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

We present a study of the electronic properties of Tl5Te3, BiTl9Te6and SbTl9Te6compounds 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 BiTl9Te6and SbTl9Te6compounds 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.

Thermoelectric Properties of New Thallium Tellurides

ABSTRACTTernary thallium chalcogenides of the formula Tl4MQ4, where M = Zr and Hf and Q = S, Se, and Te were synthesized and characterized. Our X-ray diffraction studies on suitable single crystals reveal that the sulphides and selenides are isostructural, with monoclinic space group P, whereas the corresponding tellurides crystallize in the rhombohedral crystal system (R). The structures of the sulphides and selenides are comprised of zigzag chains of edge-sharing MQ6 octahedra, whereas the MTe6 octahedra are interconnected via common faces to form linear trimeric units. In all cases, the atoms adopt common oxidation states, namely Tl+, M4+, and Q2–. The electronic structure calculations using the linear muffin tin orbital (LMTO) method predicted band gaps of 1.7 eV, 1.3 eV and 0.3 eV for the sulphides, selenides and tellurides, respectively, implying sulphides and selenides are large band gap materials, and the tellurides narrow gap semiconductors. Their electronic transport properties are also evaluated with respect to the thermoelectric energy conversion.

Thallium-Free Thermoelectric Materials with Extremely Low Thermal Conductivity

With the goal of developing high-performance bulk thermoelectric materials, we have characterized ternary silver thallium tellurides. The ternary silver thallium tellurides exhibit extremely low thermal conductivity (<0.5 Wm−1K−1) and consequently their thermoelectric performance is excellent. Although the extremely low thermal conductivity materials, as typified by the ternary silver thallium tellurides, would be a new class of next-generation thermoelectric materials, thallium compounds are unsuitable for practical application because of their toxicity. Against such a background, we are currently exploring thallium-free thermoelectric materials with extremely low thermal conductivity. In this paper, we will briefly summarize the thermoelectric properties of ternary thallium tellurides obtained in our group. Further experiments aimed at improving the ZT of these materials will be presented. Finally, we will propose two candidates: Ag8GeTe6 and Ga2Te3 as thallium-free low thermal conductivity materials.

Extremely Low Thermal Conductivity Substances as Novel Thermoelectric Materials

ABSTRACTWe have prepared polycrystalline bulk samples of various thallium compounds and measured their thermoelectric properties. The most remarkable point of the thermoelectric properties of the thallium compounds is the extremely low thermal conductivity. The state-of-the-art thermoelectric materials such as Bi2Te3 and TAGS materials indicate relatively low the thermal conductivity, around 1.5 W/m/K. However, the thermal conductivity of the thallium compounds is below 0.5 W/m/K; especially that of silver thallium tellurides is around 0.25 W/m/K at room temperature. This extremely low thermal conductivity leads a great advantage for an enhancement of the thermoelectric performance. In this paper, we report on the properties of some thallium compounds selected for study as novel thermoelectric materials. One of these compounds seems to have a thermoelectric figure of merit comparable to those of state-of-the-art materials.

Thermoelectric Properties of Ag-Tl-Te Ternary System

ABSTRACTWe have studied the thermoelectric properties of thallium compounds as novel thermoelectric materials. Especially, we focus on the Ag-Tl-Te ternary system, in which we found that Ag9TlTe5 exhibits an excellent thermoelectric figure of merit (ZT= 1.23) because of its extremely low thermal conductivity (around 0.22 Wm−1K−1). In this paper, we studied the thermal conductivity of four kinds of ternary silver thallium tellurides: AgTl3Te2, AgTlTe, Ag8Tl2Te5 and Ag9TlTe5, for which we found room temperature values of 0.39, 0.26, 0.14 and 0.21 Wm−1K−1, respectively. In order to understand the extremely low thermal conductivity, we performed an ultrasonic pulse echo measurement and evaluated some thermophysical properties.