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Influence of the relaxation time approximation on first principle study of transport coefficients in thermoelectric material PbTe

Van Den Eynde, Jean-Baptiste
(2016)

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VandenEynde_53791100_2016.pdf
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VandenEynde_53791100_2016_Annexe1.pdf
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VandenEynde_53791100_2016_Annexe2.pdf
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VandenEynde_53791100_2016_Annexe3.pdf
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Details

Supervisors
Hautier, Geoffroy ; Rignanese, Gian-Marco
Faculty
Ecole polytechnique de Louvain
Degree label
Master [120] : ingénieur civil physicien
Abstract
The present master thesis consists in a study of the influence of the relaxation time approximation in the ab-inito computation of the thermoelectric properties of lead telluride. The calculations are performed in the framework of the Boltzmann Transport Equation using the ab-initio computed band structure as starting point. Different models for the relaxation times due to phonon scattering are tested, from a very simple constant one to energy and temperature dependent relaxation times. The resulting transport coefficients are compared to experimental measurements in order to check the accuracy of the different models.