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 E ST . A favorable torsional angle of 50°–90° balances small Δ E 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 E ST < 0.1 eV and oscillator strength f > 0.1. These HTVS-derived design guidelines and candidates can guide future TADF emitter development.
Fields of Study & Subjects
Organic Light-Emitting Diodes Research
Luminescence and Fluorescent Materials
Photochemistry and Electron Transfer Studies
Publication details
- Journal / source
- Journal of Chemical Information and Modeling
- Publisher
- American Chemical Society (ACS)
- Volume
- 66
- Issue
- 7
- Pages
- 3944–3954
- Publication date
- 23 March 2026
- Language
- EN