有机发光二极管
化学
接受者
子空间拓扑
光化学
物理
计算机科学
有机化学
凝聚态物理
人工智能
图层(电子)
作者
Changhae Andrew Kim,Troy Van Voorhis
标识
DOI:10.1021/acs.jpca.1c05104
摘要
We investigate a new strategy to enhance thermally activated delayed fluorescence (TADF) in organic light-emitting diodes (OLEDs). Given that the TADF rate of a molecule depends on its conformation, we hypothesize that there exists a conformation that maximizes the TADF rate. To test this idea, we use time-dependent density functional theory (TDDFT) to simulate the TADF rates of several TADF emitters while varying their geometries in a select subspace of internal coordinates. We find that geometric changes in this subspace can increase the TADF rate up to 3 orders of magnitude with respect to the minimum energy conformation, and the simulated TADF rate can even be brought into the submicrosecond time scales under the right conditions. Furthermore, the TADF rate enhancement can be maintained with a conformational energy that might be within the reach of modern synthetic chemistry. Analyzing the maximum TADF conformation, we extract a number of structural motifs that might provide a useful handle on the TADF rate of a donor–acceptor (DA) system. The incorporation of conformational engineering into the TADF technology could usher in a new paradigm of OLEDs.
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