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    Strong electron-phonon coupling and multiband superconductivity in hexagonal monolayer BP3

    Jakkapat Seeyangnok* and Udomsilp Pinsook†

    • *Contact author: jakkapatjtp@gmail.com
    • †Contact author: Udomsilp.P@Chula.ac.th

    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 BP3 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 pz 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 λ=1.59, dominated by low- and intermediate-frequency phonon modes. Solving the anisotropic Migdal-Eliashberg equations yields a robust superconducting transition temperature ranging from Tc=9.0 to 9.7 K for Coulomb pseudopotentials of μ*=0.13 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 μ*=0.10) associated with different Fermi surface sheets. These results identify the BP3 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.

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