Superior ionic and electronic properties of ReN2 monolayers for Na-ion battery electrodes.

Excellent monolayer electrode materials can be used to design high-performance alkali-metal-ion batteries. Here, we propose two-dimensional ReN2 monolayers as superior sodium-ion battery materials. Our total energy optimization results in a buckled tetragonal structure for the ReN2 monolayer, and our phonon spectrum and elastic moduli prove that it is dynamically and mechanically stable. Further investigations show that it is metallic and still keeps its metallic feature after the adsorption of Na or K atoms, and the adsorption of Na (or K) atoms changes the lattice parameters by 3.2% (or 3.8%) at most. Its maximum capacity reaches 751 mA h g-1 for Na-ion batteries or 250 mA h g-1 for K-ion batteries, and the diffusion barrier is only 0.027 eV for the Na atom or 0.127 eV for the K atom. The small lattice changes, high storage capacity, metallic feature, and extremely low ion diffusion barriers make the ReN2 monolayers a superior electrode material for Na-ion rechargeable batteries with ultrafast charging/discharging processes.