Strong interlayer coupling in phosphorene/graphene van der Waals heterostructure： A first-principles investigation  

作　　者：Xue-Rong Hu Ji-Ming Zheng Zhao-Yu Ren 

机构地区：[1]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

出　　处：《Frontiers of physics》2018年第2期167-174,共8页物理学前沿（英文版）

基　　金：Thanks to Professor Zhipei Sun （Aalto University, Finland） for valuable discussions. This work was supported by the International Cooperative Program （Grant No. 2014DFR10780）, the National Natural Science Foundation of China （Grant No. 61275105）, tile Natural Science Foundation of Shaanxi Province （Grant No. 2014JM2-1008）, and the State Key Laboratory of Transient Optics and Photonic Technology 2015 An- nual Open Fund （Grant No. SKLST200915）.

摘　　要：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.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.

关 键 词：strong coupling vdW heterostructure DFT calculations tight-binding Hamiltonian model 

分 类 号：O157.5[理学—数学] U272.033.1[理学—基础数学]