MoS₂/Ti₂CT₂ (T =\nF, O) Heterostructures\nas Promising Flexible Anodes\nfor Lithium/Sodium Ion Batteries

Abstract

Flexible\nbatteries play a more and more important role with the increasing\ndemands of wearable electronics and soft robots, while searching for\nelectrode materials with high stretchability remains a great challenge.\nIn this work, we report that the heterostructures composed of MoS₂ and Ti₂CT₂ (T = F, O) monolayers are\ncompetitive and promising candidates as flexible anode materials for\nLi/Na ion batteries through first-principles calculations. Compared\nwith the related single-layer components, MoS₂/Ti₂CT₂ heterostructures show more negative Li/Na adsorption\nenergies and enhanced electrical conductivities. The theoretical capacities\n(over 430 mAh/g) are higher than that of the commercial anode material\ngraphite, and the diffusion barriers are as low as 0.57 eV for Li\nand 0.37 eV for Na. Furthermore, MoS₂/Ti₂CT₂ heterostructures can sustain large ultimate tensile strains\n(>20%) and exhibit excellent mechanical flexibility.