Structural engineering of vacancy defected bismuth tellurides for thermo-electric applications

International audienceMolecular 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 2012