First-principles study of MoSSe_graphene heterostructures as anode for Li-ion batteries

• Published in: Chemical physics 2020-01, Vol.529, p.110583, Article 110583
• Main Authors: Zhou, Sheng-Hua, Zhang, Jing, Ren, Zhen-Zhen, Gu, Jia-Fang, Ren, Yu-Rong, Huang, Shuping, Lin, Wei, Li, Yi, Zhang, Yong-Fan, Chen, Wen-Kai
• Format: Article
• Language: English
• ISSN: 0301-0104
• DOI: 10.1016/j.chemphys.2019.110583

•We model two different structures come from MoS2(1−x)Se2x which are very popular these years.•The adsorption sites are more stable after forming a heterojunction with graphene.•Energy barriers are declined obviously after forming a heterojunction with graphene.•MoSSe_graphene heterostructures show good theoretical storage and excellent stability. By using means of density functional theory calculations, we reported the heterostructure consisting of monolayer MoSSe and graphene, as a promising anode material for lithium ion batteries. We investigated the adsorption and diffusion of lithium atoms in the MoSSe and MoSSe_graphene heterostructures, and we found that the combination with graphene makes the lithium atoms’ adsorption more stable, meanwhile, the diffusion barriers on the surface are lower than that at the interface, which are comparable to the barriers on the corresponding monolayers. The maximum lithium storage capacity of the heterostructure is enhanced to 390 mAh/g. Our work made a comparison with all the typical structures of MoSSe and MoSSe_graphene, and suggests that the S side of MoSSe-2 combined with graphene and the Se side of MoSSe-2 combined with graphene are the promising materials for their higher lithium capacity and charge/discharge rates.