▎ 摘　　要

In this work, we employed first principles density functional theory calculations to understand the structural, electronic, and Li intercalation properties of the 2D van der Waals (vdW) heterostructure consisting of single layers of graphene and silicon carbide (SiC). Our calculations show that both layers are interacting through weak vdW force, with the interlayer separation of 3.40 angstrom. It also reveals that Li atoms intercalate preferentially in between the SiC/graphene layers rather than adsorbing onto any of the layers. As lithiation proceeds, the intercalated Li atoms interact with each other, forming planar lithium clusters in between the layers, rather than stabilizing in its stable 3D isomeric form, which indicates the suppression of lithium dendrite growth in the heterostructure. The insertion of this cluster does not cause any significant structural changes in the graphene, whereas the SiC layer is slightly distorted owing to the regaining of sp(3) hybridized like Si. The Bader charge analysis and electronic structure calculations infer that most of the lithium's charge is transferred to graphene until occupying its Dirac cone, and beyond this limit, both layers equally gain the charges. The average intercalation voltage of this heterostructure is deduced to be similar to 0.54 V, demonstrating that it can be used as an anode in lithium-ion batteries.