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 PC3 monolayer as the anode material for PIBs. PC3 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 PC3 sheet, such as low diffusion barrier and moderate open-circuit voltage, make it a potential anode candidate for PIBs.