ICT2014 Abstracts

Adaptation of thermoelectric materials to industrial applications demands to design relatively complex materials. The search and optimization of these materials requires not only to have an in depth knowledge of their thermoelectric properties but also of other physical properties such as their mechanical and thermodynamical stability often linked to the presence of structural defects.
Experimentally the study of these properties can often not be performed exhaustively and is sometimes difficult to tackle (defects).
This is where ab initio calculations can be of a precious help especially in permitting toselect better materials in silico before going to the synthesis. This is possible because ab initio studies permit to determine the adequate dopants taking into account their relative stability and the impact of the intrinsic defects on the doping levels.
We will illustrate these points starting from different materials (Mg₂Si, ZnSb, NiTiSn)
and showing a methodology that permits to obtain their mechanical and thermodynamical
properties as well as the influence of intrinsic defects on their stability and their
thermoelectric properties.