Diverse Optimal Molecular Libraries for Organic Light-Emitting Diodes

J Chem Theory Comput. 2016 Apr 12;12(4):1942-52. doi: 10.1021/acs.jctc.5b00829. Epub 2016 Mar 28.

Abstract

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.

Publication types

  • Research Support, Non-U.S. Gov't