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Published July 27, 2011 | public
Journal Article

Predicted Electronic and Thermodynamic Properties of a Newly Discovered Zn_8Sb_7 Phase


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.

Additional Information

© 2011 American Chemical Society. Received: March 18, 2011. Published: 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 AROMURI Materials on the Brink, and the DARPA Nano Materials Program.

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