Relaxation and domain formation in incommensurate two-dimensional heterostructures
Relaxation and domain formation in incommensurate two-dimensional heterostructures
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DOI：
10.1103/physrevb.98.224102
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发表时间：
2018-12-05
影响因子：
3.7
通讯作者：
Kaxiras, Efthimios
中科院分区：
文献类型：
--
作者：
Carr, Stephen;Massatt, Daniel;Kaxiras, Efthimios
我们引入位形空间作为计算无公度二维（2D）双层膜的力学弛豫模式的自然表示。该方法可以应用到各种各样的二维材料，通过使用一个连续体模型结合层间相互作用的广义堆垛层错能。我们目前的计算结果为小角度扭曲的双层石墨烯和二硫化钼（MoS2），过渡金属二硫族化物家族的二维半导体的代表性材料。我们计算精确的弛豫MoS2即使在小的扭转角值，使我们的方法不依赖于经验原子层间耦合的潜力的事实。结果表明，通过以最小的计算成本计算松弛的位形空间方法的效率。我们还概述了一个一般的解释域形成的二维双层几乎对齐的晶格，利用真实的空间和配置空间之间的关系。位形空间方法还可以计算无公度多层体系的弛豫。
We introduce configuration space as a natural representation for calculating the mechanical relaxation patterns of incommensurate two-dimensional (2D) bilayers. The approach can be applied to a wide variety of 2D materials through the use of a continuum model in combination with a generalized stacking fault energy for interlayer interactions. We present computational results for small-angle twisted bilayer graphene and molybdenum disulfide (MoS2), a representative material of the transition-metal dichalcogenide family of 2D semiconductors. We calculate accurate relaxations for MoS2 even at small twist-angle values, enabled by the fact that our approach does not rely on empirical atomistic potentials for interlayer coupling. The results demonstrate the efficiency of the configuration space method by computing relaxations with minimal computational cost. We also outline a general explanation of domain formation in 2D bilayers with nearly aligned lattices, taking advantage of the relationship between real space and configuration space. The configuration space approach also enables calculation of relaxations in incommensurate multilayer systems.