Phonon-mediated synergistic coupling induced superconductivity in 2D Mn3B5: A first-principles prediction

Abstract

Two-dimensional (2D) superconductors have garnered significant attention due to their critical roles in electronics, energy applications, and advanced technologies, making the exploration of novel 2D superconducting materials a research frontier. Here, we identify a new 2D superconductor, Mn3B5, through first-principles calculations and structure-search methods. Structural characterization, cohesive energy (7.48 eV/atom), elastic constants, and phonon dispersion confirm its unique layered structure and high stability. Electronic structure analysis reveals a high density of states near the Fermi level, primarily from Mn-3d orbitals, facilitating strong electron–phonon coupling (EPC). The synergistic coupling among Mn atoms, in-plane vibrations of B atoms, and Mn-d orbitals drives the EPC (λ = 0.408), yielding a superconducting transition temperature (Tc) of 1.474 K. These results establish Mn3B5 as a phonon-mediated transition metal boride superconductor with experimental feasibility, paving the way for designing new 2D superconducting materials.