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

T K Bijoy; Sooryadas Sudhakaran; Seung-Cheol Lee

doi:10.1021/acsomega.3c06559

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

ACS Omega. 2024 Feb 1;9(6):6482-6491. doi: 10.1021/acsomega.3c06559. eCollection 2024 Feb 13.

Authors

T K Bijoy¹, Sooryadas Sudhakaran², Seung-Cheol Lee^{1

3}

Affiliations

¹ Indo-Korea Science and Technology Center (IKST), Third Floor, Windsor, NCC Urban Building, New Airport Road, Yelahanka, Bengaluru 560065, India.
² Mechanical Engineering Department, National Institute of Technology Calicut, Calicut, Kerala 673601, India.
³ Electronic Materials Research Center, KIST, Seoul 136-791, South Korea.

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 WS2/graphene electrode. Ab initio molecular dynamics (AIMD) simulations of the lithiated WS2/graphene heterostructure show the system's thermal stability. Additionally, we explore the effect of heteroatom doping (boron (B) and nitrogen (N)) on the graphene layer of the heterostructure and its impact on Li-adsorption ability. The results suggest that B-doping strengthens the Li-adsorption energy. Notably, the calculated open-circuit voltage (OCV) and Li-diffusion energy barrier further support the potential of this heterostructure as a promising anode material for LIBs.