Thermoelectric materials by design

Thermoelectric materials are attractive options for recovering energy that would otherwise be lost, based on the principle of an electrical potential being generated when there is a temperature difference across a piece of material. Enhancing the thermoelectric performance is a significant challenge however because the determining factors typically correlate with each other and are therefore difficult to tune independently. Deep understanding of electrical and thermal transport properties does make it possible, however, to design optimized material structures across multiple length scales. In particular, machine learning is a powerful tool for optimizing compositions, and the combination of calculations and experiments has accelerated the development of high performance thermoelectric materials. This collection brings together recent works published in npj Computational Materials that contribute towards the design of high performance thermoelectric materials.