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. 2019 Dec 6;10:5589. doi: 10.1038/s41467-019-13581-9

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© The Author(s) 2019

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.

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Fig. 4 — a Schematic illustration of the excitonic band diagram of ML and multi-layer Me-PTCDI. For ML, the lowest excited state is purely Frenkel and coherent. For bulk, the excitonic states are mixed Frenkel/CT and incoherent. b Frenkel transition density in Me-PTCDI molecule (upper left) and the spatial distribution of the lowest excited state in small cluster (lower left) and large aggregate (right) in ML. Red and blue in single molecule denote transition electrons and holes. The color scale in cluster/aggregate stands for the value of exciton wavefunction at each site. c Calculated PL spectra of ML, bi-layer and multi-layer Me-PTCDI crystals. d Simulated temperature dependence of the PL emission intensity for ML (using 10 × 10 and 20 × 20 lattice) with comparisons to three experimental data sets.