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

Abstract

TADF emitter performance depends on both thermodynamic and kinetic factors. We analyze 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 photophysical properties. Among architectures, D-A-D frameworks achieve the smallest \deltaest. A favorable torsional angle of $50\hat{A}°-90\hat{A}°$ balances small $\hat{I}”E_{\text{ST}}$ with the spin--orbit coupling needed for reverse intersystem crossing. Clustering separates high-performance candidates and highlights multi-resonance emitters for blue emission. From these results, we identify 127 candidates with predicted $\hat{I}”E_{\text{ST}}<0.1eV$ and oscillator strength $f>0.1$. These HTVS-derived design guidelines and candidates can guide future TADF emitter development.

46 pages, 5 figures