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{Gamma} valley transition metal dichalcogenide moire bands [Physics]
Proceedings of the National Academy of Sciences of the United States of America ( IF 11.1 ) Pub Date : 2021-03-09 , DOI: 10.1073/pnas.2021826118
Mattia Angeli 1 , Allan H MacDonald 2
Affiliation  

The valence band maxima of most group VI transition metal dichalcogenide thin films remain at the Γ point all of the way from bulk to bilayer. In this paper, we develop a continuum theory of the moiré minibands that are formed in the valence bands of Γ-valley homobilayers by a small relative twist. Our effective theory is benchmarked against large-scale ab initio electronic structure calculations that account for lattice relaxation. As a consequence of an emergent D6 symmetry, we find that low-energy Γ-valley moiré holes differ qualitatively from their K-valley counterparts addressed previously; in energetic order, the first three bands realize 1) a single-orbital model on a honeycomb lattice, 2) a two-orbital model on a honeycomb lattice, and 3) a single-orbital model on a kagome lattice.



中文翻译:

{Gamma} 谷过渡金属二硫属化物莫尔条纹 [物理]

大多数第 VI 族过渡金属二硫属化物薄膜的价带最大值从块体到双层一直保持在 Γ 点。在本文中,我们开发了一个关于通过小的相对扭曲在 Γ-valley homobilayers 的价带中形成的莫尔微带的连续统理论。我们的有效理论以解释晶格弛豫的大规模从头算电子结构计算为基准。由于突发事件D6对称性,我们发现低能量 Γ-valley moiré 孔与之前提到的 K-valley 对应物在性质上不同;按照能量顺序,前三个能带实现了 1) 蜂窝晶格上的单轨道模型,2) 蜂窝晶格上的双轨道模型,以及 3) kagome 晶格上的单轨道模型。

更新日期:2021-03-04
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