Reconstruction of moire lattices in twisted transition metal dichalcogenide bilayers

An important step in understanding the exotic electronic, vibrational, and optical properties of the moire lattices is the inclusion of the effects of structural relaxation of the unrelaxed moire lattices. Here, we propose novel structures for twisted bilayer of transition metal dichalcogenides. For theta greater than or similar to 58.4 degrees, we show a dramatic reconstruction of the moire lattices, leading to a trimerization of the unfavorable stackings. We show that the development of curved domain walls due to the threefold symmetry of the stacking energy landscape is responsible for such lattice reconstruction. Furthermore, we show that the lattice reconstruction notably changes the electronic band structure. This includes the occurrence of flat bands near the edges of the conduction as well as valence bands, with the valence band maximum, in particular, corresponding to localized states enclosed by the trimer. We also find possibilities for other complicated, entropy stabilized, lattice reconstructed structures.

Automated summary

The paper proposes novel structures for twisted bilayers of transition metal dichalcogenides and investigates the effects of structural relaxation on the electronic band structure of the moire lattices. The study demonstrates a dramatic reconstruction of the moire lattices and trimerization phenomenon under certain conditions, highlighting the impact of curved domain walls on lattice reconstruction and the emergence of flat bands in the electronic band structure.