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The complex nature of the emissive layers makes it difficult to gain a fundamental understanding of the host-matrix effects on the luminescence properties of the emitters. Here, we present a computational workflow to investigate the impact of molecular packing configurations on electronic transitions in emitters. This workflow provides a framework for the systematic development and application of OLED materials. The results of this study highlight the significant impact of host–emitter interactions on radiative and nonradiative recombination processes and offer guidelines to tune these interactions for advancing OLED devices.
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Hadi Abroshan, Paul Winget, Shaun Kwak, Christopher T. Brown, Mathew D. Halls, "The nature of excitons and luminescence efficiencies of OLED materials in solid-state morphologies," Proc. SPIE PC12208, Organic and Hybrid Light Emitting Materials and Devices XXVI, PC1220818 (26 September 2022); https://doi.org/10.1117/12.2633188