Fig. 1: The initial geometric configuration of MoS2/MoSe2 van der Waals heterostructures before relaxation.
From: Relaxation effects in transition metal dichalcogenide bilayer heterostructures
The top view of an unrelaxed moiré superlattice at twist angles θ of (a) 0° and (b) 60° is provided. The high-symmetry local stacking alignments are marked, and labeled in the same way as in Supplementary Fig. 11. Upon relaxation (see Fig. 4), these regions further evolve to minimize energy. The arrow denotes the diagonal direction. c The interlayer distance d and the binding energy Eb (defined in “Methods”) of six high-symmetry stackings and the relaxed MoS2/MoSe2 vdWHS at a twist angle θ = 0 (60)°. d of vdWHS is defined as the average of shortest and longest distance. vdWHS supercells are energetically favorable compared to the high-symmetry stackings and exhibit configuration-dependent interlayer distance. A 0.015% strain is applied to each constituting layer for generating these bilayer models.
