Theory prediction of PC3 monolayer as a promising anode material in potassium-ion batteries

In recent years, potassium-ion batteries(KIBs)have received a lot of attention for their high energy density and low cost. However, a suitable anode is currently lacking. In this paper, to explore potential anode materials, PC3 monolayer was predicted using first-principles. The calculation results show that the PC3 monolayer is stiff and conductive after adsorbed K atoms. The adsorbed K atoms have small migration energy of 0.09 eV which provides a good charge/discharge rate. And the KIBs with PC3 monolayer anode shows high capacity (1200 mAh g(-1)) and low open-circuit voltage (OCV) (0.11 V) offering high energy density. At a maximum capacity of 1200 mAh g(-1), the PC3 monolayer shows only small deformation and volume changes. The results predict PC3 monolayer would make a good material selection for potassium battery anodes.