Thermoelectric properties and electronic structure of the Zintl phase Sr5In2Sb6 
and the Ca5-xSrxIn2Sb6 solid solution

Zevalkink, Alex; Chanakian, Sevan; Aydemir, Umut; Ormeci, Alim; Pomrehn, Gregory; Bux, Sabah; Fleurial, Jean-Pierre; Snyder, G. Jeffrey

doi:10.1088/0953-8984/27/1/015801

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Thermoelectric properties and electronic structure of the Zintl phase Sr₅In₂Sb₆ and the Ca_5-xSr_xIn₂Sb₆ solid solution

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Ormeci, Alim
Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Citation

Zevalkink, A., Chanakian, S., Aydemir, U., Ormeci, A., Pomrehn, G., Bux, S., et al. (2015). Thermoelectric properties and electronic structure of the Zintl phase Sr₅In₂Sb₆ and the Ca_5-xSr_xIn₂Sb₆ solid solution. Journal of Physics: Condensed Matter, 27(1): 015801, pp. 1-7. doi:10.1088/0953-8984/27/1/015801.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0026-BE69-6

Abstract

The Zintl phase Sr5In2Sb6 is isostructural with Ca5In2Sb6-a promising thermoelectric material with a peak zT of 0.7 when the carrier concentration is optimized by doping. Density functional calculations for Sr5In2Sb6 reveal a decreased energy gap and decreased valence band effective mass relative to the Ca analog. Chemical bonding analysis using the electron localizability indicator was found to support the Zintl bonding scheme for this structure type. High temperature transport measurements of the complete Ca5-xSrxIn2Sb6 solid solution were used to investigate the influence of the cation site on the electronic and thermal properties of A(5)In(2)Sb(6) compounds. Sr was shown to be fully miscible on the Ca site. The higher density of the Sr analog leads to a slight reduction in lattice thermal conductivity relative to Ca5In2Sb6, and, as expected, the solid solution samples have significantly reduced lattice thermal conductivities relative to the end member compounds.