Atomistic mechanisms governing structural stability change of zinc antimony thermoelectrics

XL Yang and JP Lin and GJ Qiao and Z Wang, APPLIED PHYSICS LETTERS, 106, 013904 (2015).

DOI: 10.1063/1.4905388

The structural stability of thermoelectric materials is a subject of growing importance for their energy harvesting applications. Here, we study the microscopic mechanisms governing the structural stability change of zinc antimony at its working temperature, using molecular dynamics combined with experimental measurements of the electrical and thermal conductivity. Our results show that the temperature-dependence of the thermal and electrical transport coefficients is strongly correlated with a structural transition. This is found to be associated with a relaxation process, in which a group of Zn atoms migrates between interstitial sites. This atom migration gradually leads to a stabilizing structural transition of the entire crystal framework, and then results in a more stable crystal structure of beta-Zn4Sb3 at high temperature. (C) 2015 AIP Publishing LLC.

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