Beginnings of Exciton Condensation in Coronene Analog of Graphene Double Layer

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 examine computationally the beginnings of exciton condensation in a double...

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Bibliographic Details
Published in:arXiv.org 2022-12
Main Authors: Sager, LeeAnn M, Schouten, Anna O, Mazziotti, David A
Format: Article
Language:English
Subjects:
Benzene
Excitons
Graphene
Heterostructures
Hydrocarbons
Interlayers
Mathematical analysis
Separation
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Summary: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 examine computationally the beginnings of exciton condensation in a double layer comprised 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 \AA. Visualization reveals interlayer excitons at the separation distance of the condensate. We determine the exciton population as a function of the twist angle between the 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 like the graphene double layer.
ISSN:2331-8422
DOI:10.48550/arxiv.2301.01625