Stability and superconductivity of freestanding two-dimensional transition metal boridene: M4/3B2

Abstract: The small atomic mass of boron indicates strong electron-phonon coupling, so it may have a brilliant performance in superconductivity. Recently, a new 2D boride sheet with ordered metal vacancies and surface terminals (Mo4/3B2-x) was realized in experiments (Science 2021, 373, 801). Here, the 2D monolayer freestanding Mo4/3B2is evidenced to be thermodynamically stable. Through electronic structure, phonon spectrum and electron-phonon coupling, monolayer Mo4/3B2 is found to be an intrinsic phonon-mediated superconductor. The superconducting transition temperature (Tc) is determined to be 4.06 K by the McMillian-Allen-Dynes formula. Remarkably, the Tc of monolayer Mo4/3B2 can be increased to 6.78 K with an appropriate biaxial tensile strain (+5%). Moreover, we predict that other transition metal replacing Mo atoms is also stable and retaining the superconductivity. Such as monolayer W4/3B2 is also a superconductor with the Tc of 2.37 K. Our research results enrich the database of 2D monolayer superconductors and boron-related formed materials science.