Bijoy, T. K. Sudhakaran, Sooryadas Lee, Seung-Cheol 2024-02-22T02:30:04Z 2024-02-22T02:30:04Z 2024-02-22 2024-02 https://pubs.kist.re.kr/handle/201004/149296 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. English ACS Publications WS2-Graphene van der Waals Heterostructure as Promising Anode Material for Lithium-Ion Batteries: A First-Principles Approach Article 10.1021/acsomega.3c06559 1 ACS Omega, v.9, no.6, pp.6482 - 6491 ACS Omega 9 6 6482 6491 Y scie scopus 001158999600001 2-s2.0-85184831285 Chemistry, Multidisciplinary Chemistry Article ELECTRONIC-PROPERTIES LI MOS2 WS2 PERFORMANCE NANOSHEETS DISULFIDE CRYSTAL