First-principles study of C3N nanoribbons as anode materials for Li-ion batteries.

• C 3 N nanoribbons exhibits excellent mechanical properties and good electronic conductivity. • H-passivated C 3 N nanoribbons have a high Li insertion capacity of 708.60 mA h g−1. • C 3 N nanoribbons exhibits significantly enhanced Li binding strength (0.21-2.11 eV) without the sacrifice of Li mobility. The potential of C 3 N nanoribbons used as anode material for lithium-ion batteries has been systematically investigated through first-principles calculations. The results suggest that C 3 N nanoribbons have excellent mechanical properties (stiffness ranging from 286.28 to 412.69 N m−1) and good electronic conductivity (with a bandgap of 0-0.31 eV). Further studies reveal that the H-passivated C 3 N nanoribbons have high Li insertion capacity (708.60 mA h g−1) and significantly enhanced Li binding strength (0.21-2.11 eV) without the sacrifice of Li mobility. The high stiffness, superior cycle performance, good electronic conductivity, and excellent Li migration capability indicate the great potential of C 3 N nanoribbons to be an anode material. The calculated results provide the valuable insights for the development of high-performance C 3 N nanoribbons electrode materials in lithium-ion batteries. [ABSTRACT FROM AUTHOR]