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Interlayer angle control of the electronic mini-gaps, band splitting, and hybridization in graphene–WS2 moiré heterostructures
npj 2D Materials and Applications ( IF 9.7 ) Pub Date : 2023-06-02 , DOI: 10.1038/s41699-023-00398-w
Francisco Hidalgo , Francisco Sánchez-Ochoa , Cecilia Noguez

Understanding the electronic properties modulation in graphene/tungsten disulfide (G-WS2) at different interlayer angles is essential for promising building blocks of two-dimensional (2D) heterostructures. G-WS2 heterostructures with four different interlayer angles are studied using periodic first-principles calculations and an unfolding method to decipher the supercell crowded-band structure. Electronic mini-gaps of different sizes, band splittings, and band hybridizations are identified because of the interactions between out-of-plane orbitals from both layers. These electronic changes are modulated depending on the interlayer angle in a given energy window and space region. At the same time, the replicas emerging because of the superperiodic potential associated with moiré patterns also modify such electronic alterations, inducing new electronic repulsions or avoided crossings. Therefore, the number of mini-gaps as well as their energy values and positions are intrinsically related to the interlayer angle. Finally, it is anticipated that these results might be essential for designing the electronic properties of 2D heterostructures.



中文翻译:

石墨烯-WS2 莫尔异质结构中电子微间隙、能带分裂和杂化的层间角控制

了解石墨烯/二硫化钨 (G-WS 2 ) 在不同层间角度下的电子特性调制对于有前途的二维 (2D) 异质结构构建块至关重要。G-WS 2使用周期性第一性原理计算和展开方法来研究具有四个不同层间角的异质结构,以破译超晶胞拥挤带结构。由于两层的面外轨道之间的相互作用,可以识别出不同大小的电子微型间隙、带分裂和带杂化。这些电子变化根据给定能量窗口和空间区域中的层间角度进行调制。同时,由于与莫尔图案相关的超周期势而出现的复制品也修改了这种电子变化,引起新的电子排斥或避免交叉。因此,微型间隙的数量以及它们的能量值和位置与层间角度有着内在的关系。最后,

更新日期:2023-06-02
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