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

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.