C3N/blue phosphorene heterostructure as a high rate-capacity and stable anode material for lithium ion batteries: Insight from first principles calculations

[Display omitted] •The C3N/BlueP heterostructure as an anode material for Li-ion batteries combines the advantages of C3N and BlueP.•Enhanced electrical conductivity and mechanical stability are observed in the C3N/BlueP heterostructure.•The C3N/BlueP heterostructure possesses a high specific capacity of 1092 mA h/g and low diffusion barrier of 0.12 eV. Two dimensional heterostructures could not only combine each other’s advantages, but also compensate for their drawbacks. In this work, we systematically investigated the C3N/blue phosphorene (C3N/BlueP) heterostructure as an anode material for Li-ion batteries (LIBs) based on the comprehensive first principles computations. Our results show that the C3N/BlueP heterostructure possesses good structural stability and ultra-high stiffness (Yx = 417.3 N/m). The band gap of C3N/BlueP heterostructure is 0.026 eV, exhibiting good electrical conductivity for fast electron transport. Attributed to the synergistic effect, the adsorption energy of Li in the interface region of C3N/BlueP heterostructure (−2.057 to −1.898 eV) is greatly increased in comparison with pristine C3N (−0.563 eV) and BlueP (−1.852 eV). Consequently, the specific capacity is up to 1092 mA h/g, which far exceeds those of other BlueP-based heterostructures and commercial graphite (372 mA h/g). Additionally, the diffusion barrier for the C3N/BlueP heterostructure is only 0.12 eV, implying fast Li migration. Given these exceptional properties, that is, good electrical conductivity, ultra-high stiffness, high specific capacity and low diffusion barrier, it could be concluded that the C3N/BlueP heterostructure is an appealing anode material for high-performance LIBs.