High-Tc Superconductivity in Functionalized Out-of-Plane Ordered Double Transition Metal MXenes
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2026
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| author | Keivanloo, Mohammad Dinmohammad, Fateme Mishra, Shashi B. Sandoghchi, Mohammad Arshia, Mohammad Javad Kawamura, Mitsuaki Margine, Elena R. Mahyuddin, Muhammad Haris Raebiger, Hannes Sukanli, Reza Pamungkas Putra Hongo, Kenta Maezono, Ryo Khazaei, Mohammad |
| author_facet | Keivanloo, Mohammad Dinmohammad, Fateme Mishra, Shashi B. Sandoghchi, Mohammad Arshia, Mohammad Javad Kawamura, Mitsuaki Margine, Elena R. Mahyuddin, Muhammad Haris Raebiger, Hannes Sukanli, Reza Pamungkas Putra Hongo, Kenta Maezono, Ryo Khazaei, Mohammad |
| contents | Two-dimensional (2D) superconductors attracted growing interest in condensed-matter physics research. In this work, we explore the superconducting properties of surface-functionalized, out-of-plane ordered double transition-metal MXenes (o-MXenes), which exhibit distinctive structural and electronic characteristics. Using first-principles calculations, we investigate the effects of electronic structure, electron-phonon coupling (EPC), anharmonicity, and anisotropy effect in superconductivity properties of o-MXenes. We examine a wide range of o-MXene systems, M$_{2}$M$^\prime$X$_{2}$T$_{2}$ (M = Mo, W; M$^\prime$ = Sc, Ti, V, Mo, Zr, Nb, Ta; X = C, N), functionalized with F, O, Cl, and H groups. Out of 128 candidates, 32 compounds are found to be mechanically, dynamically, and thermodynamically stable, exhibiting superconducting transition temperatures (T$_{c}$) from 0.1 K to 52 K. Notably, the Mo$_{2}$ScN$_{2}$O$_{2}$ compound achieves the highest T$_{c}$ of 52 K, with a superconducting gap of $\sim$10 meV. Solving the anisotropic Eliashberg equation reveals that Mo$_{2}$ScN$_{2}$O$_{2}$ is an anisotropic two-gap superconductor, and incorporating anharmonic effects decreases its T$_{c}$ slightly. We further analyze flat-band-induced EPC enhancement and present EPC matrix elements as functions of phonon wavevector q for distinct vibrational modes that show anharmonic behavior of these materials. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2602_12960 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | High-Tc Superconductivity in Functionalized Out-of-Plane Ordered Double Transition Metal MXenes Keivanloo, Mohammad Dinmohammad, Fateme Mishra, Shashi B. Sandoghchi, Mohammad Arshia, Mohammad Javad Kawamura, Mitsuaki Margine, Elena R. Mahyuddin, Muhammad Haris Raebiger, Hannes Sukanli, Reza Pamungkas Putra Hongo, Kenta Maezono, Ryo Khazaei, Mohammad Materials Science Two-dimensional (2D) superconductors attracted growing interest in condensed-matter physics research. In this work, we explore the superconducting properties of surface-functionalized, out-of-plane ordered double transition-metal MXenes (o-MXenes), which exhibit distinctive structural and electronic characteristics. Using first-principles calculations, we investigate the effects of electronic structure, electron-phonon coupling (EPC), anharmonicity, and anisotropy effect in superconductivity properties of o-MXenes. We examine a wide range of o-MXene systems, M$_{2}$M$^\prime$X$_{2}$T$_{2}$ (M = Mo, W; M$^\prime$ = Sc, Ti, V, Mo, Zr, Nb, Ta; X = C, N), functionalized with F, O, Cl, and H groups. Out of 128 candidates, 32 compounds are found to be mechanically, dynamically, and thermodynamically stable, exhibiting superconducting transition temperatures (T$_{c}$) from 0.1 K to 52 K. Notably, the Mo$_{2}$ScN$_{2}$O$_{2}$ compound achieves the highest T$_{c}$ of 52 K, with a superconducting gap of $\sim$10 meV. Solving the anisotropic Eliashberg equation reveals that Mo$_{2}$ScN$_{2}$O$_{2}$ is an anisotropic two-gap superconductor, and incorporating anharmonic effects decreases its T$_{c}$ slightly. We further analyze flat-band-induced EPC enhancement and present EPC matrix elements as functions of phonon wavevector q for distinct vibrational modes that show anharmonic behavior of these materials. |
| title | High-Tc Superconductivity in Functionalized Out-of-Plane Ordered Double Transition Metal MXenes |
| topic | Materials Science |
| url | https://arxiv.org/abs/2602.12960 |