Theoretical Prediction of Janus MoSSe as a Potential Anode Material for Lithium-Ion Batteries

Inspired by the synthesis of Janus MoSSe and its beneficial properties, we here report for the first time the adsorption and diffusion of Li-ion on the single-layer MoSSe (SLM) and the double-layer MoSSe (DLM) using first-principle computations. The results show that much more Li-ions can be stored by the SLM and DLM due to their intrinsic dipole moment and the charge redistribution. With a suitable open circuit voltage range vs Li+/Li, the ideal theoretical capacities for the SLM and DLM are 776.5 and 452.9 mAh/g, respectively. Furthermore, the calculated density of states of the lithiated SLM and DLM indicates that they have good electrical conduction, and the smaller Li-ion/Li-vacancy migration barrier ensures fast Li-ion diffusion. Our results suggest that the SLM and DLM can be utilized as a potential anode material for high-performance Li-ion batteries.