Metallic MoN Layer and its Application as Anode for Lithium-ion Batteries.

Recently, two-dimensional (2D) metallic MoN was manufactured successfully in experiment, while its intrinsic properties remain to be explored theoretically in depth. The intrinsic properties of MoN monolayer are investigated by first-principles calculations. Distinct geometric properties of the outmost Mo and N surfaces are discovered. We predict an extremely high work function of 6.3 eV of the N surface, which indicates great value of the 2D MoN for application in the semiconductor industry. We further explore the potential of 2D MoN as anode material for lithium-ion batteries. It is found that adsorption energy of the single Li atom on MoN surface can be as low as - 4.04 eV. The small diffusion barriers (0.41 eV) and high theoretical maximum capacity (406 mAh∙g-1 with the inclusion of multilayer adsorption) all imply the outstanding lithium-ion batteries performance by 2D MoN.