Electronic level modelling of graphene-borophene lateral heterostructures as anodes in Li-ion batteries

Graphene/C2N lateral heterostructures as promising anode materials for lithium-ion batteries

“…As the amount exceeds 5 atoms, the voltage becomes smaller than 1.5 V. The overall average voltage is 0.758 V, which is lower than 1.49-1.62 V in VS 2 /MXene heterostructures, 39 and higher than 0.52 V in graphene-borophene lateral heterostructures. 23 Moreover, this average voltage is in the moderate range for application in anode materials where a suitable operating voltage is lower than 1.5 V. Notably, a high capacity of 1068 mA h g À1 can be obtained in the (5,26) G/C 2 N-LH. However, it is unsuitable as a potential anode material when the OCV exceeds 1.5 V. Li atoms that are adsorbed within this range (41.5 V) are difficult to desorb from the anode material and have little practical contribution to the performances of the battery.…”

“…In recent years, heterostructures formed between graphene and other 2D nanostructures have attracted significant attention as potential anode materials for LIBs. [23][24][25][26][27][28] These heterostructures have the ability to synergistically combine the advantages of each component. Graphene/SnS 2 27 and graphene/C 3 N 4 29 exhibit high theoretical capacity and low diffusion barriers.…”

“…Additionally, the lateral heterostructures offer large tunability of band offsets and their electronic properties can be easily modified through different interfaces, 32,33 showing great potential as anode materials for LIBs. 23 In this study, we employ first-principles calculations to propose promising anode materials of graphene/C 2 N lateral heterostructures (G/C 2 N-LHs) for LIBs, and hope that these heterostructures could synergistically exhibit the advantages of both graphene and the C 2 N monolayer. The structural stabilities of G/C 2 N-LHs are examined by using ab initio molecular dynamics (AIMD) simulations.…”

“…Additionally, the lateral heterostructures offer large tunability of band offsets and their electronic properties can be easily modified through different interfaces, 32,33 showing great potential as anode materials for LIBs. 23…”