Anomalous superconductivity in Li/F modified two-dimensional molybdenene

Dirac materials, due to their unique physical properties, hold vast prospects in both fundamental research and practical applications. Recently, the metallic Dirac material, molybdenene, has been synthesized. However, free-standing molybdenene is found to be dynamically unstable. We propose the use of F/Li to modify its structure and stabilize it. Based on density functional theory, density functional perturbation theory, and anisotropic Migdal–Eliashberg equations, we systematically investigate the electronic structures and superconducting properties of MoF and MoLi. The results indicate that both MoF and MoLi are intrinsic superconductors, with electron–phonon coupling constants of 0.49 and 0.74, respectively. Solving the superconducting gap equation yields a superconducting transition temperature of 7.5 K for MoLi. Further analysis suggests that the coupling between the out-of-plane component of Mo's d orbital electrons and the vibrations of Mo atoms contributes significantly to the electron–phonon coupling in MoLi. Our study lays the foundation for further applications of molybdenene.