Diverse Optimal Molecular Libraries for Organic Light-Emitting Diodes

作者:Rupakheti, Chetan; Al-Saadon, Rachael; Zhang, Yuqi; Virshup, Aaron M.; Zhang, Peng; Yang, Weitao*; Beratan, David N.*
来源:Journal of Chemical Theory and Computation, 2016, 12(4): 1942-1952.
DOI:10.1021/acs.jctc.5b00829

摘要

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.

  • 出版日期2016-4