Data-Driven Design Rules for TADF Emitters from a High-Throughput Screening of 747 Molecules
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arXiv
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| Format: | Preprint |
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2025
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| _version_ | 1866917392132603904 |
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| author | Njafa, Jean-Pierre Tchapet Tcheuffa, Elvira Vanelle Kameni Foumkpou, Aissatou Maghame Engo, Serge Guy Nana |
| author_facet | Njafa, Jean-Pierre Tchapet Tcheuffa, Elvira Vanelle Kameni Foumkpou, Aissatou Maghame Engo, Serge Guy Nana |
| contents | 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 $50°-90°$ balances small $ΔE_{\text{ST}}$ 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 $ΔE_{\text{ST}} < 0.1 eV$ and oscillator strength $f > 0.1$. These HTVS-derived design guidelines and candidates can guide future TADF emitter development. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2511_11606 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Data-Driven Design Rules for TADF Emitters from a High-Throughput Screening of 747 Molecules Njafa, Jean-Pierre Tchapet Tcheuffa, Elvira Vanelle Kameni Foumkpou, Aissatou Maghame Engo, Serge Guy Nana Applied Physics 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 $50°-90°$ balances small $ΔE_{\text{ST}}$ 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 $ΔE_{\text{ST}} < 0.1 eV$ and oscillator strength $f > 0.1$. These HTVS-derived design guidelines and candidates can guide future TADF emitter development. |
| title | Data-Driven Design Rules for TADF Emitters from a High-Throughput Screening of 747 Molecules |
| topic | Applied Physics |
| url | https://arxiv.org/abs/2511.11606 |