Nanograined Half‐Heusler Semiconductors as Advanced Thermoelectrics: An Ab Initio High‐Throughput Statistical Study

By Jesús Carrete, Natalio Mingo, Shidong Wang, Stefano Curtarolo. 2014

138 citations recorded by the source corpus.

Nanostructuring has spurred a revival in the field of direct thermoelectric energy conversion. Nanograined materials can now be synthesized with higher figures of merit (ZT) than the bulk counterparts. This leads to increased conversion efficiencies. Despite considerable effort in optimizing the known and discovering the unknown, technology still relies upon a few limited solutions. Here ab initio modeling of ZT is performed for 75 nanograined compounds—the result of accurate distillation with electronic and thermodynamic filtering techniques from the 79 057 half‐Heusler entries available in the AFLOWLIB.org repository. For many of the compounds, the ZTs are markedly above those attainable with nanograined IV and III‐V semiconductors. About 15% of them may even outperform ZT ≈ 2 at high temperatures. This analysis elucidates the origin of the advantageous thermoelectric properties found within this broad material class. Machine learning techniques are used to unveil simple rules determining if a nanograined half‐Heusler compound is likely to be a good thermoelectric given its chemical composition.

Subfields: Electronic, Optical and Magnetic Materials, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/62f60594b4f6e684bf1d6395a88acfd3a62c4642

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In Electronic, Optical and Magnetic Materials

In Materials Chemistry

Citations in the corpus

Reformulation of DFT + U as a pseudohybrid hubbard density functional for accelerated materials discovery (2015, background): “Higher-order levels of theory exist that are able to predict, with great accuracy, the energy gaps (the GW approximation [12] and dynamical mean-field theory [13–15], among others), but they are computationally expensive and unsuitable for extensive high-throughput materials characterization [16,17]”
On the tuning of electrical and thermal transport in thermoelectrics: an integrated theory–experiment perspective (2016, result): “These results, combined with the electrical transport calculations, result to the ZT evaluations, with about 15 % of these compounds may have ZT42 at high temperatures.(191) In general, current high throughput studies are still in their infancy and offer only limited accuracy.”