Data-Driven Design Guidelines for TADF Emitters from a High-Throughput Screening of 747 Molecules

Abstract

TADF emitter performance depends on both thermodynamic and kinetic factors. We analyzed 747 experimentally known TADF molecules computationally to extract quantitative design guidelines. Using a validated xTB-based workflow, we examine how architecture, geometry, and electronic structure affect the photophysical properties. Among architectures, D-A-D frameworks achieve the smallest Δ<i>E</i>_ST. A favorable torsional angle of 50°-90° balances small Δ<i>E</i>_ST with the spin-orbit coupling needed for reverse intersystem crossing. Clustering separates high-performance candidates and highlights multiresonance emitters for blue emission. From these results, we identify 127 candidates with predicted Δ<i>E</i>_ST < 0.1 eV and oscillator strength <i>f</i> > 0.1. These HTVS-derived design guidelines and candidates can guide future TADF emitter development.