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

摘要

We present a study of the electronic properties of Tl5Te3, BiTl9Te6 andSbTl9Te6 compounds by means of density functional theory based calculations.The optimized lattice constants of the compounds are in good agreement with theexperimental data. The band gap of BiTl9Te6 and SbTl9Te6 compounds are found tobe equal to 0.589 eV and 0.538 eV, respectively and are in agreement with theavailable experimental data. To compare the thermoelectric properties of thedifferent compounds we calculate their thermopower using Mott's law and show,as expected experimentally, that the substituted tellurides have much betterthermoelectric properties compared to the pure compound.