xTB-Based High-Throughput Screening of TADF Emitters: 747-Molecule Benchmark
Abstract
We validate semiempirical sTDA-xTB and sTD-DFT-xTB methods for high-throughput screening of thermally activated delayed fluorescence (TADF) emitters using 747 experimentally characterized molecules─the largest such benchmark to date. Our framework achieves >99% computational cost reduction versus TD-DFT while maintaining strong internal consistency (Pearson r ≈ 0.82) and reasonable agreement with 312 experimental singlet–triplet gaps (MAE ≈ 0.17 eV). Large-scale analysis statistically validates key design principles: D-A-D architectures outperform other motifs, and optimal torsional angles of 50 ° –90 ° maximize TADF efficiency, while PCA confirms a low-dimensional property space. This work establishes xTB methods as cost-effective tools for accelerating TADF discovery.
Fields of Study & Subjects
Organic Light-Emitting Diodes Research
Luminescence and Fluorescent Materials
Organic Electronics and Photovoltaics
Publication details
- Journal / source
- Journal of Chemical Information and Modeling
- Publisher
- American Chemical Society (ACS)
- Volume
- 66
- Issue
- 4
- Pages
- 2230–2248
- Publication date
- 6 February 2026
- Language
- EN