Description du sujet de thèse

The thesis project is part of the ANR STRAINOGRAPHE project, which aims to develop a new method for producing local, robust and reversible deformation of chemically modified graphene. The aim of this thesis is to use theoretical chemistry methods (DFTB, DFT, TD-DFT, ab initio) to provide models of molecules and their geometry on the surface that will guide synthesis experiments. The project involves the design of model graphene surfaces and the search for stable bi-grafted structures on these surfaces, as well as the calculation of IR, RAMAN and XPS spectra that will be compared with experimental spectra. The candidate will work on understanding the link between structure and macroscopic electrical resistance properties under irradiation, with particular emphasis on the photo-reversible deformation induced by the isomerisation of covalently bridged molecules. This interdisciplinary project requires close collaboration with experimental teams to correlate synthesis results and spectra measurements with computational models, with the aim of elucidating the mechanisms of strain-induced changes in electronic properties.

Contexte de travail

The thesis will be carried out at the University of Aix-Marseille, within the CTOM team of the iSm2 institute. The candidate will collaborate with teams from other Aix-Marseille institutes involved in the STRAINOGRAPHE project, in particular with the organic synthesis team to which the ANR project leader belongs. The CTOM team has its own computing cluster (600 cores) and access to a computing mesocentre (5,600 cores).
This PhD position offers a unique opportunity to work at the intersection of theoretical and experimental research, contributing to the development of innovative graphene-based materials with potential applications in optoelectronics and straintronics. The candidate will be part of a dynamic and interdisciplinary research environment, with many opportunities for professional development and collaboration.

Informations complémentaires

Required Skills:
- Master's degree in Theoretical Chemistry or Physics.
- Strong knowledge of quantum chemistry.
- Proficiency in some quantum chemistry software and programming.
- Knowledge of periodic calculation codes is a plus.