Adsorption and migration of lithium ions on the surface of C3N under electric field.

The nitrogen-doped graphene (C₃N) had special physical and chemical properties, thus it was widely used in various fields, especially as a lithium-ion batteries (LIBs) anode material. However, the electric field was one of the important factors affecting the performance of C₃N as an anode electrode material for LIBs. Consequently, in this work, first-principal calculations were adopted to investigate the adsorption and migration properties of lithium ions on C₃N surface by electric field. Calculation results show that the C₃N monolayer exhibited a narrower band gap (0.0191 eV) and lower diffusion barrier (0.107 eV) under the application of the electric field, and the negative value of the adsorption energy increased by degrees with the increase of the electric field. Bader charge analysis and charge density difference calculations also provided forceful evidence for the ability of C₃N to adsorb lithium ions. As a result, our theoretical results demonstrated that C₃N should be a new type of anode material for LIBs. [ABSTRACT FROM AUTHOR]