Théorique, numérique
Compared to bulk materials, low-dimensional materials, such as nanowires and thin films, offer interesting possibilities for improvement of their thermoelectric properties. Indeed, due to dimensionality, confinement, surface and interface effects, nanostructured materials exhibit the electrical and thermal transport properties which largely differ from their pristine forms. In this theoretical project, we aim to describe the coupled dynamics of hot electrons and phonons via an approach based on Density Functional Theory and on the solution of coupled Boltzmann transport equations for electrons and phonons. In the case of 1D and 2D materials, the focus of the project will be to describe main effects of reduced dimensionality on the electronic, vibrational properties, the electron-phonon scattering channels as well as the electronic and thermal transport coefficients, and identify the main changes with respect to bulk materials. The choice of materials is motivated by the potential applicability in the field of next generation energy harvesting, as well as by the ongoing collaborations with experimentalists.