2025/12/04 by Njafa, Jean-Pierre Tchapet, Kouam, Steve Cabrel Teguia, Kongo, Patrick Mvoto +1
Biochemistry, Genetics and Molecular Biology · Engineering · Materials Science · #Advanced Fluorescence Microscopy Techniques #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Luminescence and Fluorescent Materials #Materials Science (cond-mat.mtrl-sci) #Organic Light-Emitting Diodes Research
paper · doi:10.48550/arxiv.2512.06029
openalex publication_date 2025/12/04 · openalex created_date 2025/12/10 · openalex updated_date 2026/07/28
Thermally Activated Delayed Fluorescence (TADF) emitters must satisfy two competing requirements: small singlet-triplet energy gaps for thermal upconversion and sufficient spin-orbit coupling for fast reverse intersystem crossing. Predicting these properties accurately demands expensive calculations. We address this using a validated semi-empirical protocol (GFN2-xTB geometries, sTDA/sTD-DFT-xTB excited states) on 747 molecules, combined with charge-transfer descriptors from Natural Transition Orbital analysis. The hole-electron spatial overlap She emerges as a key predictor, accounting for 21% of feature importance for the triplet state alone. Our best model (Support Vector Regression) reaches MAE = 0.024 eV and R2 = 0.96 for ΔEST. Active learning reduces the data needed to reach target accuracy by approximately 25% compared to random sampling. Three application domains are explored: NIR-emitting probes for bioimaging, photocatalytic sensitizers, and fast-response materials for photodetection.