Theoretical Study on MR-TADF Materials Based on CzBN
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arXiv
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| Format: | Preprint |
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2025
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| _version_ | 1866912373002993664 |
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| author | Bai, Jinpu Guo, Jingfu Matyusup, Aynur Ren, Aimin Shen, Lu |
| author_facet | Bai, Jinpu Guo, Jingfu Matyusup, Aynur Ren, Aimin Shen, Lu |
| contents | Multi-resonance thermally activated delayed fluorescence (MR-TADF) materials have garnered significant research interest owing to their remarkably narrow emission spectra with full width at half maximum (FWHM) below $40~\text{nm}$, demonstrating substantial advantages over conventional donor-acceptor (D--A) type TADF materials in spectral purity. However, conventional N--B--N resonant framework materials are fundamentally constrained by their intrinsically low reverse intersystem crossing rates ($k_{\text{RISC}} < 10^{3}~\text{s}^{-1}$), presenting a persistent challenge for achieving high-efficiency TADF. This study proposes a triple collaborative design strategy based on CzBN to break through this limitation: (1) Enhance the separation of HOMO and LUMO by $π$-conjugation expansion and reduce $ΔE_{\text{ST}}$; (2) Introduce O/S heteroatoms to control the excited state charge transfer (CT) characteristics and further reduce $ΔE_{\text{ST}}$; (3) Enhance the spin-orbit coupling (SOC) effect through the synergy of extended $π$-system and heteroatoms. Based on this, five new MR-TADF molecules were designed and studied. Among them, the $k_{\text{RISC}}$ of CzBN\_S reached $3.48 \times 10^{6}~\text{s}^{-1}$, two orders of magnitude higher than CzBN, while maintaining $ΔE_{\text{ST}} < 0.1~\text{eV}$ and FWHM at $40~\text{nm}$. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2505_08040 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Theoretical Study on MR-TADF Materials Based on CzBN Bai, Jinpu Guo, Jingfu Matyusup, Aynur Ren, Aimin Shen, Lu Materials Science Computational Physics Multi-resonance thermally activated delayed fluorescence (MR-TADF) materials have garnered significant research interest owing to their remarkably narrow emission spectra with full width at half maximum (FWHM) below $40~\text{nm}$, demonstrating substantial advantages over conventional donor-acceptor (D--A) type TADF materials in spectral purity. However, conventional N--B--N resonant framework materials are fundamentally constrained by their intrinsically low reverse intersystem crossing rates ($k_{\text{RISC}} < 10^{3}~\text{s}^{-1}$), presenting a persistent challenge for achieving high-efficiency TADF. This study proposes a triple collaborative design strategy based on CzBN to break through this limitation: (1) Enhance the separation of HOMO and LUMO by $π$-conjugation expansion and reduce $ΔE_{\text{ST}}$; (2) Introduce O/S heteroatoms to control the excited state charge transfer (CT) characteristics and further reduce $ΔE_{\text{ST}}$; (3) Enhance the spin-orbit coupling (SOC) effect through the synergy of extended $π$-system and heteroatoms. Based on this, five new MR-TADF molecules were designed and studied. Among them, the $k_{\text{RISC}}$ of CzBN\_S reached $3.48 \times 10^{6}~\text{s}^{-1}$, two orders of magnitude higher than CzBN, while maintaining $ΔE_{\text{ST}} < 0.1~\text{eV}$ and FWHM at $40~\text{nm}$. |
| title | Theoretical Study on MR-TADF Materials Based on CzBN |
| topic | Materials Science Computational Physics |
| url | https://arxiv.org/abs/2505.08040 |