Vacancy defect control of colossal thermopower in FeSb2

Du, Qianheng; Wu, Lijun; Cao, Huibo; Kang, Chang-Jong; Nelson, Christie; Pascut, Gheorghe Lucian; Besara, Tiglet; Siegrist, Theo; Haule, Kristjan; Kotliar, Gabriel; Zaliznyak, Igor; Zhu, Yimei; Petrovic, Cedomir

doi:10.1038/s41535-020-00308-z

Title: Vacancy defect control of colossal thermopower in FeSb2

Journal Article · Fri Feb 12 00:00:00 EST 2021 · npj Quantum Materials

DOI:https://doi.org/10.1038/s41535-020-00308-z· OSTI ID:1765429

;

; Nelson, Christie; Pascut, Gheorghe Lucian;

; Siegrist, Theo;

; Kotliar, Gabriel;

; Zhu, Yimei;

Iron diantimonide is a material with the highest known thermoelectric power. By combining scanning transmission electron microscopic study with electronic transport neutron, X-ray scattering, and first principle calculation, we identify atomic defects that control colossal thermopower magnitude and nanoprecipitate clusters with Sb vacancy ordering, which induce additional phonon scattering and substantially reduce thermal conductivity. Defects are found to cause rather weak but important monoclinic distortion of the unit cell Pnnm → Pm. The absence of Sb along [010] for high defect concentration forms conducting path due to Fe d orbital overlap. The connection between atomic defect anisotropy and colossal thermopower in FeSb₂ paves the way for the understanding and tailoring of giant thermopower in related materials.

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Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities Division

Grant/Contract Number:: SC0012704; AC05-00OR22725

OSTI ID:: 1765429

Alternate ID(s):: OSTI ID: 1770735; OSTI ID: 1818655

Report Number(s):: BNL-221124-2021-JAAM; 13; PII: 308

Journal Information:: npj Quantum Materials, Journal Name: npj Quantum Materials Vol. 6 Journal Issue: 1; ISSN 2397-4648

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United Kingdom

Language:: English

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