Diverse Optimal Molecular Libraries for Organic Light-Emitting Diodes

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• 作者：Chetan Rupakheti ; Rachael Al-Saadon ; Yuqi Zhang ; Aaron M. Virshup ; Peng Zhang ; Weitao Yang ; David N. Beratan
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2016
• 出版时间：April 12, 2016
• 年：2016
• 卷：12
• 期：4
• 页码：1942-1952
• 全文大小：595K
• 年卷期：0
• ISSN：1549-9626

文摘

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.