The reporter learned from the Hefei Institute of Physical Science of the Chinese Academy of Sciences that the research group of Zhang Yongsheng, a researcher at the Solid State Institute of Solid State Physics, has made new progress in the study of low thermal conductivity of thermoelectric materials. The relevant results were recently published in the internationally renowned "Physical Review B". .

Thermoelectric materials can realize the mutual transformation between thermal energy and electrical energy. The conversion efficiency can be measured by the dimensionless ZT value. The larger the ZT value, the higher the thermoelectric conversion efficiency. Currently reported thermoelectric materials have low conversion efficiency, and finding materials with lower thermal conductivity is an important method to improve the conversion efficiency of thermoelectric materials. Due to the low thermal conductivity of ore materials and the low price, researchers have paid extensive attention to them. The thermal conductivity values ​​of two isomorphous ore materials, CuBiS2 and CuSbS2, differ greatly, and the thermal conductivity of CuBiS2 at room temperature is very different. The rate is only 1/3 of that of CuSbS2, so exploring the physical mechanisms that affect the low thermal conductivity of materials is of great importance for designing and finding new materials.

To this end, Zhang Yongsheng's team of researchers used density functional theory to study the physical mechanism of lower thermal conductivity of CuBiS2 relative to CuSbS2. Studies have shown that the Bi and Sb atoms in both CuBiS2 and CuSbS2 contain lone pairs of electrons, and lone pair electrons lead to a strong non-harmonicity of the material, and thus both materials have a lower thermal conductivity. This synergistic effect of lone pair electrons and atomic vibration leads to a lower thermal conductivity of CuBiS2 relative to CuSbS2. Relevant studies have shown that the synergistic effects of isolated electrons and atomic vibrations have an important influence on the non-harmonicity of phonons.

The results of this research will provide new ideas for seeking and designing new thermoelectric materials with ultra-low thermal conductivity and high efficiency. (Reporter Wu Changfeng)

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