What question did this study set out to answer?

The research aims to create design guidelines for thermally activated delayed fluorescence (TADF) emitters based on computational analysis of known molecules.

March 26, 2026

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

Key Points

The research aims to create design guidelines for thermally activated delayed fluorescence (TADF) emitters based on computational analysis of known molecules.
Analyzed 747 experimentally known TADF molecules using computational techniques.
Employed an xTB-based workflow to evaluate the impact of architecture and geometry.
Identified optimal torsional angles and their significance for photophysical properties.
D-A-D molecular architectures show the smallest ΔEST values.
Optimal torsional angles between 50°-90° balance ΔEST and spin-orbit coupling.
Identified 127 high-performance candidates with ΔEST < 0.1 eV and oscillator strength f > 0.1.

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 ΔEST. A favorable torsional angle of 50°-90° balances small ΔEST 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 ΔEST f > 0.1. These HTVS-derived design guidelines and candidates can guide future TADF emitter development.

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

Key Points

Abstract

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