Issue 9, 2021

Electronic transport descriptors for the rapid screening of thermoelectric materials

Abstract

The discovery of novel materials for thermoelectric energy conversion has potential to be accelerated by data-driven screening combined with high-throughput calculations. One way to increase the efficacy of successfully choosing a candidate material is through its evaluation using transport descriptors. Using a data-driven screening, we selected 12 potential candidates in the trigonal ABX2 family, followed by charge transport property simulations from first principles. The results suggest that carrier scattering processes in these materials are dominated by ionised impurities and polar optical phonons, contrary to the oft-assumed acoustic-phonon-dominated scattering. Using these data, we further derive ground-state transport descriptors for the carrier mobility and the thermoelectric powerfactor. In addition to low carrier mass, high dielectric constant was found to be an important factor towards high carrier mobility. A quadratic correlation between dielectric constant and transport performance was established and further validated with literature. Looking ahead, dielectric constant can potentially be exploited as an independent criterion towards improved thermoelectric performance. Combined with calculations of thermal conductivity including Peierls and inter-branch coherent contributions, we conclude that the trigonal ABX2 family has potential as high performance thermoelectrics in the intermediate temperature range for low grade waste heat harvesting.

Graphical abstract: Electronic transport descriptors for the rapid screening of thermoelectric materials

Supplementary files

Article information

Article type
Communication
Submitted
10 ሜይ 2021
Accepted
08 ጁን 2021
First published
08 ጁን 2021

Mater. Horiz., 2021,8, 2463-2474

Author version available

Electronic transport descriptors for the rapid screening of thermoelectric materials

T. Deng, J. Recatala-Gomez, M. Ohnishi, D. V. M. Repaka, P. Kumar, A. Suwardi, A. Abutaha, I. Nandhakumar, K. Biswas, M. B. Sullivan, G. Wu, J. Shiomi, S. Yang and K. Hippalgaonkar, Mater. Horiz., 2021, 8, 2463 DOI: 10.1039/D1MH00751C

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