Effect of doping on the thermoelectric properties of thallium tellurides using first principles calculations

TL;DR

This study uses first principles calculations to analyze how doping affects the thermoelectric properties of thallium tellurides, showing improved thermoelectric performance in doped compounds.

Contribution

It provides a computational analysis of the electronic and thermoelectric properties of doped thallium tellurides, highlighting the impact of doping on thermoelectric efficiency.

Findings

Doped tellurides exhibit significantly better thermoelectric properties.

Calculated band gaps agree with experimental data.

Thermopower calculations confirm enhanced thermoelectric performance.

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.