Discovery of Novel Iridium(III) Complex-Based Photofunctional Materials Using Excited-State Descriptors (Advanced Optical Materials 7/2025)

Abstract

Novel Iridium(III) Complex-Based Photofunctional Materials Discovery

Designing Ir(III) complex-based photofunctional materials for OLEDs and photocatalysis presents significant challenges. In article 2402317, Bin Liao, Xuebo Chen, and co-workers propose a three-step, data-driven workflow that leverages machine learning, time-dependent density functional theory (TDDFT), and complete active space perturbation theory (CASPT2) coupled with complete active space self-consistent field (CASSCF) methods. By incorporating critical excited-state descriptors, a promising uracil-based Ir(III) complex is identified from the self-constructed database.