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

First principles study of layered scandium disulfide for use as Li-ion and beyond-Li-ion batteries

“…LiScS 2 , NaScS 2 , and KScS 2 have all been synthesised, 37,38 and were found to have the layered a-NaFeO 2 structure with space group R% 3M. Unfortunately, theoretical investigations of this structure have been limited to monolayers, 39,40 though these have suggested high capacities of over 400 mA h g À1 with lithium intercalation. However, monolayers are significantly more difficult to synthesise compared to their bulk counterpart, and do not provide an accurate representation of the dimensions of electrodes being utilised in functional devices.…”