High-Throughput Screening of Blue Phosphorescent OLED Host Materials Based on Uni-Mol and Energy Level Matching Score

Abstract

In practical applications, traditional methods for screening host materials for blue phosphorescent organic light-emitting diodes (PhOLEDs) are inefficient and costly. This study proposes a high-throughput screening strategy based on the Uni-Mol model and an energy level matching score formula. The strategy demonstrates excellent performance in predicting the HOMO/LUMO energy levels of indole derivative molecules, effectively reducing screening time and improving efficiency compared to traditional methods. It provides a new approach for the efficient screening of blue PhOLED host materials in the absence of experimental conditions.