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Defect-Assisted Ultrahigh zT of TaFeSb Based Half-Heuslers
Ankit Kumar1, S S Vishak1, Prasenjit Ghosh1
1Indian Institute of Science Education and Research, Pune, India.
Small (Weinheim an Der Bergstrasse, Germany)
|May 13, 2026
Summary
Ti substitution in half-Heusler TaFeSb enhances thermoelectric performance. Controlled antisite disorder, not just carrier optimization, is key to boosting the figure of merit (zT) in these promising thermoelectric materials.
Area of Science:
- Materials Science
- Solid State Physics
- Thermoelectrics
Background:
- Half-Heusler compounds like TaFeSb show potential for p-type thermoelectric applications.
- Optimizing thermoelectric performance requires balancing electrical and thermal transport properties.
Purpose of the Study:
- To investigate the role of antisite disorder in enhancing the thermoelectric figure of merit (zT) of Ti-substituted TaFeSb.
- To explore defect engineering strategies for improving half-Heusler thermoelectrics.
Main Methods:
- Synthesis of TaFeSb samples with controlled stoichiometry to tune antisite disorder.
- Characterization of thermoelectric properties, including power factor and thermal conductivity.
- Analysis of the relationship between disorder, carrier concentration, and thermoelectric performance.
Main Results:
- Ti substitution in TaFeSb leads to a high zT of 1.55.
- Antisite disorder significantly impacts zT, with Fe deficiency enhancing the power factor and reducing thermal conductivity.
- Samples with increased antisite disorder (Fe deficiency and arc-melted) showed improved zT, reaching 1.35 and 1.55 respectively.
Conclusions:
- Antisite disorder is a crucial factor, alongside carrier optimization, for enhancing the thermoelectric figure of merit in half-Heusler materials.
- Controlled defect engineering offers a viable pathway to optimize thermoelectric performance in TaFeSb and similar compounds.
