High-Density Frenkel Defects as Origin of N-Type Thermoelectric Performance and Low Thermal Conductivity in Mg3Sb2-Based Materials

Tsutomu Kanno, Hiromasa Tamaki, Masato Yoshiya, Hiroshi Uchiyama, Sachiko Maki, Masaki Takata, Yuzuru Miyazaki

Research output: Contribution to journalArticlepeer-review


Mg3Sb2-based intermetallic compounds with exceptionally high thermoelectric performance exhibit unconventional n-type dopability and anomalously low thermal conductivity, attracting much attention to the underlying mechanisms. To date, investigations have been limited to first-principle calculations and thermodynamic analysis of defect formation, and detailed experimental analysis on crystal structure and phonon modes has not been achieved. Here, a synchrotron X-ray diffraction study clarifies that, against a previous view of a simple crystal structure with a small unit cell, Mg3Sb2 is inherently a heavily disordered material with Frenkel defects, charge-neutral defect complexes of cation vacancies and interstitials. Ionic charge neutrality preserved in Mg3Sb2 is responsible for exotic n-type dopability, which is unachievable for other Zintl phase materials. The thermal conductivity of Mg3Sb2 exhibits deviation from the standard T−1 temperature dependency with strongly limited phonon transport due to a strain field. Inelastic X-ray scattering measurement reveals enhanced phonon scattering induced by disorder. The results will draw renewed attention to crystal defects and disorder as means to explore new high-performance thermoelectric materials.

Original languageEnglish
Article number2008469
JournalAdvanced Functional Materials
Issue number13
Publication statusPublished - 2021 Mar 24


  • Frenkel defects
  • X-ray diffraction
  • inelastic X-ray scattering
  • thermoelectric materials

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics

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