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- Title
Molecular Design Approach Managing Molecular Orbital Superposition for High Efficiency without Color Shift in Thermally Activated Delayed Fluorescent Organic Light‐Emitting Diodes.
- Authors
Kim, Mounggon; Yoon, Seong‐Jun; Han, Si Hyun; Ansari, Ramin; Kieffer, John; Lee, Jun Yeob; Kim, Jinsang
- 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. Overlap to emit: The substitution of strong donors at the positions rendering a large HOMO–LUMO overlap and the addition of a weak donor constitute an effective design approach to realize TADF emitters having high efficiency.
- Subjects
QUANTUM efficiency; DELAYED fluorescence; BENZONITRILE; MOLECULAR orbitals; QUANTUM chemistry
- Publication
Chemistry - A European Journal, 2019, Vol 25, Issue 7, p1829
- ISSN
0947-6539
- Publication type
Article
- DOI
10.1002/chem.201805616