Two–dimensional PC3 as a promising anode material for potassium-ion batteries: First–principles calculations*

With the diversified development of the battery industry, potassium-ion batteries (PIBs) have aroused widespread interest due to their safety and high potassium reserves on earth. However, the lack of suitable anode materials limits their development and application to a certain extent. Based on first-principles calculations, we investigate the possibility of using PC 3 monolayer as the anode material for PIBs. PC 3 sheet has excellent electrical properties and meets the prerequisite of anode materials. The storage capacity of potassium is as high as 1200 mAh⋅g −1 , which is better than many other reported potassium-ion anode materials. In addition, the outstanding advantages of PC 3 sheet, such as low diffusion barrier and moderate open-circuit voltage, make it a potential anode candidate for PIBs.