Predicted Electronic and Thermodynamic Properties of a Newly Discovered Zn8Sb7 Phase

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• 作者：Gregory S. Pomrehn ; Eric S. Toberer ; G. Jeffrey Snyder ; Axel van de Walle
• 刊名：Journal of the American Chemical Society
• 出版年：2011
• 出版时间：July 27, 2011
• 年：2011
• 卷：133
• 期：29
• 页码：11255-11261
• 全文大小：979K
• 年卷期：v.133,no.29(July 27, 2011)
• ISSN：1520-5126

文摘

A new binary compound, Zn<sub>8sub>Sb<sub>7sub>, 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<sub>4sub>Sb<sub>3sub>. 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<sub>8sub>Sb<sub>7sub>. Band structure calculations predict Zn<sub>8sub>Sb<sub>7sub>, much like ZnSb and Zn<sub>4sub>Sb<sub>3sub>, 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.