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

Abstract

The potential of C3N nanoribbons used as anode material for lithium-ion batteries has been systematically investigated through first-principles calculations. The results suggest that C3N nanoribbons have excellent mechanical properties (stiffness ranging from 286.28 to 412.69 Nm−1) and good electronic conductivity (with a bandgap of 0-0.31 eV). Further studies reveal that the H-passivated C3N nanoribbons have high Li insertion capacity (708.60 mAhg−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 C3N nanoribbons to be an anode material. The calculated results provide the valuable insights for the development of high-performance C3N nanoribbons electrode materials in lithium-ion batteries.