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Ultralow Lattice Thermal Transport and Considerable Wave-like Phonon Tunneling in Chalcogenide Perovskite BaZrS3
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2023-12-12 , DOI: 10.1021/acs.jpclett.3c02940
Yu Wu 1 , Ying Chen 2 , Zhenxing Fang 3 , Yimin Ding 1 , Qiaoqiao Li 4 , Kui Xue 4 , Hezhu Shao 5 , Hao Zhang 2, 6 , Liujiang Zhou 1, 4
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2023-12-12 , DOI: 10.1021/acs.jpclett.3c02940
Yu Wu 1 , Ying Chen 2 , Zhenxing Fang 3 , Yimin Ding 1 , Qiaoqiao Li 4 , Kui Xue 4 , Hezhu Shao 5 , Hao Zhang 2, 6 , Liujiang Zhou 1, 4
Affiliation
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Chalcogenide perovskites provide a promising avenue for nontoxic, stable thermoelectric materials. Here, the thermal transport and thermoelectric properties of BaZrS3 as a typical orthorhombic perovskite are investigated. An extremely low lattice thermal conductivity κL of 1.84 W/mK at 300 K is revealed for BaZrS3, due to the softening effect of Ba atoms on the lattice and the strong anharmonicity caused by the twisted structure. We demonstrate that coherence contributions to κL, arising from wave-like phonon tunneling, lead to an 18% thermal transport contribution at 300 K. The increasing temperature softens the phonons, thus reducing the group velocity of materials and increasing the scattering phase space. However, it simultaneously reduces the anharmonicity, which is dominant in BaZrS3 and ultimately improves the particle-like thermal transport. In addition, via replacement of the S atom with Se- and Ti-alloying strategy, the ZT value of BaZrS3 is significantly increased from 0.58 to 0.91 at 500 K, making it an important candidate for thermoelectric applications.
中文翻译:
硫系钙钛矿 BaZrS3 中的超低晶格热传输和相当大的波状声子隧道
硫系钙钛矿为无毒、稳定的热电材料提供了一条有前途的途径。在此,研究了BaZrS 3作为典型斜方钙钛矿的热传输和热电性质。由于Ba原子对晶格的软化作用以及扭曲结构引起的强非谐性,BaZrS 3在300 K时表现出极低的晶格热导率κ L为1.84 W/mK。我们证明了波状声子隧道效应对 κ L的相干性贡献在 300 K 时产生了 18% 的热传输贡献。温度升高使声子软化,从而降低了材料的群速度并增加了散射相空间。然而,它同时降低了在BaZrS 3中占主导地位的非谐性,并最终改善了颗粒状热传输。此外,通过用Se和Ti合金策略取代S原子,BaZrS 3的ZT值在500 K时从0.58显着增加到0.91,使其成为热电应用的重要候选者。
更新日期:2023-12-12
中文翻译:
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硫系钙钛矿 BaZrS3 中的超低晶格热传输和相当大的波状声子隧道
硫系钙钛矿为无毒、稳定的热电材料提供了一条有前途的途径。在此,研究了BaZrS 3作为典型斜方钙钛矿的热传输和热电性质。由于Ba原子对晶格的软化作用以及扭曲结构引起的强非谐性,BaZrS 3在300 K时表现出极低的晶格热导率κ L为1.84 W/mK。我们证明了波状声子隧道效应对 κ L的相干性贡献在 300 K 时产生了 18% 的热传输贡献。温度升高使声子软化,从而降低了材料的群速度并增加了散射相空间。然而,它同时降低了在BaZrS 3中占主导地位的非谐性,并最终改善了颗粒状热传输。此外,通过用Se和Ti合金策略取代S原子,BaZrS 3的ZT值在500 K时从0.58显着增加到0.91,使其成为热电应用的重要候选者。