Strong interlayer coupling in phosphorene/graphene van der Waals heterostructure: A first-principles investigation
Xue-Rong Hu, Ji-Ming Zheng(), Zhao-Yu Ren()
Institute of Photonics & Photo-technology, National Key Laboratory of Photoelectric Technology and Functional Materials (Culture Base), National Photoelectric Technology and Functional Materials & Application of Science and Technology International Cooperation Base, Northwest University, Xi’an 710069, China
Based on first-principles calculations within the framework of density functional theory, we study the electronic properties of phosphorene/graphene heterostructures. Band gaps with different sizes are observed in the heterostructure, and charges transfer from graphene to phosphorene, causing the Fermi level of the heterostructure to shift downward with respect to the Dirac point of graphene. Significantly, strong coupling between two layers is discovered in the band spectrum even though it has a van der Waals heterostructure. A tight-binding Hamiltonian model is used to reveal that the resonance of the Bloch states between the phosphorene and graphene layers in certain K points combines with the symmetry matching between band states, which explains the reason for the strong coupling in such heterostructures. This work may enhance the understanding of interlayer interaction and composition mechanisms in van der Waals heterostructures consisting of two-dimensional layered nanomaterials, and may indicate potential reference information for nanoelectronic and optoelectronic applications.
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