Stacking Domains and Dislocation Networks in Marginally Twisted Bilayers of Transition Metal Dichalcogenides
Stacking Domains and Dislocation Networks in Marginally Twisted Bilayers of Transition Metal Dichalcogenides
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DOI：
10.1103/physrevlett.124.206101
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发表时间：
2020-05-20
影响因子：
8.6
通讯作者：
Fal'ko, V. I.
中科院分区：
文献类型：
--
作者：
Enaldiev, V. V.;Zolyomi, V.;Fal'ko, V. I.
我们应用多尺度建模方法来研究过渡金属二硫化物（TMD）的边缘扭曲双层中的晶格重建。为此，我们开发了MoSe2、WSe2、MoS2和WS2的层间粘附能的密度泛函理论参数化插值公式，并将其与弹性理论相结合，并将双层晶格弛豫分析为介观尺度域结构。特别关注TMD单层的反转不对称性，我们表明，对于单层晶胞具有平行（P）和反平行（AP）方向的双层，由位错网络分隔开的3R和2H堆叠域分别在扭转角θ度<θ度（P）类似于2.5度和θ度<θ度（AP）类似于1度时发展，并表明域结构如何在局部探针扫描中表现出来轻微扭曲的 P 和 AP 双层。
We apply a multiscale modeling approach to study lattice reconstruction in marginally twisted bilayers of transition metal dichalcogenides (TMD). For this, we develop density functional theory parametrized interpolation formulae for interlayer adhesion energies of MoSe2, WSe2, MoS2, and WS2, combine those with elasticity theory, and analyze the bilayer lattice relaxation into mesoscale domain structures. Paying particular attention to the inversion asymmetry of TMD monolayers, we show that 3R and 2H stacking domains, separated by a network of dislocations develop for twist angles theta degrees < theta degrees(P) similar to 2.5 degrees and theta degrees < theta degrees(AP) similar to 1 degrees for, respectively, bilayers with parallel (P) and antiparallel (AP) orientation of the monolayer unit cells and suggest how the domain structures would manifest itself in local probe scanning of marginally twisted P and AP bilayers.