Tuning band gaps in twisted bilayer MoS${}_2$

Abstract

In the emerging world of twisted bilayer structures, the possible configurations are limitless, which enables for a rich landscape of electronic properties. In this paper, we focus on twisted bilayer transition metal dichalcogenides (TMDCs) and study its properties by means of an accurate tight-binding model. We build structures with different angles and find that the so-called flatbands emerge when the twist angle is sufficiently small (around 7.3${}^{\circ }$). Interestingly, the band gap can be tuned up to a 2.2\% (51 meV) when the twist angle in the relaxed sample varies from 21.8${}^{\circ }$ to 0.8${}^{\circ }$. Furthermore, when looking at local density of states we find that the band gap varies locally along the moirè pattern due to the change in the coupling between layers at different sites. Finally, we also find that the system can suffer a transition from a semiconductor to a metal when a sufficiently strong electric field is applied. Our study can serve as a guide for the practical engineering of the TMDCs based optoelectronic devices.

arXiv comment8 pages and 8 figures

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