Relaxation effects in twisted bilayer molybdenum disulfide

Manipulating the interlayer twist angle is a powerful tool to tailor the properties of layered two-dimensional crystals. The twist angle has a determinant impact on these systems' atomistic structure and electronic properties. This includes the corrugation of individual layers, formation of stacking domains and other structural elements, and electronic structure changes due to the atomic reconstruction and superlattice effects. In a previous work (DOI:10.1088/2053-1583/aceb75), we studied the change of twisted bilayer (tBL) MoS₂ characteristics as a function of the twist angle, θ. We identified distinct structural regimes, each with particular structural and electronic properties. For 13°⪅θ⪅47°, the structure is well-described by a moiré regime composed of two rigidly twisted monolayers. At small twist angles (θ≤3° and 57°≤θ), a domain-soliton regime evolves, where the structure contains large triangular stacking domains, separated by a network of strain solitons and short-ranged high-energy nodes. 

The video files given in this repository show on their left side a top-view of the atomistic structure and on their right side the interlayer separation landscape of the respective area. The computational details are given in the related publication, the structure files are taken from the linked ZENODO repository. Video files are given for twist angles

• 0° to 30°,
• 0° to 60°,
• 30° to 0°,
• 30° to 60°, and
• 60° to 30°.

The video files are stored in two different bit rates, 4 Mbit/s, and 20 Mbit/s, as marked in the file names.