Grain Boundary Phases in NbFeSb Half‐Heusler Alloys: A New Avenue to Tune Transport Properties of Thermoelectric Materials

Bueno Villoro, Ruben; Zavanelli, Duncan; Jung, Chanwon; Mattlat, Dominique Alexander; Hatami Naderloo, Raana; Pérez, Nicolás; Nielsch, Kornelius; Snyder, Gerald Jeffrey; Scheu, Christina; He, Ran; Zhang, Siyuan

doi:10.1002/aenm.202204321

Grain Boundary Phases in NbFeSb Half‐Heusler Alloys: A New Avenue to Tune Transport Properties of Thermoelectric Materials

Journal Article · Wed Feb 15 00:00:00 EST 2023 · Advanced Energy Materials

DOI:https://doi.org/10.1002/aenm.202204321· OSTI ID:1926787

^[1]; ^[2]; ^[1]; Mattlat, Dominique Alexander ^[1]; Hatami Naderloo, Raana ^[3]; Pérez, Nicolás ^[3]; ^[3]; ^[2]; ^[1]; ^[3]; ^[1]

Nanoanalytics and Interfaces Max‐Planck‐Institut für Eisenforschung GmbH Max‐Planck‐Straße 1 40237 Düsseldorf Germany
Materials Science &, Engineering Northwestern University Clark Street 633 Evanston IL 60208 USA
Thermoelectric Materials and Devices IFW Dresden Helmholtzstraße 20 01069 Dresden Germany

Abstract

Many thermoelectric materials benefit from complex microstructures. Grain boundaries (GBs) in nanocrystalline thermoelectrics cause desirable reduction in the thermal conductivity by scattering phonons, but often lead to unwanted loss in the electrical conductivity by scattering charge carriers. Therefore, modifying GBs to suppress their electrical resistivity plays a pivotal role in the enhancement of thermoelectric performance, zT . In this work, different characteristics of GB phases in Ti‐doped NbFeSb half‐Heusler compounds are revealed using a combination of scanning transmission electron microscopy and atom probe tomography. The GB phases adopt a hexagonal close‐packed lattice, which is structurally distinct from the half‐Heusler grains. Enrichment of Fe is found at GBs in Nb _0.95 Ti _0.05 FeSb, but accumulation of Ti dopants at GBs in Nb _0.80 Ti _0.20 FeSb, correlating to the bad and good electrical conductivity of the respective GBs. Such resistive to conductive GB phase transition opens up new design space to decouple the intertwined electronic and phononic transport in thermoelectric materials.

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Research Organization:: SLAC National Accelerator Laboratory, Menlo Park, CA (United States)

Sponsoring Organization:: USDOE; USDOE Office of Energy Efficiency and Renewable Energy (EERE)

Grant/Contract Number:: AC02-76SF00515

OSTI ID:: 1926787

Alternate ID(s):: OSTI ID: 2423840
OSTI ID: 1926790

Journal Information:: Advanced Energy Materials, Journal Name: Advanced Energy Materials Journal Issue: 13 Vol. 13; ISSN 1614-6832

Publisher:: Wiley Blackwell (John Wiley & Sons)Copyright Statement

Country of Publication:: Germany

Language:: English

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