Séminaire CETHIL (présentiel - La Doua) : Multi-scale modeling of thermoelectric nanostructures

Jérôme Saint Martin
Centre de Nanosciences et de Nanotechnologies, Université Paris-Saclay, CNRS UMR 9001, 10 bd Gobert 91100 PALAISEAU, France

Résumé au format pdf

Thermoelectric generator that are able to directly recycle the wasted heat energy could power autonomous micro/nano-systems. However, optimization of thermoelectric converters based on nanostructures requires a good understanding of electronic and thermal transport at the nanoscale. The widely used macroscopic models, i.e. the Fourier heat diffusion equation and drift diffusion formalisms, are not accurate in nanostructures smaller than the charge and thermal carrier mean free path.

The presentation will detail numerical approaches that are able to consider out-of-equilibrium and quantum phenomena within a multiscale framework coupling atomistic methods (DFT, Molecular Dynamics…) and advanced heat and charge transport models based on Boltzmann and Non Equilibrium Green Function formalisms. A particular focus will be given to the interface transfer modeling which remains a major challenge.