Energy Minimization of Two Dimensional Incommensurate Heterostructures
Energy Minimization of Two Dimensional Incommensurate Heterostructures
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DOI：
10.1007/s00205-019-01444-y
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发表时间：
2020-02-01
影响因子：
2.5
通讯作者：
Massatt, Daniel
中科院分区：
文献类型：
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作者：
Cazeaux, Paul;Luskin, Mitchell;Massatt, Daniel
我们推导和分析了一种新的方法建模和计算的机械松弛的无公度的二维异质结构。我们的方法参数化的松弛模式的紧凑的本地配置空间，而不是真实的空间，从而绕过了标准的超原胞近似的需要，并给出了一个真正的非周期性原子配置。我们的模型扩展了具有相似取向或晶格间距的弱耦合双层的计算可访问状态，例如具有小相对扭曲的材料，其中出现了广泛研究的大规模莫尔图案（Kim等人，Proc Natl Acad Sci 114：3364-3369，2017; Yoo等人，在扭曲双层石墨烯中的货车van der Waals界面处的原子和电子重建，Nat Mater 18：448-453，2019）。我们的模型也使得可能的模拟没有层间经验原子势存在的多层，如那些由二硫化钼层，更一般地使得可能的模拟的松弛的多层异质结构的平面莫尔图案不存在。
We derive and analyze a novel approach for modeling and computing the mechanical relaxation of incommensurate two dimensional heterostructures. Our approach parametrizes the relaxation pattern by the compact local configuration space rather than real space, thus bypassing the need for the standard supercell approximation and giving a true aperiodic atomistic configuration. Our model extends the computationally accessible regime of weakly coupled bilayers with similar orientations or lattice spacing, for example materials with a small relative twist where the widely studied large-scale moire patterns arise (Kim et al. in Proc Natl Acad Sci 114:3364-3369, 2017; Yoo et al. in Atomic and electronic reconstruction at van der Waals interface in twisted bilayer graphene, Nat Mater 18:448-453, 2019). Our model also makes possible the simulation of multi-layers for which no interlayer empirical atomistic potential exists, such as those composed of MoS2 layers, and more generally makes possible the simulation of the relaxation of multi-layer heterostructures for which a planar moire pattern does not exist.