Metallic MoN layer and its application as anode for lithium-ion batteries

Recently, two-dimensional (2D) metallic MoN was manufactured successfully in experiment. Its intrinsic properties remain to be explored theoretically, in depth. The intrinsic properties of a MoN monolayer are investigated by first-principles calculations. The distinct geometric properties of the outermost Mo and N surfaces are discovered. We predict an extremely high work function of 6.3 eV of the N surface, which indicates the 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 the adsorption energy of a single Li atom on an 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 an outstanding lithium-ion battery performance by 2D MoN.