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首页> 外文会议>Conference on Phase Transformations in Inorganic Materials;PTM >Effect of doping on the thermoelectric properties of thallium tellurides using first principles calculations
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Effect of doping on the thermoelectric properties of thallium tellurides using first principles calculations

机译：使用第一性原理计算掺杂对碲化al热电性能的影响

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摘要

We present a study of the electronic properties of Tl_5Te_3, BiTl_9Te_6 and SbTl_9Te_6 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 BiTl_9Te_6 and SbTl_9Te_6 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.
机译：我们通过基于密度泛函理论的计算，对Tl_5Te_3，BiTl_9Te_6和SbTl_9Te_6化合物的电子性质进行了研究。化合物的优化晶格常数与实验数据吻合良好。发现BiTl_9Te_6和SbTl_9Te_6化合物的带隙分别等于0.589 eV和0.538 eV，并且与可获得的实验数据一致。为了比较不同化合物的热电性能，我们使用莫特定律（Mott's law）计算了它们的热功率，并且如实验所期望的那样，证明了与纯化合物相比，取代的碲化物具有更好的热电性能。

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