Fig. 2. First-principles calculations for the interlayer separations and electronic structures of representative sites in an R-stacked MoS₂/WSe₂ heterostructure.

(A) Side views of the atomic models for AA, AB_Se, Br, and AB_W regions with an average lattice constant (Supplementary Materials). The calculated interlayer separations for four atomic alignments are labeled in (A). (B) A perspective view of an STM image zoomed in on a unit cell of the Moiré pattern. A height profile along the diagonal line from AA to AA [gray dashed line in (B)] is shown in (C). Energy band structure of the AA registry is displayed in (D), whereas its corresponding density of states (DOS) diagrams are shown in (E). The size of the green (red) circles represents the projected weight on the d orbitals of Mo (W), and the states are labeled in the subscript based on this project. The corrections for the strain resulting from the average lattice constant used in the calculation are labeled for the typical critical points in the DOS diagram. Results for other sites can be found in the Supplementary Materials. (B) −3.0 V, 10 pA.