The role of spin-orbit coupling and state-crossing topography in the non-radiative decay of Ir(III) complexes
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| Main Authors: | , , , , |
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| Format: | Preprint |
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2025
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| _version_ | 1866910996058079232 |
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| author | Soriano-Diaz, Ivan Dergachev, Ilya D. Varganov, Sergey A. Orti, Enrique Giussani, Angelo |
| author_facet | Soriano-Diaz, Ivan Dergachev, Ilya D. Varganov, Sergey A. Orti, Enrique Giussani, Angelo |
| contents | A pillar of our current understanding of the photoluminescence of Ir(III) complexes is the assumption that the population of triplet metal-centered states determines an efficient non-radiative decay to the ground state minimum. Based on that assumption, the energy separation between the emitting state and the minimum-energy crossing point of the triplet metal-centered and the ground states has been employed as a key variable for evaluating the ability of Ir(III) complexes to decay non-radiatively. We demonstrate that the strong spin-orbit coupling between the triplet metal-centered and the ground state of Ir(III) complexes, together with the sloped topography of their crossing, lead to a significant energy separation between the two states, resulting in a reduced rate of non-radiative ground state recovery. Therefore, we propose that the role of metal-centered states is defined by the tendency of the excited state population to remain trapped in the metal-centered minima. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2506_07682 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | The role of spin-orbit coupling and state-crossing topography in the non-radiative decay of Ir(III) complexes Soriano-Diaz, Ivan Dergachev, Ilya D. Varganov, Sergey A. Orti, Enrique Giussani, Angelo Chemical Physics Materials Science A pillar of our current understanding of the photoluminescence of Ir(III) complexes is the assumption that the population of triplet metal-centered states determines an efficient non-radiative decay to the ground state minimum. Based on that assumption, the energy separation between the emitting state and the minimum-energy crossing point of the triplet metal-centered and the ground states has been employed as a key variable for evaluating the ability of Ir(III) complexes to decay non-radiatively. We demonstrate that the strong spin-orbit coupling between the triplet metal-centered and the ground state of Ir(III) complexes, together with the sloped topography of their crossing, lead to a significant energy separation between the two states, resulting in a reduced rate of non-radiative ground state recovery. Therefore, we propose that the role of metal-centered states is defined by the tendency of the excited state population to remain trapped in the metal-centered minima. |
| title | The role of spin-orbit coupling and state-crossing topography in the non-radiative decay of Ir(III) complexes |
| topic | Chemical Physics Materials Science |
| url | https://arxiv.org/abs/2506.07682 |