Missions

The research project aims to develop organic light-emitting diode (OLED) devices integrating fluorescent molecules exhibiting an excited-state intramolecular proton transfer (ESIPT) process, combined with thermally activated delayed fluorescence (TADF properties). The combination of these two concepts (TADF/ESIPT) should make it possible to prepare OLED panels of several colors, including blue and white, with optimized performances. Indeed, ESIPT is a highly scalable process that can lead to a particularly wide range of fluorescence colors. The postdoctoral fellowship is part of the French National Agency grant (TraSIPT) also involving experimental teams for the synthesis, photophysical characterization, and fabrication of OLED devices.

Activités

The objective of this postdoctoral fellowship is to rationalize and predict the structural, electronic and optical properties of these new TADF/ESIPT fluorophores. Two strategies will be explored: (1) multiple resonance (MR) emitters for blue emission and (2) sterically hindered push-pull derivatives for white emission. At the theoretical level, it will therefore be necessary to evaluate and adapt the computational protocol already in place to determine the different key values ​​of these TADF/ESIPT compounds: ground and excited state energies, singlet-triplet energy difference, spin-orbit coupling matrix elements (SOCME), absorption/emission wavelengths and vibronic spectra. Finally, the (reverse) inter-system crossing constants (k(R)ISC) will also be evaluated for the most interesting compounds. All the results will make it possible to rationalize the experimental data but also to predict the properties and guide the synthesis of new compounds.

Compétences

- A PhD thesis in theoretical or computational chemistry
- Strong expertise in quantum chemistry (DFT methods, and/or wave function), excited states, triplet state, and programming (Python)
- A strong interest in light-matter interactions and associated methodologies of quantum mechanics.
- Excellent oral and written communication skills are required in English, the project taking place in a collaborative context involving participation and scientific discussions with the supervisor and the experimenters.
- Participation in seminars and conferences.

Contexte de travail

The recruited person will join the Modeling and Spectroscopy (ModES) team of the CEISAM Laboratory of Nantes Université which is a rich environment for scientific discussions. This dynamic team currently composed of 8 permanent staff, 12 (post)doctoral students organizes weekly seminars and events. Funding is also available to travel and communicate results at conferences.