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Electron- and hole-doped superconductivity in two-dimensional electride ZrX2 (X = Cl, Br, I)

  • Tian-Xin Liu
  • Xin-Yang Li
  • Zuo-Wei Yin
  • Jing Jiang
  • Ben-Chao Gong
  • Wei Fan
  • Xiao-Le Qiu
  • Kai Liu
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Abstract

Two-dimensional (2D) superconducting systems have recently emerged as a frontier in condensed matter physics, driven by their unique physical properties and potential applications. Using first-principles calculations, we show that monolayer ZrX2 (X = Cl, Br, I), which is a family of 2D semiconducting electrides, hosts phonon-mediated superconductivity under both electron and hole dopings. Electron doping in ZrX2 can achieve high superconducting transition temperatures at very low concentrations, with ZrBr2 reaching Tc = 30.0 K at 0.01 \textit{e}/f.u., followed by ZrCl2 (22.5 K at 0.05 \textit{e}/f.u.) and ZrI2 (18.1 K at 0.01 \textit{e}/f.u.), for which the high Tc originates from the flat conduction band minimum, with Van Hove singularities nearby enhancing the density of states. In contrast, hole doping requires higher concentrations (0.2--0.25 \textit{h}/f.u.) to activate superconductivity, yielding Tc ∼ 2 K, and approaches a magnetic instability at elevated doping levels. By comparing with InSe and LaBr2, we identify the spatial location and orbital character of excess electrons as key factors determining the strength of hole-doped superconductivity and the nature of competing orders. These findings establish monolayer ZrX2 as a platform for bipolar superconductivity in a 2D electride and provide insights into flat-band engineering for high-Tc superconductors.

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Cite

BibTeXRIS
BibTeX
@misc{liu2026electron,
  title = {{Electron- and hole-doped superconductivity in two-dimensional electride ZrX$_2$ (X = Cl, Br, I)}},
  author = {Tian-Xin Liu and Xin-Yang Li and Zuo-Wei Yin and Jing Jiang and Ben-Chao Gong and Wei Fan and Xiao-Le Qiu and Kai Liu},
  howpublished = {arXiv},
  year = {2026},
  month = oct,
  doi = {10.48550/arxiv.2610.13124},
  eprint = {2610.13124},
  archivePrefix = {arXiv},
  url = {https://arxiv.org/abs/2610.13124},
}
RIS
TY  - UNPB
TI  - Electron- and hole-doped superconductivity in two-dimensional electride ZrX_2 (X = Cl, Br, I)
AU  - Tian-Xin Liu
AU  - Xin-Yang Li
AU  - Zuo-Wei Yin
AU  - Jing Jiang
AU  - Ben-Chao Gong
AU  - Wei Fan
AU  - Xiao-Le Qiu
AU  - Kai Liu
PY  - 2026
DA  - 2026/10/09
PB  - arXiv
DO  - 10.48550/arxiv.2610.13124
UR  - https://arxiv.org/abs/2610.13124
AB  - Two-dimensional (2D) superconducting systems have recently emerged as a frontier in condensed matter physics, driven by their unique physical properties and potential applications. Using first-principles calculations, we show that monolayer ZrX_2 (X = Cl, Br, I), which is a family of 2D semiconducting electrides, hosts phonon-mediated superconductivity under both electron and hole dopings. Electron doping in ZrX_2 can achieve high superconducting transition temperatures at very low concentrations, with ZrBr_2 reaching T_c = 30.0 K at 0.01 \textit{e}/f.u., followed by ZrCl_2 (22.5 K at 0.05 \textit{e}/f.u.) and ZrI_2 (18.1 K at 0.01 \textit{e}/f.u.), for which the high T_c originates from the flat conduction band minimum, with Van Hove singularities nearby enhancing the density of states. In contrast, hole doping requires higher concentrations (0.2--0.25 \textit{h}/f.u.) to activate superconductivity, yielding T_c ∼ 2 K, and approaches a magnetic instability at elevated doping levels. By comparing with InSe and LaBr_2, we identify the spatial location and orbital character of excess electrons as key factors determining the strength of hole-doped superconductivity and the nature of competing orders. These findings establish monolayer ZrX_2 as a platform for bipolar superconductivity in a 2D electride and provide insights into flat-band engineering for high-T_c superconductors.
ER  -