ScS_{2} Monolayer as a Potential Cathode Material for Alkali-ion Batteries and Beyond

Abstract: Sc is the lightest transition metal that could help to achieve the goal of high theoretical capacity. Hence, we here explored the performance of ScS_{2} monolayer as a cathode material for alkali-ion batteries (Li, Na, K) and other multi-valent metal-ion batteries (Mg, Al). Previous studies on ScS_{2} have focused only on the fundamental electronic and magnetic properties of the ScS_{2} monolayer, but not on its possible applications. Our first-principles calculations show that 2D ScS_{2} is able to deliver a large theoretical capacity of 491.36 mAh g^{-1} for alkali-ions and 324.29 mAh g^{-1} for Mg and Al-ions while maintaining good average open-circuit voltages. We also studied the diffusivity of these metal ions on the ScS_{2} surface which is related to the charge/discharge rate capability of batteries. Our results suggest low diffusion barriers for all metal ions except Al. Owing to these results, we, therefore, believe that the ScS_{2} monolayer can be an interesting candidate for cathode material to be used in alkali-ion batteries and beyond.