First-Principles Investigation of Electron--Phonon Coupling and Intrinsic Two-Gap Superconductivity in Hexagonal BAs3 Monolayer

Abstract

Two-dimensional superconductors with multiband electronic structures provide an ideal platform for exploring anisotropic and multigap superconductivity in the reduced-dimensionality limit. Here, we investigate the structural, electronic, vibrational, and superconducting properties of a hexagonal BAs$_3$ monolayer using first-principles calculations combined with density functional perturbation theory and fully anisotropic Migdal--Eliashberg theory. The optimized structure is found to be dynamically and thermally stable, as confirmed by phonon calculations and ab initio molecular dynamics simulations. Electronic structure calculations reveal an intrinsic metallic state with multiple bands crossing the Fermi level and several disconnected Fermi-surface sheets derived primarily from hybridized B-$p$ and As-$p$ orbitals. The electron--phonon interaction is dominated by low-frequency As-derived phonon modes, yielding a total electron--phonon coupling constant of $λ=0.75$. Solving the anisotropic Eliashberg equations predicts a superconducting critical temperature of $T_c=3.4$ K. The momentum-resolved superconducting gap exhibits a pronounced two-gap character with gap magnitudes of $Δ_1=0.75$ meV and $Δ_2=0.51$ meV at $T=1$ K. The superconducting gaps remain finite over the entire Fermi surface, demonstrating a fully gapped nodeless superconducting state. Analysis of the momentum-dependent electron--phonon coupling reveals that the two-gap superconductivity originates from sheet-dependent pairing interactions associated with distinct Fermi-surface sheets. Our results establish monolayer BAs$_3$ as an intrinsic anisotropic two-gap superconductor and expand the growing family of boron-based two-dimensional superconductors.