Remarkable-cycle-performanceβ-bismuthene/graphene heterostructure anode for Li-ion battery

Remarkable Li-ion battery(LIB)anode materials need to have long cycle life and fast charge/discharge rate,however they are difficult to be realized in the monolayer anode materials.The monolayerβ-Bi has the stiffness of only 33.0 N/m,thus the Bi/G heterostructure is proposed to improve the electronic and mechanical properties and to produce better LIB anode performance in this paper.The calculated results show that Bi/G heterostructure has excellent thermodynamic,dynamical and mechanical stability.The band gap is only 0.04 eV,which ensures remarkable electrical conductivity.In addition,the Bi/G heterostructure has higher stiffness(369.2 N/m)than that of monolayerβ-Bi and graphene.The diffusion barrier(E_(barrier)) of 0.32 e V and volume expansion ratio(VER)of only 4%can ensure the rapid transport of Li^(+) ions in the charge/discharge cycling process and long life of the LIB.These calculated theoretical results for describing the detail properties of Li storage and diffusion in the Bi/G heterostructure can supply adequate conclusive evidence for the prediction of remarkable properties of Bi/G heterostructure as an anode material for LIBs.