First Principle Study of New W2N Monolayer: a Promising Candidate for Li+ ion Batteries

We have predicted new anode material W2N monolayer for the application of Li+ ion batteries by using first principles calculation. The W2N monolayer is found to be stable energetically and dynamically as well. It is also found that W2N monolayer is metallic in both IT phase and in 2H phase. Furthermore, the calculated open circuit voltage for the Li+ adsorbed W2N monolayer is 0.88V which is suitable voltage for a commercial anode material. The calculated diffusion barrier for the Li+ ions on the surface of W2N monolayer is 0.22eV. Due to low diffusion barrier the ions will easily flow over the surface of W2N monolayer. This will boost the electronic conductivity which is the requirement of an efficient Li+ ion battery.