M2X Monolayers as Anode Materials for Li Ion Batteries

Abstract

Electrochemically efficient electrode materials are required for clean energy storage in Li ion batteries. We predict two-dimensional hexagonal metal nitrides, borides, and phosphides (Sc 2 B, Sc 2 N, Y 2 B, Y 2 N, and Y 2 P) and evaluate the feasibility of experimental realization. The materials combine excellent metallicity, as required for electrodes, with Li binding energies providing high storage capacity and a low average open-circuit voltage. In contrast to two-dimensional silicene, borophene, and SnS 2…