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| Main Authors: | , , , , , , , |
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| Format: | Preprint |
| Published: |
2026
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2603.00648 |
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| _version_ | 1866908858554777600 |
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| author | Chen, Guo Zheng, Ru Sun, Jin-Hua Ma, Fengjie Yan, Xun-Wang Gao, Miao Cui, Tian Lu, Zhong-Yi |
| author_facet | Chen, Guo Zheng, Ru Sun, Jin-Hua Ma, Fengjie Yan, Xun-Wang Gao, Miao Cui, Tian Lu, Zhong-Yi |
| contents | Material with metallic $σ$-bonding bands is expected to be a high-temperature superconductor, due to the sensitivity of $σ$ electrons to lattice vibration. Based on the first-principles calculations, electronic structures of hydrogenated BC$_3$ monolayers (H$_n$-B$_2$C$_6$ with $n$=1-8) are systematically investigated. At high coverage of hydrogen, the monolayer stabilizes in chair-like $sp^3$-hybridized configurations, leading to the metallization of $σ$ bands, especially in H$_7$-B$_2$C$_6$ and H$_8$-B$_2$C$_6$. This metallicity originates from the electron deficiency of boron, compared with insulating graphane. Utilizing Wannier interpolation, the electron-phonon coupling strengths for metallic phases of H$_n$-B$_2$C$_6$ are determined. As expected, strong couplings are identified between the conducting $σ$ electrons and low-frequency phonon modes. By solving the anisotropic Eliashberg equations, we confirm that H$_7$-B$_2$C$_6$ and H$_8$-B$_2$C$_6$ are single-gap superconductors with critical temperature being 87 K, exceeding the boiling point of liquid nitrogen. Considering that monolayer BC$_3$ has been synthesized in experiment, our results demonstrate that hydrogenation of two-dimensional BC$_3$ provides a viable pathway to achieve high-temperature superconductivity at ambient pressure. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2603_00648 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | $σ$ bands driven high-temperature superconductivity in hydrogenated hexagonal BC$_3$ monolayer Chen, Guo Zheng, Ru Sun, Jin-Hua Ma, Fengjie Yan, Xun-Wang Gao, Miao Cui, Tian Lu, Zhong-Yi Superconductivity Material with metallic $σ$-bonding bands is expected to be a high-temperature superconductor, due to the sensitivity of $σ$ electrons to lattice vibration. Based on the first-principles calculations, electronic structures of hydrogenated BC$_3$ monolayers (H$_n$-B$_2$C$_6$ with $n$=1-8) are systematically investigated. At high coverage of hydrogen, the monolayer stabilizes in chair-like $sp^3$-hybridized configurations, leading to the metallization of $σ$ bands, especially in H$_7$-B$_2$C$_6$ and H$_8$-B$_2$C$_6$. This metallicity originates from the electron deficiency of boron, compared with insulating graphane. Utilizing Wannier interpolation, the electron-phonon coupling strengths for metallic phases of H$_n$-B$_2$C$_6$ are determined. As expected, strong couplings are identified between the conducting $σ$ electrons and low-frequency phonon modes. By solving the anisotropic Eliashberg equations, we confirm that H$_7$-B$_2$C$_6$ and H$_8$-B$_2$C$_6$ are single-gap superconductors with critical temperature being 87 K, exceeding the boiling point of liquid nitrogen. Considering that monolayer BC$_3$ has been synthesized in experiment, our results demonstrate that hydrogenation of two-dimensional BC$_3$ provides a viable pathway to achieve high-temperature superconductivity at ambient pressure. |
| title | $σ$ bands driven high-temperature superconductivity in hydrogenated hexagonal BC$_3$ monolayer |
| topic | Superconductivity |
| url | https://arxiv.org/abs/2603.00648 |