ICAMS / Interdisciplinary Centre for Advanced Materials Simulation

Coupling phenomena in energy conversion materials

For the transfer of energy between the electrons and the phonons is an essential mechanism for energy convergence materials. The present project aims at development and application of methods for the calculation the electron-phonon coupling, which is a key process for a fundamental understanding of these materials.

The first goal of the present project is to develop methods for a rapid description of the electronic structure and stability of the group 14 elements. Calculation of the electron-phonon coupling will be implemented and the phonon limited electronic conductivity calculated will be calculated at the atomic scale using the Boltzmann transport equation. Focus will be put on both a fundamental understanding of well characterized heavily-doped semiconductors and pd-alloys of interest for thermoelectric applications.

┬ź back