Enhanced performance of PC6monolayer 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-αand NCP-ß) monolayer materials in the development of anode materials for Li ion batteries was discussed by means of density functional theory calculations. Both NCP-αand NCP-ßhave 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-αand NCP-ßare 0.33 eV and 0.32 eV, respectively. The average open circuit voltages of NCP-αand NCP-ßare 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-αand NCP-ßhave significantly higher theoretical storage capacities, lower diffusion barrier and suitable open-circuit voltages. The calculation results show that NCP-αand NCP-ßare potential candidates for high-performance LIBs anode materials.