论文标题

扭曲过渡金属二甲藻元化双层中的Moiré潜力

The moiré potential in twisted transition metal dichalcogenide bilayers

论文作者

Linderälv, Christopher, Hagel, Joakim, Brem, Samuel, Malic, Ermin, Erhart, Paul

论文摘要

Moiré超晶格是新兴现象的操场,例如带状态的定位,超导性和激子的定位。这些超晶格很大,通常以零角度限制建模,这掩盖了有限扭转角的效果。在这里,通过第一原理计算,我们量化了MOS $ _2 $同性恋者中Moiré电位的扭曲角度依赖性,并从Moiré电位的组成元素中确定了贡献。此外,通过考虑零角度的极限构型,我们表明Moiré电位在过渡金属二核苷(TMDS)中相当均匀,并简要讨论了潜在移位和杂交对双层混合激素的单独影响。我们发现,TMDS中的Moiré电位既表现出静电组件和杂交成分,它们在布里渊区的不同部分相互交织并且具有不同的相对强度。 Moiré电位的静电组件是一个不同的偶极场,具有很强的旋转角度依赖性。在某些情况下,杂交组件可以解释为隧道率,但解释通常不适用于整个布里群区域。

Moiré superlattices serve as a playground for emerging phenomena, such as localization of band states, superconductivity, and localization of excitons. These superlattices are large and are often modeled in the zero angle limit, which obscures the effect of finite twist angles. Here, by means of first-principles calculations we quantify the twist-angle dependence of the moiré potential in the MoS$_2$ homobilayer and identify the contributions from the constituent elements of the moiré potential. Furthermore, by considering the zero-angle limit configurations, we show that the moiré potential is rather homogeneous across the transition metal dichalcogenides (TMDs) and briefly discuss the separate effects of potential shifts and hybridization on the bilayer hybrid excitons. We find that the moiré potential in TMDs exhibits both an electrostatic component and a hybridization component, which are intertwined and have different relative strengths in different parts of the Brillouin zone. The electrostatic component of the moiré potential is a varying dipole field, which has a strong twist angle dependence. In some cases, the hybridization component can be interpreted as a tunneling rate but the interpretation is not generally applicable over the full Brillouin zone.

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