Metallic VS2/blue phosphorene heterostructures as promising anode materials for high-performance lithium ion batteries: A first principles study

In this work, based on first principles calculations and molecular dynamics simulation, we systematically investigated the VS2/blue phosphorene (BlueP) heterostructures as potential anodes for LIBs. Our results show that both H-VS2/BlueP and T-VS2/BlueP heterostructures exhibit metallic characteristics, ensuring good electrical conductivity for the fast electron transport. The Young’s moduli (187.3 N/m for H-VS2/BlueP and 183.4 N/m for T-VS2/BlueP), mechanical flexibility (ultimate strains > 16%) and adsorption energy of VS2/BlueP heterostructures are remarkably improved in comparison with pristine BlueP. Such improved mechanical property and adsorption energy are of great significance to suppress the anode pulverization on the whole lithium intercalation–deintercalation process. Moreover, the specific capacities of VS2/BlueP heterostructures are up to 1211.34 mA h/g (multi-layer Li adsorption), which are much higher than pristine BlueP and commercial graphite anodes. In addition, diffusion barriers in the H-VS2/BlueP and T-VS2/BlueP heterostructures are 0.17, 0.16 eV, respectively, implying high mobility of Li. All these encouraging results indicate that VS2/BlueP heterostructures are promising anodes to achieve advanced LIBs.