Heat is Work, and Work is Heat: a first-principles approach to find improved thermoelectrics

Thermoelectric materials have the potential to dramatically improve the energy efficiency of many devices and industrial processes by converting waste heat into electricity. An ideal thermoelectric material has high electrical conductivity and low thermal conductivity, requirements which are often in conflict. Simulating thermoelectric properties is extremely challenging: predicting electronic properties requires first-principles material modelling, yet thermal conductivity must be modelled on long lengthscales which are beyond direct first-principles modelling.

In this talk I will introduce the fundamental physics of thermoelectrics and how they may be modelled accurately, using ab initio quantum mechanical simulations coupled with classical models. I will also show how this combination of modelling techniques is being used to explain the behaviour of current materials as well as predicting entirely new thermoelectrics, paving the way for a new generation of cheap, efficient thermoelectric devices.