Modelling thermoelectric properties
In the first part of the project two sulphur systems will be selected based on the results of a high-throughput density functional investigations. The electronic transport properties of these two systems will be studied in detail. The defect physics of one system will be investigated.In the second part of the project, the thermal conductivity of clathrate nanowires will be investigated. The phonon-phonon interactions simple semiconductor structures and in silicon based clathrates will be investigated and compared to more simplified models of thermal conductivity. The results will be used to model the effect of nano-structuring clathrates on the thermal conductivity.