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

TL;DR

This study computationally analyzes 747 TADF molecules to derive design rules and identify promising candidates with optimal photophysical properties for efficient emitters.

Contribution

It introduces a high-throughput screening workflow that links molecular architecture and electronic structure to TADF performance, providing new design guidelines.

Findings

D-A-D frameworks have the smallest b4est.

A torsional angle of 50b0-90b0 balances b4E_{ST} and spina0orbit coupling.

127 candidates predicted with b4E_{ST} < 0.1 eV and oscillator strength > 0.1.

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 $50{\deg}-90{\deg}$ balances small $\Delta E_{\text{ST}}$ 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 $\Delta E_{\text{ST}} < 0.1 eV$ and oscillator strength $f > 0.1$. These HTVS-derived design guidelines and candidates can guide future TADF emitter development.