Electron-phonon superconductivity in monolayer and hole-doped : Role of hybridization of transition metal and hydrogen states
Phys. Rev. B 113, 184520 – Published 26 May, 2026
DOI: https://doi.org/10.1103/xqsd-2fnl
Abstract
Developing general design principles for two-dimensional (2D) high- superconductors remains a central challenge because reduced dimensionality fundamentally reshapes chemical bonding and electron-phonon interactions. Here, we identify a hybridization-based design principle for 2D hydrides, namely, strong -type hybridization between H and transition-metal states that leaves the corresponding antibonding states partially occupied at the Fermi level. Guided by this principle, we show that monolayer , consisting of an edge-sharing octahedral network, is a phonon-mediated superconductor with a predicted of 104 K. This high arises from strong coupling between the partially occupied Ni antibonding states near the Fermi level and Ni-dominated phonon modes. To demonstrate the generality of this principle, we further examine hole-doped (0.1 hole/f.u.), which also exhibits superconductivity through the same hybridization mechanism, but with a reduced of 30 K because the Cu antibonding states are more fully occupied and thus contribute less to the density of states at the Fermi level and to the electron-phonon coupling. Our results provide a feasible route to enhancing electron-phonon coupling in 2D hydrides and highlight hybridization engineering as a promising strategy for designing high- superconductors.