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arXiv · 1610.07824

Efficient technique for computational design of thermoelectric materials

Maribel Núñez-Valdez·Zahed Allahyari·Tao Fan·Artem R. Oganov
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Abstract

Efficient thermoelectric materials are highly desirable, and the quest for finding them has intensified as they could be promising alternatives to fossil energy sources. Here we present a general first-principles approach to predict, in multicomponent systems, efficient thermoelectric compounds. The method combines a robust evolutionary algorithm, a Pareto multiobjective optimization, density functional theory and a Boltzmann semi-classical calculation of thermoelectric efficiency. To test the performance and reliability of our overall framework, we use the well-known system Bi$_2$Te$_3$-Sb$_2$Te$_3$.

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Maribel Núñez-Valdez, Zahed Allahyari, Tao Fan, Artem R. Oganov. 2016-10-25. Efficient technique for computational design of thermoelectric materials. https://arxiv.org/abs/1610.07824

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