▎ 摘　　要

The first-principles calculations based on density functional theory (DFT) have been implemented to investigate the graphene/blue-phosphorus (G/BP) heterostructure as potential anode material for SIBs. The adsorption and diffusion behaviors of sodium (Na) in G/BP heterostructure and the effect of external electric field on Na adsorption have been investigated. The results indicate that G/BP heterostructure with Na adsorption is metallic due to Na incorporation, which is of benefit for electronic conductivity as anode material. The results show that the design of G/BP heterostructure is an efficient scheme to enhance the Na adsorption in G/BP without affecting the high mobility of Na in the G/BP heterostructure surface. The present work demonstrates that the external electric field can effectively modulate the adsorption of Na, and the adsorption behavior of Na is more sensitive to the external electric field when E > 0.10 V angstrom(-1) in G/BP heterostructure. The Mulliken population analysis and DOS calculations have been performed to explore the charge transfer and the interaction between Na and G/BP.