Materials Science Theory

Our goal is to develop numerical methods in order to optimize the properties of thermoelectric materials, as well as materials for optoelectronics or photovoltaics. We are interested in the relaxation of hot carriers, electronic transport, electron-phonon coupling, thermal transport, phonon-phonon coupling, in semiconductors and in nanostructures. Our calculations are based on density functional theory and Boltzmann transport equations, we develop and implement new calculation methods.

Since 2021, our team has been part of the ANR Placho project