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

Area of Science:

• Materials Science
• Condensed Matter Physics
• Nanotechnology

Background:

• Two-dimensional (2D) materials are a rapidly growing field of research.
• Metallic molybdenum nitride (MoN) has recently been synthesized experimentally.
• The intrinsic properties of 2D MoN require in-depth theoretical investigation.

Purpose of the Study:

• To theoretically investigate the intrinsic properties of 2D MoN.
• To explore the potential applications of 2D MoN in the semiconductor industry.
• To evaluate 2D MoN as an anode material for lithium-ion batteries.

Main Methods:

• First-principles calculations were employed to study the properties of MoN monolayer.
• Geometric properties of the Mo and N surfaces were analyzed.
• Work function, adsorption energy, and diffusion barriers were calculated.

Main Results:

• Distinct geometric properties were discovered for the outmost Mo and N surfaces.
• An exceptionally high work function of 6.3 eV was predicted for the N surface.
• Low adsorption energy (-4.04 eV) for Li atoms and small diffusion barriers (0.41 eV) were found.
• A high theoretical maximum capacity of 406 mAh∙g-1 was calculated for lithium-ion batteries.

Conclusions:

• 2D MoN possesses a high work function, indicating significant potential for semiconductor applications.
• The calculated properties suggest that 2D MoN is a promising anode material for high-performance lithium-ion batteries.