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

The development of new promising anode materials is important for further commercial applications of batteries. In this paper, the potential of nitrogen-doped PC6 (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. 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 0.27V, respectively, in the suitable Voltage range of anode materials. Compared with pristine PC6 (717.09 mA·h/g), graphene (372 mA·h/g) and many other two-dimensional (2D) (MXenes (447.8 mA·h/g) 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.&#xD.