Two dimensional C₃B has attracted a lot of attentions due to its graphene-like structure. In this work, the potential of monolayer C₃B as anode material of lithium-ion battery are systematically studied through first-principles calculations. The results show that pristine C₃B has high stiffness (Young's modulus is 255.65 N/m), good binding strength of Li (−2.55~−2.66 eV), high capacity (1139.96 mA h/g) and good electronic (band gap is 0.64 eV) and ionic conductivity (diffusion barrier is 0.40 eV). It is also found that C₃B-V_C and C₃B-V_B has similar cohesive energy and formation energy. Interestingly, C₃B shows good defect-independent Li migration capability. The migration barrier of Li on defect C₃B was affected slightly by the vacancy, without the trap of Li. Moreover, the vacancy in C₃B could improve conductivity and the adsorption ability of Li without the sacrifice of migration ability of Li. These interesting properties indicate that C₃B has great potential for the application of anode material for LIBs.

二维C ₃ B 因其类石墨烯结构而备受关注。本工作通过第一性原理计算系统地研究了单层C ₃ B 作为锂离子电池负极材料的潜力。结果表明，原始C ₃ B 具有高刚度（杨氏模量为255.65 N/m）、良好的Li结合强度（-2.55~-2.66 eV）、高容量（1139.96 mA h/g）和良好的电子（带隙）为 0.64 eV）和离子电导率（扩散势垒为 0.40 eV）。还发现C ₃ B-V _C和C ₃ B-V _B具有相似的内聚能和形成能。有趣的是，C ₃B 表现出良好的与缺陷无关的锂迁移能力。_{Li在缺陷C 3} B上的迁移势垒受到空位的轻微影响，没有Li的陷阱。_{此外，C 3} B中的空位可以在不牺牲锂迁移能力的情况下提高导电性和锂的吸附能力。这些有趣的特性表明，C ₃ B 在锂离子电池负极材料的应用方面具有巨大的潜力。