Suppression of Concentration Quenching in Ortho–Substituted Thermally Activated Delayed Fluorescence Emitters

Abroshan, Hadi; Cho, Eunkyung; Coropceanu, Veaceslav; Brédas, Jean‐Luc

doi:10.1002/adts.201900185

Title: Suppression of Concentration Quenching in Ortho–Substituted Thermally Activated Delayed Fluorescence Emitters

Journal Article · 03 December 2019 · Advanced Theory and Simulations

DOI: https://doi.org/10.1002/adts.201900185 · OSTI ID:1767811

^[1]; Cho, Eunkyung ^[2];

^[2];

^[2]

Georgia Inst. of Technology, Atlanta, GA (United States); University of Arizona
Georgia Inst. of Technology, Atlanta, GA (United States)

Thermally activated delayed fluorescence (TADF) emitters are typically embedded at low concentrations in a host matrix to suppress emission quenching. However, recent studies indicate that TADF compounds such as the oBFCzTrz emitter display insignificant concentration quenching dependence. To understand the origin of this beneficial behavior, here, the morphology, dynamics, and electronic properties as well as charge transport and energy transfer in a neat film of the oBFCzTrz emitter are characterized via molecular dynamics simulations combined with density functional theory calculations. The emissive layer is found to be in a glassy state at room temperature with the twisted configurations of the emitter molecules allowing for intra-molecular donor-acceptor interactions, but disfavoring inter-molecular π–π stacking, which suppresses the formation of inter-molecular aggregate states. As a result, the electronic structure and luminescence of oBFCzTrz are not significantly altered by inter-molecular interactions. The diffusion lengths of the singlet and triplet excitons are calculated to be small enough that there occurs no substantial concentration quenching effect. Altogether, the design of new TADF emitters with structural motifs similar to that of oBFCzTrz offers potential to develop efficient OLED devices in which the emissive layers are entirely composed of TADF molecules without the need for a host component.

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Research Organization:: Georgia Inst. of Technology, Atlanta, GA (United States)

Sponsoring Organization:: USDOE; USDOE Office of Energy Efficiency and Renewable Energy (EERE)

Grant/Contract Number:: EE0008205

OSTI ID:: 1767811

Journal Information:: Advanced Theory and Simulations, Journal Name: Advanced Theory and Simulations Journal Issue: 2 Vol. 3; ISSN 2513-0390

Publisher:: WileyCopyright Statement

Country of Publication:: United States

Language:: English

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