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 N m−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 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 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.

中文翻译：

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C3N纳米带作为锂离子电池负极材料的第一性原理研究

摘要 通过第一性原理计算系统地研究了 C3N 纳米带用作锂离子电池负极材料的潜力。结果表明，C3N 纳米带具有优异的机械性能（刚度范围为 286.28 至 412.69 N m-1）和良好的电子导电性（带隙为 0-0.31 eV）。进一步的研究表明，H 钝化的 C3N 纳米带具有较高的锂嵌入容量（708.60 mA h g-1），并且在不牺牲锂迁移率的情况下显着增强了锂结合强度（0.21-2.11 eV）。高刚度、优异的循环性能、良好的电子导电性和优异的锂迁移能力表明 C3N 纳米带作为负极材料的巨大潜力。