Structural Engineering of Vacancy Defected Bismuth Tellurides for Thermo-electric Applications
1 Laboratoire d'Energétique Moléculaire et Macroscopique, Combustion, UPR CNRS 288 Ecole Centrale Paris 92295, Châtenay-Malabry, France
2 Institute of Applied Physics of the Academy of Sciences of Moldova, MD 2028 Kishinev, Akademicheskaya 5, Moldova
3 Laboratoire Structures, Propriétés et Modélisation des Solides, École Centrale Paris, 92295, 92295, Châtenay-Malabry, France
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Molecular Dynamics and ab-initio simulations are used to find the most stable stoichiometries of Bismuth Tellurides with vacancy defects. The interest is to decrease the thermal conductivity of these compounds a key point to achieve high figure of merits. A reduction of 70% of the thermal conductivity is observed with Te vacancies of only 5%.
© Owned by the authors, published by EDP Sciences, 2012