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Predicted Electronic and Thermodynamic Properties of a Newly Discovered Zn_8Sb_7 Phase

Pomrehn, Gregory S. and Toberer, Eric S. and Snyder, G. Jeffrey and van de Walle, Axel (2004) Predicted Electronic and Thermodynamic Properties of a Newly Discovered Zn_8Sb_7 Phase. Journal of the American Chemical Society, 133 (29). pp. 11255-11261. ISSN 0002-7863. doi:10.1021/ja202458n.

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A new binary compound, Zn_8Sb_7, has recently been prepared in nanoparticulate form via solution synthesis. No such phase is known in the bulk phase diagram; instead, one would expect phase separation to the good thermoelectric semiconductors ZnSb and Zn_4Sb_3. Here, density functional calculations are employed to determine the free energies of formation, including effects from vibrations and configurational disorder, of the relevant phases, yielding insight into the phase stability of Zn_8Sb_7. Band structure calculations predict Zn_8Sb_7, much like ZnSb and Zn_4Sb_3, to be an intermetallic semiconductor with similar thermoelectric properties. If sufficient entropy or surface energy exists to stabilize the bulk material, it would be stable in a limited temperature window at high temperature.

Item Type:Article
Related URLs:
Snyder, G. Jeffrey0000-0003-1414-8682
van de Walle, Axel0000-0002-3415-1494
Additional Information:© 2011 American Chemical Society. Received: March 18, 2011. Publication Date (Web): June 16, 2011. This work is supported by the U.S. National Science Foundation via Grant No. DMR-0953378, through TeraGrid resources at NCSA and SDSC under Grant No. TGDMR050013N, the ARO-MURI Materials on the Brink, and the DARPA Nano Materials Program.
Funding AgencyGrant Number
TeraGrid resources at NCSA and SDSCTGDMR050013N
ARO-MURI Materials on the BrinkUNSPECIFIED
DARPA Nano Materials ProgramUNSPECIFIED
Issue or Number:29
Record Number:CaltechAUTHORS:20110914-115018538
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Official Citation:Predicted Electronic and Thermodynamic Properties of a Newly Discovered Zn8Sb7 Phase Gregory S. Pomrehn, Eric S. Toberer, G. Jeffrey Snyder, Axel van de Walle Journal of the American Chemical Society 2011 133 (29), 11255-11261
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:25349
Deposited By: Ruth Sustaita
Deposited On:16 Sep 2011 17:28
Last Modified:19 Jan 2023 19:23

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