Novel thermally activated delayed fluorescence materials by high-throughput virtual screening: going beyond donor–acceptor design
作者： Alessandro Troisi , Daniele Padula , Tahereh Nematiaram , Ömer H. Omar , Ke Zhao
DOI: 10.1039/D1TC00002K
关键词:
摘要: A series of candidates thermally activated delayed fluorescence (TADF) materials, which have important applications in organic light emitting diodes devices, are identified by a high-throughput virtual screening database known molecular materials. The first step the identifies nearly 700 molecules that, X-ray geometry, sufficiently small gap between excitation energy lowest singlet and triplet states acceptable oscillator strength singlet. After geometry optimization, 125 continue to satisfy criteria for potential TADF. Furthermore, parameters excited state dynamics including reorganization energy, adiabatic spin–orbital coupling calculated sample based on optimized geometries. majority not as TADF materials could be considered promising lead compounds exploration this class. Interestingly, it is found that some novel chromophores deviate from current design rule invariably donor–acceptor architecture. We also illustrate how completely new types using results screening.
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