<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline" overflow="scroll"><mml:msub><mml:mi>M</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:mi>X</mml:mi></mml:math> Monolayers as Anode Materials for <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline" overflow="scroll"><mml:mi>Li</mml:mi></mml:math> Ion Batteries

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

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