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| Main Authors: | , |
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| Format: | Preprint |
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2025
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| Online Access: | https://arxiv.org/abs/2509.19922 |
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| _version_ | 1866910029598162944 |
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| author | Seeyangnok, Jakkapat Pinsook, Udomsilp |
| author_facet | Seeyangnok, Jakkapat Pinsook, Udomsilp |
| contents | Hydrogen and lithium functionalization of two-dimensional (2D) materials offers a promising route to enhance electronic properties and induce superconductivity. Here, we employ first-principles calculations to explore the phase stability and superconducting behavior of hydrogenated and lithiated Janus GaXS2 (X = Ga, In) monolayers. Among Ga2SH, Ga2SLi, GaInSH, and GaInSLi, only the 2H-GaInSLi structure is dynamically, thermally, and mechanically stable, as confirmed by phonon dispersion, ab initio molecular dynamics, and elastic constants. This monolayer adopts a hexagonal lattice, exhibits metallic behavior, and has a negative formation energy, suggesting experimental feasibility. Anisotropic Migdal-Eliashberg analysis reveals phonon-mediated superconductivity with a critical temperature Tc of 4.8 K. Notably, three distinct superconducting gaps emerge, linked to specific atomic orbitals and phonon modes. Electron doping of 0.2 e per cell increases Tc to nearly 6.2 K while maintaining the three-gap character. These results highlight the effectiveness of selective functionalization in engineering superconductivity and identify GaInSLi as a promising platform for next-generation multi-gap 2D superconducting devices. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2509_19922 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Phase Stability and Superconductivity in Hydrogenated and Lithiated Janus GaXS2 (X = Ga, In) Monolayers Seeyangnok, Jakkapat Pinsook, Udomsilp Materials Science Hydrogen and lithium functionalization of two-dimensional (2D) materials offers a promising route to enhance electronic properties and induce superconductivity. Here, we employ first-principles calculations to explore the phase stability and superconducting behavior of hydrogenated and lithiated Janus GaXS2 (X = Ga, In) monolayers. Among Ga2SH, Ga2SLi, GaInSH, and GaInSLi, only the 2H-GaInSLi structure is dynamically, thermally, and mechanically stable, as confirmed by phonon dispersion, ab initio molecular dynamics, and elastic constants. This monolayer adopts a hexagonal lattice, exhibits metallic behavior, and has a negative formation energy, suggesting experimental feasibility. Anisotropic Migdal-Eliashberg analysis reveals phonon-mediated superconductivity with a critical temperature Tc of 4.8 K. Notably, three distinct superconducting gaps emerge, linked to specific atomic orbitals and phonon modes. Electron doping of 0.2 e per cell increases Tc to nearly 6.2 K while maintaining the three-gap character. These results highlight the effectiveness of selective functionalization in engineering superconductivity and identify GaInSLi as a promising platform for next-generation multi-gap 2D superconducting devices. |
| title | Phase Stability and Superconductivity in Hydrogenated and Lithiated Janus GaXS2 (X = Ga, In) Monolayers |
| topic | Materials Science |
| url | https://arxiv.org/abs/2509.19922 |