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Layered Tetragonal Zinc Chalcogenides for Energy-Related Applications: from Photocatalysts for Water Splitting to Electrode Materials for Li-Ion Batteries

Abstract

Two-dimensional (2D) materials with tunable direct bandgaps are attractive for energy-related applications such as visible-light optical devices and electrode materials in metal-ion batteries. Here we perform first-principles calculations to investigate structural, electrical, optical, and electrochemical properties of 2D tetragonal (t-) ZnX (X=S, Se) with layered structures and we also explore their applications in photocatalysts and Li-ion batteries. We find that t-ZnX layers prefer the AA stacking pattern when forming multi-layer (ML) structures. We also show that t-ZnX MLs and 3D bulks are all stable according to phonon calculations and ab initio molecular dynamics (MD) simulations. The band edge positions of these layered materials can be tuned by modifying the number of layers to transform them into being more suitable for photocatalysts. We further show that the t-ZnX layered structures, in particular single-layer (SL) t-ZnS, are promising electrode materials for Li-ion batteries exhibiting a strong adsorption of Li atoms without reducing the Li mobility. Finally, we find that the most favorable adsorption configuration of Li atoms on t-ZnX SL strongly depends on the Li concentration, which could potentially be used as an indicator during the charging and discharging processes. It is worth pointing out that the almost barrierless feature of Li diffusion on t-ZnS SLs at the initial stage makes t-ZnS SL a good candidate for a fast-charging device. Our work opens a promising avenue for the modulation of novel t-ZnX layered structures for a wealth of potential applications in energy conversion and storage.

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Publication details

The article was received on 15 Jun 2017, accepted on 02 Oct 2017 and first published on 04 Oct 2017


Article type: Paper
DOI: 10.1039/C7NR04289B
Citation: Nanoscale, 2017, Accepted Manuscript
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    Layered Tetragonal Zinc Chalcogenides for Energy-Related Applications: from Photocatalysts for Water Splitting to Electrode Materials for Li-Ion Batteries

    J. Zhou and H. Zhuang, Nanoscale, 2017, Accepted Manuscript , DOI: 10.1039/C7NR04289B

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