Accelerating Thermoelectric Materials Discovery via Dopability Predictions

Elif Ertekin, University of Illinois at Urbana-Champaign

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Elif Ertekin, Ashwathi Iyer Anantha Krishnan, Lidia Carvalho Gomes, Michael Toriyama, JIAXING QU, William Gustafson

The purpose of this general proposal is to utilize Blue Waters to carry out automated, high- throughput first-principles calculations to assess the dopability of a large class of newly discovered semiconductors of interest for their thermoelectric properties. Nowadays, the experimental realization of new thermoelectric materials is greatly accelerated through computational guidance, with first-principles calculations providing relevant materials properties such as electronic and phonon transport and thermodynamic stability.

The current bottleneck, however, is that greater than 90% of the materials identified as promising on a computer cannot be doped in the laboratory. To overcome this, we will use Blue Waters to carry out a series of dopability assessments through defect calculations on a diverse set of candidate semiconductors including Zintl compounds, sulvanites, and diamond like semiconductors. The systems simulated on Blue Waters will be incorporated into TEDesign-Lab, an online open platform for easy, searchable data exchange to enable data-driven approaches to thermoelectrics design and discovery. The work we propose would not be possible without Blue Waters, which will allow the calculation of full defect properties of a class of approximately 40 new candidate thermoelectric semiconductors.