C3N/BN heterostructure: A promising anode material in lithium-ion batteries

In the in-depth study of anode materials for lithium-ion batteries, C3N has become the focus of attention due to its high stiffness and good electrical conductivity. However, its limited lithium mobility restricts its practical application. In contrast, BN offers excellent thermal stability and lithium mobility but has poor conductivity. This study combines the strengths of both materials by constructing a C3N/BN heterostructure. Calculated results show the heterostructure exhibits excellent mechanical properties, with a Young's modulus of 632.0 N m−1. Moreover, the adsorption energy of Li in the C3N/BN heterostructure (0.98 eV) is greatly enhanced compared to that in monolayer C3N (0.54 eV) and BN (0.03 eV), and the capacity can reach 1276.56 mA h g−1. Due to the influence of BN, Li migration energy barrier is reduced to 0.26 eV, lower than that of monolayer C3N (0.34 eV). Besides, the heterostructure also shows favorable wettability in common electrolytes. These results highlight the C3N/BN heterostructure as a promising anode candidate for high-performance lithium-ion batteries.