COMPUTATIONAL DESIGN OF NEXT-GENERATION MULTIPLE-RESONANCE TADF EMITTERS FOR HIGH-COLOR-PURITY OLEDS

Abstract

Multiple-resonance thermally activated delayed fluorescence (MR-TADF) emitters are promising materials for organic light-emitting diodes (OLEDs) because they can combine narrow emission spectra with efficient exciton utilization. However, simultaneously achieving high color purity, favorable excited-state kinetics, strong radiative transitions, and long-term stability remains challenging. This article proposes an integrated computational framework for designing next-generation MR-TADF emitters through molecular architecture engineering, quantum-chemical calculations, excited-state analysis, and multi-objective optimization. The proposed workflow combines density functional theory (DFT), time-dependent DFT (TD-DFT), excited-state geometry optimization, reorganization-energy analysis, and selected higher-level electronic-structure methods. Molecular descriptors would be used to investigate the relationships among heteroatom connectivity, frontier-orbital distributions, singlet–triplet energy splitting, emission energy, oscillator strength, and structural relaxation. Additional screening would address aggregation sensitivity, environmental effects, synthetic feasibility, and computational uncertainty. Rather than selecting candidates using a single descriptor, the framework prioritizes molecules that offer a favorable balance of optical and photophysical properties. The expected outcome is a reproducible workflow for ranking candidate structures and selecting compounds for experimental validation. Since no new molecular calculations or experimental measurements are provided, the article reports a proposed methodology and expected analytical outcomes rather than completed research findings. The framework aims to improve the connection between computational molecular design, experimentally measurable photophysical properties, and high-color-purity OLED development.