▎ 摘　　要

Stacking of monolayers in a layer-by-layer fashion is a convenient way of designing multilayer van der Waals (vdW) heterostructures that provide an additional range of flexibility and efficiently integrate the advantages of individual building monolayers. On the basis of first-principles DFT computation and molecular dynamics simulations, we have systematically studied the role of the graphene/blueP/MoS2 van der Waals trilayer heterostructure for LIB applications. To check the stability of the trilayer heterostructure, the thermal and mechanical properties are calculated. The electronic structure of the pristine and lithiated heterostructure exhibits metallic behavior, indicating good electrical conductivity for the fast electron transport in the charge-discharge process. The Li adsorption energies on the heterostructure surfaces are much larger than those of the corresponding monolayers. The Li diffusion properties at various surfaces and interfaces of the graphene/blueP/MoS2 van der Waals trilayer heterostructure are very small and extremely beneficial for battery performance. Our results expose that the trilayer heterostructure has strong potential to be used as an electrical energy storage material for Li-ion batteries, displaying strong mechanical and thermal properties, high Li binding energy, short diffusion distances, and good electronic and ionic conductivity. The current study propels a new concept of the feasibility of trilayer heterostructure materials and techniques needed to implement this innovative class of heterostructure-based materials as anodes in Li-ion batteries.