Electronic structure and transport in thermoelectric compounds AZn 2Sb2 (A = Sr, Ca, Yb, Eu)

Eric S. Toberer, Andrew F. May, Brent C. Melot, Espen Flage-Larsen, G. Jeffrey Snyder

Research output: Contribution to journalArticlepeer-review

175 Scopus citations


The AZn2Sb2 (P3m1, A = Ca, Sr, Eu, Yb) class of Zintl compounds has shown high thermoelectric efficiency (zT∼ 1) and is an appealing system for the development of Zintl structure-property relationships. High temperature transport measurements have previously been conducted for all known compositions except for SrZn2Sb2; here we characterize polycrystalline SrZn2Sb2 to 723 K and review the transport behavior of the other compounds in this class. Consistent with the known AZn2Sb2 compounds, SrZn2Sb2 is found to be a hole-doped semiconductor with a thermal band gap ∼ 0.27 eV. The Seebeck coefficients of the AZn2Sb2 compounds are found to be described by similar effective mass (m* ∼ 0.6 m e). Electronic structure calculations reveal similar m* is due to antimony p states at the valence band edge which are largely unaffected by the choice of A-site species. However, the choice of A-site element has a dramatic effect on the hole mobility, with the room temperature mobility of the rare earth-based compositions approximately double that found for Ca and Sr on the A site. This difference in mobility is examined in the context of electronic structure calculations.

Original languageEnglish (US)
Pages (from-to)1046-1054
Number of pages9
JournalDalton Transactions
Issue number4
StatePublished - 2010

ASJC Scopus subject areas

  • Inorganic Chemistry


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