Thermoelectric materials enable conversion between thermal and electrical energy, which makes them attractive for energy harvesting applications. The key physical properties for good thermoelectric performance are high electrical conductivity, high Seebeck coefficient and low thermal conductivity. In many materials the improvement of one of these characteristics leads to a disimprovement of others, and optimization of the overall thermoelectric performance is highly challenging.

We are developing methods and codes to calculate thermoelectric transport properties of materials from first principles. They do not rely on any empirical parameters, and thus can be used to guide the optimization and discovery of new thermoelectric materials.

Few naturally occuring materials exhibit high thermoelectric efficiency. We are working on identifying the key physical mechanisms that determine their thermoelectric properties, which could open new opportunities for the design of more efficient thermoelectric materials.

We are developing new concepts to design materials with significantly improved efficiency. Our current strategy is to manipulate the key mechanisms of the best-performing materials by exploiting their inherent lattice instabilities.