An important step in understanding the exotic electronic, vibrational, and optical properties of the moiré lattices is the inclusion of the effects of structural relaxation of the unrelaxed moiré lattices. Here, we propose novel structures for twisted bilayer of transition metal dichalcogenides. For $\theta \gtrsim 58.4^{\circ }$, we show a dramatic reconstruction of the moiré 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.

中文翻译：

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扭曲的过渡金属二卤二硅化物双层中的莫尔网格重构

理解莫尔网格的奇异电子，振动和光学特性的重要步骤是包含未松弛莫尔网格的结构弛豫效应。在这里，我们提出了新型的过渡金属二卤化双螺旋双分子层结构。为了$\theta \gtrsim 58。4^{\circ }$，我们显示了莫尔条纹的戏剧性重构，从而导致了不利堆积的三聚化。我们表明，由于堆叠能量景观的三重对称性而导致的弯曲畴壁的发展是这种晶格重构的原因。此外，我们表明，晶格重构显着改变了电子能带结构。这包括在传导的边缘附近以及在价带附近出现平坦带，其中价带最大，特别是对应于三聚体所包围的局部状态。我们还发现了其他复杂的，熵稳定的，晶格重构的结构的可能性。