Theoretical design of C3N/Borophene heterostructure as high-performance anode materials for Li-ion batteries

C3N has been widely studied as an anode material for lithium-ion batteries due to its excellent mechanical properties and high lithium storage capacity. However, the low mobility and weak adsorption capacity of Li-ion limit its further development. Coincidentally, borophene has strong Li binding strength and fast Li diffusion ability which can make up for the deficiency of C3N. Therefore, a C3N/Borophene heterostructure was constructed, which is expected to improve the deficiency of C3N. The calculated results show that C3N/Borophene is metallic and has ultra-high stiffness (Young's modulus = 757.93 N/m (01) and 543.25 N/m (10)), which can improve the electronic conductivity and deformation resistance of the anode material during battery operation. The Li adsorption capacity of C3N/Borophene (0.85 eV-2.92 eV) improved significantly for that of C3N (0.35 eV-0.53 eV). In addition, the lithium storage capacity of C3N/Borophene can reach 1086.27 mAh/g at maximum. Surprisingly, Li has a very low energy barrier (0.006 eV-0.01 eV) in the grooves of Borophene's outer surface, ensuring high Li mobility. The good electronic and ionic conductivity, excellent mechanical properties, strong Li binding ability, and high capacity demonstrate C3N/Borophene is a potential anode material for Li-ion batteries.