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Updated: Feb 2, 2026

Production and Characterization of Vacuum Deposited Organic Light Emitting Diodes
Published on: November 16, 2018
Molecular Design Approach Managing Molecular Orbital Superposition for High Efficiency without Color Shift in
Mounggon Kim1, Seong-Jun Yoon1, Si Hyun Han2
1Department of Materials Science and Engineering, University of Michigan, Ann Arbor, Michigan, 48109, USA.
Abstract:
Molecular design principles of thermally activated delayed fluorescent (TADF) emitters having a high quantum efficiency and a color tuning capability was investigated by synthesizing three TADF emitters with donors at different positions of a benzonitrile acceptor. The position rendering a large overlap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) enhances the quantum efficiency of the TADF emitter. Regarding the orbital overlap, donor attachments at 2- and 6-positions of the benzonitrile were more beneficial than 3- and 5-substitutions. Moreover, an additional attachment of a weak donor at the 4-position further increased the quantum efficiency without decreasing the emission energy. Therefore, the molecular design strategy of substituting strong donors at the positions allowing a large molecular orbital overlap and an extra weak donor is a good approach to achieve both high quantum efficiency and a slightly increased emission energy.
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