A Chemical Approach to the First-Principles Modeling of Novel Thermoelectric Materials

What is it about?

Competitive thermoelectric (TE) materials have a high figure of merit ZT, defined in terms of thermal and electronic transport properties which are all critically dependent on the geometry and the electronic band structure, whose detailed understanding is therefore crucial. The theoretical tools coming from physics (bands) and chemistry (bonds) might appear contradictory in describing solid state systems, especially when the relevant properties are tuned by doping, native defects, and nanostructuring. Indeed, it is possible to account for these effects either by considering the perturbations they induce on the electronic band structure, or by viewing the defect as real space local modification of the crystal atomic structure and of the bonding network.

Featured Image

Why is it important?

It summarizes some of the very first attempt in the direction of relating chemically relevant aspects, including chemical bonding, with the physical properties relevant to thermoelectricity.