Thermopowerful guidelines | Nature Materials

Access through your institution Buy or subscribe _Phys. Rev. X_ 1, 021012 (2011) Thermoelectric materials can transform waste heat into electricity. To maximize efficiency, the ratio between

the thermopower — which is proportional to the electrical conductivity — and thermal conductivity has to be as high as possible. Granular materials have potentially good thermoelectric

properties, particularly if they are selected so that their grain boundaries reduce the propagation of heat and do not affect the motion of charges — electrons or holes. Stefano Curtarolo

and colleagues have now used high-throughput _ab initio_ calculations to estimate the thermoelectric performance of more than 2,500 granular compounds obtained by powder sintering. The basic

assumption for their calculations was that the electrons move ballistically within each grain. The calculated thermoelectric properties of all these materials — available with the paper —

suggest that the most efficient are those with a wide bandgap, high effective electron mass and a high number of atoms per primitive cell. The results will provide useful guidelines for

thermoelectric experimentalists that are otherwise mostly limited by a time- and effort-consuming trial-and-error procedure. This is a preview of subscription content, access via your

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* Learn about institutional subscriptions * Read our FAQs * Contact customer support Authors * Fabio Pulizzi View author publications You can also search for this author inPubMed Google

Scholar RIGHTS AND PERMISSIONS Reprints and permissions ABOUT THIS ARTICLE CITE THIS ARTICLE Pulizzi, F. Thermopowerful guidelines. _Nature Mater_ 11, 8 (2012).

https://doi.org/10.1038/nmat3219 Download citation * Published: 15 December 2011 * Issue Date: January 2012 * DOI: https://doi.org/10.1038/nmat3219 SHARE THIS ARTICLE Anyone you share the

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