Apply a TADF emitter with twist configuration for high-performance green OLEDs

Qin, Feng; Zhang, Shaoli; Yuan, Di; Niu, Jinghua; Lin, Yafei; Hua, Wanming; Wang, Jianyun; Ye, Jiandong; Gu, Shulin

doi:10.35848/1882-0786/ac77d5

Cited by 1 publication

(1 citation statement)

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“…The first one is a set of chromophores reported in Joung et al’s database . The second one is comprised of TADF molecules that have been reported in several research papers. ,,,− …”

Section: Methodsmentioning

confidence: 99%

Deep Learning-Based Chemical Similarity for Accelerated Organic Light-Emitting Diode Materials Discovery

Kim,

Lee,

Kim

et al. 2024

J. Chem. Inf. Model.

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Thermally activated delayed fluorescence (TADF) material has attracted great attention as a promising metal-free organic light-emitting diode material with a high theoretical efficiency. To accelerate the discovery of novel TADF materials, computer-aided material design strategies have been developed. However, they have clear limitations due to the accessibility of only a few computationally tractable properties. Here, we propose TADF-likeness, a quantitative score to evaluate the TADF potential of molecules based on a data-driven concept of chemical similarity to existing TADF molecules. We used a deep autoencoder to characterize the common features of existing TADF molecules with common chemical descriptors. The score was highly correlated with the four essential electronic properties of TADF molecules and had a high success rate in large-scale virtual screening of millions of molecules to identify promising candidates at almost no cost, validating its feasibility for accelerating TADF discovery. The concept of TADF-likeness can be extended to other fields of materials discovery.

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“…The first one is a set of chromophores reported in Joung et al’s database . The second one is comprised of TADF molecules that have been reported in several research papers. ,,,− …”

Section: Methodsmentioning

confidence: 99%