调整扭曲双层MoS2中的带隙,Physical Review B

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调整扭曲双层MoS2中的带隙
Physical Review B ( IF 3.2 ) Pub Date : 2020-12-14 , DOI: 10.1103/physrevb.102.235418
Yipei Zhang , Zhen Zhan , Francisco Guinea , Jose Ángel Silva-Guillén , Shengjun Yuan

在扭曲的双层结构的新兴世界中，可能的配置是无限的，从而可以实现丰富的电子特性。在本文中，我们着重研究了扭曲的双层过渡金属二硫化二氢（TMDC），并通过精确的紧密结合模型研究了它们的性质。我们建立了具有不同角度的结构，并发现当扭曲角足够小（小于

7 。 3^{\circ}

）。有趣的是，当松弛样品中的扭曲角从

21 。 8^{\circ}

至

0^{\circ}

。此外，当观察状态的局部密度时，我们发现由于不同位置的层之间耦合的变化，带隙沿着莫尔条纹沿局部变化。最后，我们还发现，当施加足够强的电场时，该系统可能会从半导体过渡到金属。我们的研究可以为基于TMDC的光电器件的实际工程设计提供指导。

"点击查看英文标题和摘要"

Tuning band gaps in twisted bilayerMoS2

In the emerging world of twisted bilayer structures, the possible configurations are limitless, which enables a rich landscape of electronic properties. In this paper, we focus on twisted bilayer transition metal dichalcogenides (TMDCs) and study their properties by means of an accurate tight-binding model. We build structures with different angles and find that the so-called flat bands emerge when the twist angle is sufficiently tiny (smaller than

7 . 3^{\circ}

). Interestingly, the band gap can be tuned up to 5% (107 meV) when the twist angle in the relaxed sample varies from

21 . 8^{\circ}

0^{\circ}

. Furthermore, when looking at the local density of states we find that the band gap varies locally along the moiré 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 TMDC-based optoelectronic devices.

更新日期：2020-12-14

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