Fig. 4: Interplay between structural deformations and energy losses/gains in MoS2/MoSe2 vdWHS at θ = 0° and 60°.
From: Relaxation effects in transition metal dichalcogenide bilayer heterostructures
Panels (a–d) and (e–h) show the results at a twist angle of 0° and 60°, respectively. Panels (a, e) illustrate the distribution of interlayer distance d and average out-of-plane displacement \({\bar{Z}}_{{\rm{tbL}}}\), as defined in Method and Fig. 10. Panels (b, f) display the distribution of the in-plane displacement vector of metal atoms in each layer, where the magnitude \(\left|{\bf{u}}\right|\) is represented by the color map, and the vector direction is indicated by the arrows. Panels (c, g) show the distribution of calculated strain energy, and panels (d, h) present the contribution of vdW energy of each constituting layer, expressed in energy per formula unit (f.u.).
