Strong electron-phonon coupling and multiband superconductivity in hexagonal monolayer
Phys. Rev. B 114, 094514 – Published 24 August, 2026
DOI: https://doi.org/10.1103/6sgp-th2c
Abstract
We investigate the structural, electronic, and superconducting properties of a hexagonal monolayer using first-principles calculations combined with anisotropic Migdal-Eliashberg theory. The optimized structure exhibits a stable, slightly buckled configuration, as confirmed by phonon dispersion analysis and ab initio molecular dynamics simulations. The phonon spectrum indicates high-frequency vibrational modes associated with B-P bonding. Electronic band structure calculations reveal a multiband metallic state, with states near the Fermi level predominantly derived from orbitals of both boron and phosphorus atoms, forming two distinct Fermi surface sheets. The electron-phonon coupling is relatively strong, with a total coupling constant of , dominated by low- and intermediate-frequency phonon modes. Solving the anisotropic Migdal-Eliashberg equations yields a robust superconducting transition temperature ranging from to 9.7 K for Coulomb pseudopotentials of and 0.10, respectively. The superconducting state is characterized by a nodeless but anisotropic gap structure, exhibiting two distinct gap values (approximately 2.25 and 1.74 meV at ) associated with different Fermi surface sheets. These results identify the monolayer as a strongly coupled, multiband two-dimensional superconductor and provide insight into the role of orbital hybridization in electron-phonon-mediated superconductivity in low-dimensional systems.