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Diverse Optimal Molecular Libraries for Organic Light Emitting Diodes

Author:
Rupakheti, Chetan Raj   Al-Saadon, Rachael   Zhang, Yuqi   Virshup, Aaron M   Zhang, Peng   Yang, Weitao   Beratan, David N.   


Journal:
Journal of Chemical Theory and Computation


Issue Date:
2016


Abstract(summary):

Organic light-emitting diodes (OLEDs) have wide-ranging applications, from lighting to device displays. However, the repertoire of organic molecules with efficient blue emission is limited. To address this limitation, we have developed a strategy to design property-optimized, diversity-oriented libraries of structures with favorable fluorescence properties. This approach identifies novel diverse candidate organic molecules for blue emission with strong oscillator strengths and low singlet-triplet energy gaps that favor thermally activated delayed fluorescence (TADF) emission.


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