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<p>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, <InlineEquation ID="IEq1"><EquationSource Format="TEX">\({{\rm{M}}}_{2}{{\rm{M}}}^{{\prime} }\)</EquationSource><EquationSource Format="MATHML"><math><mrow><msub><mrow><mi mathvariant="normal">M</mi></mrow><mrow><mn>2</mn></mrow></msub><msup><mrow><mi mathvariant="normal">M</mi></mrow><mrow><mo>′</mo></mrow></msup></mrow></math></EquationSource></InlineEquation>X<sub>2</sub>T<sub>2</sub> (M = Mo, W; <InlineEquation ID="IEq2"><EquationSource Format="TEX">\({{\rm{M}}}^{{\prime} }\)</EquationSource><EquationSource Format="MATHML"><math><msup><mrow><mi mathvariant="normal">M</mi></mrow><mrow><mo>′</mo></mrow></msup></math></EquationSource></InlineEquation> = 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<sub><i>c</i></sub>) from 0.1 K to 52 K. Notably, Mo<sub>2</sub>ScN<sub>2</sub>O<sub>2</sub> exhibits the highest predicted T<sub><i>c</i></sub> of 52 K and anisotropic two-gap superconductivity, with a weaker gap near 8–9 meV and a larger gap above 10.5 meV; incorporating anharmonic effects decreases its T<sub><i>c</i></sub> 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.</p>

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High-Tc superconductivity in functionalized out-of-plane ordered double transition metal MXenes

  • 期刊论文

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  • 发表日期：

    2026年7月21日

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  • Mohammad Keivanloo,
  • Fateme Dinmohammad,
  • Shashi B. Mishra,
  • Mohammad Sandoghchi,
  • Mohammad Javad Arshia,
  • Mitsuaki Kawamura,
  • Elena R. Margine,
  • Muhammad Haris Mahyuddin,
  • Hannes Raebiger,
  • Reza Pamungkas Putra Sukanli,
  • Kenta Hongo,
  • Ryo Maezono,
  • Mohammad Khazaei

摘要

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, \({{\rm{M}}}_{2}{{\rm{M}}}^{{\prime} }\)M2M′X2T2 (M = Mo, W; \({{\rm{M}}}^{{\prime} }\)M′ = 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 (Tc) from 0.1 K to 52 K. Notably, Mo2ScN2O2 exhibits the highest predicted Tc of 52 K and anisotropic two-gap superconductivity, with a weaker gap near 8–9 meV and a larger gap above 10.5 meV; incorporating anharmonic effects decreases its Tc 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.