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<p>Transition metal carbides and nitrides (MXenes) have been extensively studied owing to their compositional diversity and tunable properties, with Y- and Sc-based MXenes predicted to exhibit semiconductor behavior. While top-down synthesis of Sc- and Y-based MXenes is hindered by the lack of suitable precursors, existing crystalline stacks of multilayer Sc/Y carbides offer new strategies for achieving these MXenes. In this study, we theoretically investigated Sc- and Y-based MXenes with halogen terminations (F, Cl, Br, and I), examining their lattice structures, electronic properties, and potential applications. Multilayer structures of halogen-terminated Sc and Y MXenes were confirmed by first-principles calculations, in which the exfoliation of two-dimensional multilayers with Cl, Br, and I terminations was found to be achievable, whereas F-terminated stacks are expected to remain in multilayer structures. Semiconducting carbides, regardless of dimensionality, show promise for photocatalytic water splitting with tunable catalytic performance under different pH conditions.</p>

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First-principles exploration of Sc- and Y-based MXenes with halogen terminations

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年8月2日

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  • Kaifeng Niu,
  • Jonas Björk,
  • Johanna Rosen

摘要

Transition metal carbides and nitrides (MXenes) have been extensively studied owing to their compositional diversity and tunable properties, with Y- and Sc-based MXenes predicted to exhibit semiconductor behavior. While top-down synthesis of Sc- and Y-based MXenes is hindered by the lack of suitable precursors, existing crystalline stacks of multilayer Sc/Y carbides offer new strategies for achieving these MXenes. In this study, we theoretically investigated Sc- and Y-based MXenes with halogen terminations (F, Cl, Br, and I), examining their lattice structures, electronic properties, and potential applications. Multilayer structures of halogen-terminated Sc and Y MXenes were confirmed by first-principles calculations, in which the exfoliation of two-dimensional multilayers with Cl, Br, and I terminations was found to be achievable, whereas F-terminated stacks are expected to remain in multilayer structures. Semiconducting carbides, regardless of dimensionality, show promise for photocatalytic water splitting with tunable catalytic performance under different pH conditions.