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

Abstract

Abstract 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−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 PC6 (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.