Potential Application of Metal Dichalcogenides Double-Layered Heterostructures as Anode Materials for Li-Ion Batteries

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• 作者：Da Wang ; Li-Min Liu ; Shi-Jin Zhao ; Zi-Yu Hu ; Hao Liu
• 刊名：Journal of Physical Chemistry C
• 出版年：2016
• 出版时间：March 10, 2016
• 年：2016
• 卷：120
• 期：9
• 页码：4779-4788
• 全文大小：732K
• ISSN：1932-7455

文摘

It is great desire to develop the high-efficient anode materials for Li batteries, which not only require the large capacity, but also the high stability and mobility. In this work, the MX₂ (M = Mo, W; X = S, Se) single-layer and double-layered heterostructures were carefully explored by the first-principles calculations. We show that the lattice-matched MoS₂/WS₂ heterostructure can effectively reduce the band gap, which leads to the enhancement of the electrical conductivity in heterostructure. Moreover, considering the relatively weak binding energy (1.4–1.8 eV) of Li on the monolayer MoX₂, the MoS₂/WS₂ and MoS₂/MoSe₂ heterostructures can improve the binding energy (to about 2.1 eV) but without affecting the high mobility of Li within the layers. Besides, although Li atoms could conveniently diffuse in both MoS₂/WS₂ and MoS₂/MoSe₂ heterostructures, they do not tend to cluster during the charge–discharge cycling. The results presented here provide valuable insights into exploring high-capacity MX₂ double-layered heterostructures for potential battery applications.