Atomistic mechanisms governing structural stability change of zinc antimony thermoelectrics

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 ex...

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Bibliographic Details
Published inarXiv.org
Main Authors Yang, Xiaolong, Lin, Jianping, Qiao, Guanjun, Wang, Zhao
Format Paper
LanguageEnglish
Published Ithaca Cornell University Library, arXiv.org 03.11.2016
Subjects
Antimony
Crystal structure
Dynamic stability
Electrical resistivity
Energy harvesting
High temperature
Migration
Molecular dynamics
Structural stability
Temperature dependence
Thermal conductivity
Thermoelectric materials
Zinc antimonides
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Summary: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.
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ISSN:2331-8422