Dice Question Streamline Icon: https://streamlinehq.com

Out-of-plane relaxation modeling in twisted bilayer MoS2

Develop a Slater–Koster tight-binding model that correctly captures the impact of out-of-plane atomic relaxation (interlayer distance modulation) on the electronic band structure of twisted bilayer MoS2 across small twist angles.

Information Square Streamline Icon: https://streamlinehq.com

Background

DFT studies indicate that out-of-plane relaxation significantly modifies band dispersions and degeneracies in twisted bilayer MoS2, even at modest twist angles. The authors report a lack of SK-TB models that reproduce these effects.

A validated SK-TB model would enable systematic studies of large moiré cells and angle-dependent flat bands beyond the reach of direct DFT, and would aid quantitative transport and correlation analyses in twisted TMD bilayers.

References

It should be noted that, to our knowledge, there is as yet no SK-TB model that correctly simulates the effect of this out-of-plane relaxation on the electronic structure.

— Electronic structure and transport in materials with flat bands: 2D materials and quasicrystals (2506.06721 - Laissardière et al., 7 Jun 2025) in Section 2.4 (Twisted bilayer MoS2)