Discovery of a Robust Non-Janus Hybrid MoSH Monolayer as a Two-Gap Superconductor via High-Throughput Computational Screening
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arXiv
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| Auteurs principaux: | , , , , , , , |
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| Format: | Preprint |
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2025
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| _version_ | 1866917984052707328 |
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| author | Huang, Zhijing Xie, Hongmei Gao, Zhibin Xu, Longyuzhi Zhang, Lin Yang, Li Gu, Zonglin Zeng, Shuming |
| author_facet | Huang, Zhijing Xie, Hongmei Gao, Zhibin Xu, Longyuzhi Zhang, Lin Yang, Li Gu, Zonglin Zeng, Shuming |
| contents | 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 MoS$_2$ and MoH$_2$, 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 T$_c$ of 16.34 K, driven by strong electron-phonon coupling ($λ$$=$1.39). Substituting Mo with Hf, Ta, or Ti drastically suppresses T$_c$ $\sim$ (0.53-2.42 K), highlighting Mo$^{'}$s unique role in enhancing superconductivity. Our work not only expands the family of 2D transition metal chalcogenides but also proposes a promising candidate for quantum technologies, bridging theoretical design to functional material discovery. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2504_09217 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Discovery of a Robust Non-Janus Hybrid MoSH Monolayer as a Two-Gap Superconductor via High-Throughput Computational Screening Huang, Zhijing Xie, Hongmei Gao, Zhibin Xu, Longyuzhi Zhang, Lin Yang, Li Gu, Zonglin Zeng, Shuming Materials Science The atomic-scale determination of hydrogen positions in MoSH monolayers remains experimentally challenging, and existing studies are confined to Janus-type configurations. Here, we combine high-throughput structural screening with first-principles calculations to predict a novel non-Janus Hybrid 1T$^{'}$-MoSH monolayer, which energetically surpasses all previously reported MoSH phases with a binding energy of -3.02 eV. This structure emerges as a hybrid of MoS$_2$ and MoH$_2$, featuring alternating S and H atoms on both sides of the Mo layer. Comprehensive stability analyses confirm its robustness in energy, mechanics, dynamics, and thermodynamics (stable up to 1600 K). Remarkably, anisotropic Migdal-Eliashberg theory predicts Hybrid 1T$^{'}$-MoSH as a two-gap superconductor with a critical temperature T$_c$ of 16.34 K, driven by strong electron-phonon coupling ($λ$$=$1.39). Substituting Mo with Hf, Ta, or Ti drastically suppresses T$_c$ $\sim$ (0.53-2.42 K), 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. |
| title | Discovery of a Robust Non-Janus Hybrid MoSH Monolayer as a Two-Gap Superconductor via High-Throughput Computational Screening |
| topic | Materials Science |
| url | https://arxiv.org/abs/2504.09217 |