A high-throughput method for predicting the luminescent properties of TADF-luminescent molecules

Abstract

The invention discloses a high-throughput prediction method for the luminescent properties of TADF luminescent molecules. The method performs virtual synthesis of molecular donors, molecular acceptors, and molecular linkers that meet preset photoelectric performance conditions to obtain TADF luminescent molecules, and partially TADF Luminescent molecules are used as sample molecules, and the molecular structure of the sample molecules is converted into ECFP molecular fingerprints. The regression model based on the deep neural network is used to train the molecular characteristics and luminescent properties of the sample molecules, and the trained regression model is used to analyze all TADF luminescent molecules. The luminescent performance is predicted, and finally the preset luminescent performance threshold is selected to screen the TADF luminescent molecules, and the screened TADF luminescent molecules are used as experimental synthesis objects. The invention can greatly reduce the period and cost of designing TADF luminescent molecules.

Description

technical field [0001] The invention relates to the technical field of luminescent material design, in particular to a high-throughput prediction method for the luminescent properties of TADF luminescent molecules. Background technique [0002] Organic light-emitting diodes (OLEDs) have attracted much attention from the scientific and industrial circles due to their characteristics such as self-luminescence, low driving voltage, flexible display, and fast response. application. Organic electroluminescent materials, as the core technology of light-emitting devices, have made remarkable progress so far. The first-generation OLEDs based on fluorescent emitting materials only utilize singlet excitons to emit light, and their internal quantum efficiency (IQE) is only 25%. The second-generation OLED is based on the phosphorescent emitting material contained in the noble metal, and the singlet (25%) and triplet (75%) excitons are comprehensively utilized through the spin-orbit co...

AI Technical Summary

Problems solved by technology

However, phosphorescent emitting materials still have the following problems: (1) metals such as Ir(III), Pt(II) and Os(II) are expensive; (2) OLEDs based on phosphorescent emission suffer from efficiency roll-off at high currents (3) It is still difficult to prepare efficient and stable deep blue phosphorescent OLED (PhOLED)

This molecular design method has a long cycle, high cost, and requires a lot of human resources

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