Efficient technique for computational design of thermoelectric materials

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Computer Physics Communications, ISSN: 0010-4655, Vol: 222, Page: 152-157

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Maribel Núñez-Valdez; Zahed Allahyari; Tao Fan; Artem R. Oganov
Elsevier BV
Computer Science; Physics and Astronomy
article description
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.