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Moiré patterns of twisted bilayer antimonene and their structural and electronic transition
Nanoscale ( IF 5.8 ) Pub Date : 2021-07-05 , DOI: 10.1039/d1nr02843j Qi An 1 , Oussama Moutanabbir , Hong Guo
Nanoscale ( IF 5.8 ) Pub Date : 2021-07-05 , DOI: 10.1039/d1nr02843j Qi An 1 , Oussama Moutanabbir , Hong Guo
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Interlayer twisting in two-dimensional (2D) van der Waals (vdW) heterostructures often leads to a periodic moiré pattern which is a superlattice structure on top of the original atomic lattice of the 2D layers. The formation of a moiré superlattice can be accompanied by a significant structural reconstruction and ultra-flat electronic bands. The moiré superlattice is typically built with a tunable scale by controlling the rotation angle θ between the individual 2D layers. In this paper, we report the structural reconstruction and electronic transition in moiré patterns of twisted bilayer antimonene, based on Kohn–Sham density functional theory calculations. Starting from rigid moiré structures, the atomic relaxation leads to an array of high-symmetry stacking domains with soliton boundaries through a vortex-like reconstruction. For twist angle θ ≤ 6.01°, the impact of the structural reconstruction on the electronic bands becomes very significant, in the appearance of flat bands at the valence band edge, and no magic angle is required for the flat bands to appear in the 2D Sb moiré patterns. Both inhomogeneous interlayer hybridization and local strain are found to be responsible for the formation of these flat electronic bands.
中文翻译：
扭曲双层锑烯的莫尔图案及其结构和电子跃迁
二维 (2D) 范德华 (vdW) 异质结构中的层间扭曲通常会导致周期性莫尔图案，这是二维层原始原子晶格顶部的超晶格结构。莫尔超晶格的形成可以伴随着显着的结构重建和超平坦的电子带。莫尔超晶格通常通过控制旋转角θ来构建可调比例在各个 2D 层之间。在本文中，我们报告了基于 Kohn-Sham 密度泛函理论计算的扭曲双层锑烯莫尔条纹的结构重建和电子跃迁。从刚性莫尔结构开始，原子弛豫通过类似涡旋的重建导致一系列具有孤子边界的高对称堆叠域。对于扭曲角θ ≤ 6.01°，结构重构对电子能带的影响变得非常显着，在价带边缘出现平带，而平带出现在 2D Sb 中不需要魔角莫尔图案。发现不均匀的层间杂交和局部应变都是形成这些平坦电子带的原因。
更新日期：2021-07-29
中文翻译：
扭曲双层锑烯的莫尔图案及其结构和电子跃迁
二维 (2D) 范德华 (vdW) 异质结构中的层间扭曲通常会导致周期性莫尔图案，这是二维层原始原子晶格顶部的超晶格结构。莫尔超晶格的形成可以伴随着显着的结构重建和超平坦的电子带。莫尔超晶格通常通过控制旋转角θ来构建可调比例在各个 2D 层之间。在本文中，我们报告了基于 Kohn-Sham 密度泛函理论计算的扭曲双层锑烯莫尔条纹的结构重建和电子跃迁。从刚性莫尔结构开始，原子弛豫通过类似涡旋的重建导致一系列具有孤子边界的高对称堆叠域。对于扭曲角θ ≤ 6.01°，结构重构对电子能带的影响变得非常显着，在价带边缘出现平带，而平带出现在 2D Sb 中不需要魔角莫尔图案。发现不均匀的层间杂交和局部应变都是形成这些平坦电子带的原因。
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