Effect of Doping on the Thermoelectric Properties of Thallium Tellurides Using First Principles Calculations

Abstract:

We present a study of the electronic properties of Tl₅Te₃, BiTl₉Te₆ and SbTl₉Te₆ compounds by means of density functional theory based calculations. The optimized lattice constants of the compounds are in good agreement with the experimental data. The band gap of BiTl₉Te₆ and SbTl₉Te₆ compounds are found to be equal to 0.589 eV and 0.538 eV, respectively and are in agreement with the available experimental data. To compare the thermoelectric properties of the different compounds we calculate their thermopower using Mott’s law and show, as expected experimentally, that the substituted tellurides have much better thermoelectric properties compared to the pure compound.

• Periodical: Solid State Phenomena (Volumes 172-174)
• Pages: 985-989
• DOI: https://doi.org/10.4028/www.scientific.net/SSP.172-174.985
• Online since: June 2011
• Authors: Philippe Jund, Xiao Ma Tao, Romain Viennois, Jean Claude Tédenac
• Keywords: Electronic Structure, First-Principle Calculations, Tellurides, Thermoelectricity

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