Structuring Intuition with Theory:
Materials for Thermoelectric Energy Conversion
The thermoelectric effect is the direct conversion of a temperature gradient
in electrical power. It provides a fully solid-state solution for power generation
and is technologically attractive for compact energy recovery systems.
Conversion efficiency critically relies on the electrical and thermal transport
coefficients and the active materials must satisfy contradictory requirements that
depend on the details of the electronic structure, the anharmonic terms in the
vibrations, and the effects of chemical disorder and defects.
Although the task of predicting and tailoring specific properties is formidable,
first principles methodologies have grown in applicability to the point
where computational experiment can be used to disentangle the microscopic degrees of
freedom and distill specific design rules. In turn, these design rules
can be exploited in systematic searches for materials with the desired functional
Focusing on thermoelectric materials for automotive energy recovery systems I will
build on the synergy between theory and experiments to discuss the challenge
of increasing the efficiency of thermoelectric devices.