Efficient technique for computational design of thermoelectric materials
- Citation data:
Computer Physics Communications, ISSN: 0010-4655, Vol: 222, Page: 152-157
- Publication Year:
- Computer Science; Physics and Astronomy
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.