Beginnings of exciton condensation in coronene analog of graphene double layer
Beginnings of exciton condensation in coronene analog of graphene double layer
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DOI：
10.1063/5.0084564
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发表时间：
2022-04-21
影响因子：
4.4
通讯作者：
Mazziotti, David A.
中科院分区：
文献类型：
--
作者：
Sager, LeeAnn M.;Schouten, Anna O.;Mazziotti, David A.
激子凝聚是激子到单个量子态的玻色-爱因斯坦凝聚，最近已经在包括石墨烯和货车德瓦尔斯异质结构的双层的低维材料中实现。在这里，我们计算检查激子凝聚的开始在一个由晕苯，七个苯环补丁的石墨烯组成的双层。作为层间分离的函数，我们计算了单个相干量子态中的激子布居，表明在2埃附近的距离处，布居峰值约为1.8。可视化显示在冷凝物的分离距离处的层间激子。我们确定的激子人口作为两个晕苯层之间的扭曲角的函数，以揭示幻角在那里的凝聚峰。与以前最近的计算显示一些激子凝聚在并六苯双层和苯堆，本双电子约化密度矩阵计算与晕苯提供计算证据的能力，实现激子凝聚在分子尺度的类似物的扩展系统，如石墨烯双层。
Exciton condensation, a Bose-Einstein condensation of excitons into a single quantum state, has recently been achieved in low-dimensional materials including twin layers of graphene and van der Waals heterostructures. Here, we computationally examine the beginnings of exciton condensation in a double layer composed of coronene, a seven-benzene-ring patch of graphene. As a function of interlayer separation, we compute the exciton population in a single coherent quantum state, showing that the population peaks around 1.8 at distances near 2 angstrom. Visualization reveals interlayer excitons at the separation distance of the condensate. We determine the exciton population as a function of the twist angle between two coronene layers to reveal the magic angles at which the condensation peaks. As with previous recent calculations showing some exciton condensation in hexacene double layers and benzene stacks, the present two-electron reduced-density-matrix calculations with coronene provide computational evidence for the ability to realize exciton condensation in molecular-scale analogs of extended systems such as the graphene double layer.