Enhanced performance of PC6 monolayer as Li-ion battery anode materials by nitrogen doping

Abstract The development of new promising anode materials is important for further commercial applications of batteries. In this paper, the potential of nitrogen-doped PC 6 (NCP- α and NCP- β ) monolayer materials in the development of anode materials for Li ion batteries was discussed by means of density functional theory calculations. Both NCP- α and NCP- β have excellent electronic conductivity and a high theoretical maximum storage capacity of 778.72 mA h g −1 . The diffusion barriers of Li ions on monolayer NCP- α and NCP- β are 0.33 eV and 0.32 eV, respectively. The average open circuit voltages of NCP- α and NCP- β are 0.23 V and 0.27 V, respectively, in the suitable voltage range of anode materials. Compared with pristine PC 6 (717.09 mA h g −1 ), graphene (372 mA h g −1 ) and many other two-dimensional (2D) (MXenes (447.8 mA h g −1 ) anode materials, NCP- α and NCP- β have significantly higher theoretical storage capacities, lower diffusion barrier and suitable open-circuit voltages. The calculation results show that NCP- α and NCP- β are potential candidates for high-performance LIBs anode materials.