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<p>The discovery of MgB<sub>2</sub>, with <i>T</i><sub><i>c</i></sub> of 39 K, has inspired intensive studies on various metal (di)-borides to identify other potential conventional high-temperature superconductors. A possible two-dimensional structure of metal borides with the composition M<sub>2</sub>B<sub>2</sub> has also been proposed. Using density functional theory (DFT), we investigated the phase stability and potential high-temperature superconducting properties from mono-hydrogenated transition metal borides (M<sub>2</sub>B<sub>2</sub>H; M = Sc, Y, V, Nb) to fully hydrogenated transition metal borides (M<sub>2</sub>B<sub>2</sub>H<sub>4</sub>). The mono-hydrogenated transition metal borides behave like a perturbation of M<sub>2</sub>B<sub>2</sub>, with only minor changes in the electronic structure and phonons, and barely becomes superconducting. In contrast, M<sub>2</sub>B<sub>2</sub>H<sub>4</sub> emerges as a highly promising 2D material, exhibiting a calculated <i>T</i><sub><i>c</i></sub> of up to 69 K and 83 K for Nb<sub>2</sub>B<sub>2</sub>H<sub>4</sub> and V<sub>2</sub>B<sub>2</sub>H<sub>4</sub>, respectively, at ambient pressure.</p>

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High-Tc 2D ambient BCS superconductors in hydrogenated transition-metal borides

  • 期刊论文

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  • 发表日期：

    2025年8月6日

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  • Jakkapat Seeyangnok,
  • Udomsilp Pinsook,
  • Graeme J. Ackland

摘要

The discovery of MgB2, with Tc of 39 K, has inspired intensive studies on various metal (di)-borides to identify other potential conventional high-temperature superconductors. A possible two-dimensional structure of metal borides with the composition M2B2 has also been proposed. Using density functional theory (DFT), we investigated the phase stability and potential high-temperature superconducting properties from mono-hydrogenated transition metal borides (M2B2H; M = Sc, Y, V, Nb) to fully hydrogenated transition metal borides (M2B2H4). The mono-hydrogenated transition metal borides behave like a perturbation of M2B2, with only minor changes in the electronic structure and phonons, and barely becomes superconducting. In contrast, M2B2H4 emerges as a highly promising 2D material, exhibiting a calculated Tc of up to 69 K and 83 K for Nb2B2H4 and V2B2H4, respectively, at ambient pressure.