WS₂-Graphene van der Waals Heterostructure as Promising Anode Material for Lithium-Ion Batteries: A First-Principles Approach.

ABSTRACT: In this work, we report the results of density functional theory (DFT) calculations on a van der Waals (VdW) heterostructure formed by vertically stacking single-layers of tungsten disulfide and graphene (WS2/graphene) for use as an anode material in lithium-ion batteries (LIBs). The electronic properties of the heterostructure reveal that the graphene layer improves the electronic conductivity of this hybrid system. Phonon calculations demonstrate that the WS2/graphene heterostructure is dynamically stable. Charge transfer from Li to the WS2/graphene heterostructure further enhances its metallic character. Moreover, the Li binding energy in this heterostructure is higher than that of the Li metal's cohesive energy, significantly reducing the possibility of Li-dendrite formation in this WS

SUBMITTER: Bijoy TK 

PROVIDER: S-EPMC10870414 | biostudies-literature | 2024 Feb

REPOSITORIES: biostudies-literature