Can PS and CS monolayers be used as anode materials in metal-ion batteries? An answer from first-principles study.

With the urgent need for efficient energy storage devices, significant attention has been directed to researching and developing promising anode materials for metal-ion batteries. Through density functional study, we successfully predicted the electrochemical performance of PS and CS monolayers for the first time, which could be used in alkali metal (Li, Na, and K)-ion batteries. Our study examines the energetic, dynamic, and thermal stabilities of pristine monolayers.