M2X Monolayers as Anode Materials for Li Ion Batteries

• DOI: 10.1103/physrevapplied.15.034025
• Publication Date: 2021-03-09T16:56:51Z
• Authors: Abdus Samad; Udo Schwingenschlögl
• Keywords: Realization (probability)

Electrochemically efficient electrode materials are required for clean energy storage in $\mathrm{Li}$ ion batteries. We predict two-dimensional hexagonal metal nitrides, borides, and phosphides (${\mathrm{Sc}}_{2}\mathrm{B}$, ${\mathrm{Sc}}_{2}\mathrm{N}$, ${\mathrm{Y}}_{2}\mathrm{B}$, ${\mathrm{Y}}_{2}\mathrm{N}$, ${\mathrm{Y}}_{2}\mathrm{P}$) evaluate the feasibility of experimental realization. The combine excellent metallicity, as electrodes, with binding energies providing high capacity a low average open-circuit voltage. In contrast to silicene, borophene, ${\mathrm{Sn}\mathrm{S}}_{2}$, we observe negligible structural distortions during adsorption extraction, which results reversibility long cycle life. Superionic diffusion enables fast charge or discharge next-generation