Theoretical prediction of germanium selenium nanosheet as a potential anode material for high-performance alkali-metal based battery

Zhang, W.X.; He, W.H.; Li, T.T.; Zhao, Jiabao; He, Chi

doi:10.1016/j.jssc.2019.05.028

Cited by 7 publications

(2 citation statements)

References 59 publications

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“…15 Two-dimensional (2D) materials have attracted great attention as potential anode materials for their unique morphology. Many 2D materials, including borophenes 16−18 and germanene, 19,20 Here, on the basis of theoretical structure prediction and density functional theory (DFT) calculations, we report the exploration of free-standing 2D binary B−Ge compositions. As expected, a novel stable 2D B−Ge hybrid compound, BGe monolayer, is identified.…”

Section: Introductionmentioning

confidence: 99%

“…Two-dimensional (2D) materials have attracted great attention as potential anode materials for their unique morphology. Many 2D materials, including borophenes − and germanene, , are proposed to be suitable for LIBs and NIBs. In this research, we investigate whether B and Ge can form stable 2D compounds with properly enhanced NIB anode properties.…”

Section: Introductionmentioning

confidence: 99%

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

Shao

Duan

Zeng

et al. 2021

ACS Appl. Mater. Interfaces

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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.

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Section: Introductionmentioning

confidence: 99%