSH phases with a binding energy of −3.02 eV. This structure emerges as a hybrid of MoS2 and MoH2, featuring alternating S and H atoms on both sides of the Mo layer. Comprehensive stability analyses confirm its robustness in energy, mechanics, dynamics, and thermodynamics (stable up to 1600 K). Remarkably, anisotropic Migdal-Eliashberg theory predicts Hybrid 1T'-MoSH as a two-gap superconductor with a critical temperature Tc of 17.5 K, driven by strong electron-phonon coupling (λ=1.33). Substituting Mo with Hf, Ti, or Ta drastically suppresses Tc∼(0.53−2.42K), highlighting Mo's unique role in enhancing superconductivity. Our work not only expands the family of 2D transition metal chalcogenides but also proposes a promising candidate for quantum technologies, bridging theoretical design to functional material discovery.

Source-reported materials — not catalogue approval

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