Two-Dimensional Planar BGe Monolayer as an Anode Material for Sodium-Ion Batteries.

Abstract

Using first-principles swarm intelligence structure prediction computations, we explore a fully planar BGe monolayer with unique mechanical and electrical properties. Theoretical calculations reveal that a free-standing BGe monolayer has excellent stability, which is confirmed by the cohesive energy (compared to experimentally synthetic borophene and germanene monolayers), phonon modes (no imaginary frequencies appeared in the phonon spectrum), ab initio molecular dynamics (AIMD) simulations (no broken bonds and geometric reconstructions), and mechanical stability criteria. The metallic feature of the BGe monolayer can be maintained after absorbing different numbers of Na atoms, ensuring good electronic conductivity during the charge/discharge process. The calculated migration energy barrier, open-circuit voltage, and theoretical specific capacity of the BGe monolayer are much better than those of some other two-dimensional (2D) materials. These findings render the BGe monolayer a potential candidate for reversible Na-ion battery anode materials with desirable performance.