ZnSb Polymorphs with Improved Thermoelectric Properties

Amsler, Maximilian; Goedecker, Stefan; Zeier, Wolfgang G.; Snyder, G. Jeffrey; Wolverton, Chris; Chaput, Laurent

doi:10.1021/acs.chemmater.5b03856

Title: ZnSb Polymorphs with Improved Thermoelectric Properties

Journal Article · Mon Mar 07 00:00:00 EST 2016 · Chemistry of Materials

DOI:https://doi.org/10.1021/acs.chemmater.5b03856· OSTI ID:1388389

Amsler, Maximilian ^[1]; Goedecker, Stefan ^[2]; Zeier, Wolfgang G. ^[3]; Snyder, G. Jeffrey ^[1]; Wolverton, Chris ^[1]; Chaput, Laurent ^[4]

Northwestern Univ., Evanston, IL (United States)
Univ. of Basel (Switzerland)
Univ. of Giessen (Germany). Inst. for Chemical Physics
Univ. of Lorraine (France)

Zn$$_x$$Sb$$_{1–x}$$ systems are one of the most promising materials for thermoelectric applications due to their low cost, low toxicity, and high thermoelectric figure of merit. We report the discovery and characterization of novel ZnSb polymorphs with improved thermoelectric properties from a systematic $ab initio$ structural search. The putative ground state at low temperature is a structure with $Pbca$ symmetry. Corresponding electron and phonon transport properties are computed, where the lattice thermal conductivity was accurately obtained through third-order interatomic force constants. At 500 K, both the reduced figure of merit $S^2/L$ as well as the lattice thermal conductivity are superior to any previously reported numbers on ZnSb polymorphs, rendering the $Pbca$ phase a promising candidate for an exceptionally good thermoelectric material.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Solid-State Solar-Thermal Energy Conversion Center (S3TEC)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0001299; FG02-09ER46577

OSTI ID:: 1388389

Journal Information:: Chemistry of Materials, Vol. 28, Issue 9; Related Information: S3TEC partners with Massachusetts Institute of Technology (lead); Boston College; Oak Ridge National Laboratory; Rensselaer Polytechnic Institute; ISSN 0897-4756

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 12 works

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Title: ZnSb Polymorphs with Improved Thermoelectric Properties

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