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Remarkable thermoelectric efficiency of cubic antiperovskites Rb3X(Se & Te)I with strong anharmonicity
Journal of Materials Chemistry A ( IF 10.7 ) Pub Date : 2023-10-16 , DOI: 10.1039/d3ta04338j Shuming Zeng 1 , Qian Shen 1 , Lina Guo 1 , Yinchang Zhao 2 , Hao Huang 3 , Geng Li 4, 5 , Yusong Tu 1
Journal of Materials Chemistry A ( IF 10.7 ) Pub Date : 2023-10-16 , DOI: 10.1039/d3ta04338j Shuming Zeng 1 , Qian Shen 1 , Lina Guo 1 , Yinchang Zhao 2 , Hao Huang 3 , Geng Li 4, 5 , Yusong Tu 1
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This study reported a novel class of antiperovskites Rb3X(Se & Te)I, which have strong lattice anharmonicity. Within this type of antiperovskite, we have achieved the separation of phonon and electron transport at the atomic level, allowing it to simultaneously meet low thermal conductivity and high electrical conductivity requirements. At room temperature, considering the quartic anharmonicity correction to phonon frequencies, the lattice thermal conductivities of Rb3SeI and Rb3TeI are only 0.44 W m−1 K−1 and 0.16 W m−1 K−1, making them excellent thermal insulating materials. At the same time, the nearly flat band and high degeneracy characteristics of the valence band maximum contribute to a high power factor in Rb3X(Se & Te)I. At 800 K, the figure of merit ZT values of p-type doped Rb3SeI and Rb3TeI can reach 1.91 and 3.07, far exceeding those of traditional thermoelectric (TE) materials. These results not only reveal that Rb3X(Se & Te)I is a class of high-performance TE materials but also provide new insights for the search and design of high-performance TE materials.
中文翻译：
具有强非谐性的立方反钙钛矿 Rb3X(Se & Te)I 具有显着的热电效率
本研究报道了一类新型反钙钛矿Rb 3 X(Se & Te)I，其具有很强的晶格非和谐性。在这种类型的反钙钛矿中，我们在原子水平上实现了声子和电子传输的分离，使其能够同时满足低导热率和高导电率的要求。在室温下，考虑到声子频率的四次非谐校正，Rb 3 SeI和Rb 3 TeI的晶格热导率仅为0.44 W m -1 K -1和0.16 W m -1 K -1，使其具有优异的隔热性能材料。同时，近平的能带和价带最大值的高简并特性有助于Rb 3 X(Se & Te)I的高功率因数。在800 K时， p型掺杂Rb 3 SeI和Rb 3 TeI的品质因数ZT值可以达到1.91和3.07，远远超过传统热电（TE）材料。这些结果不仅揭示了Rb 3 X(Se & Te)I是一类高性能TE材料，而且为高性能TE材料的搜索和设计提供了新的见解。
更新日期：2023-10-16
中文翻译：
具有强非谐性的立方反钙钛矿 Rb3X(Se & Te)I 具有显着的热电效率
本研究报道了一类新型反钙钛矿Rb 3 X(Se & Te)I，其具有很强的晶格非和谐性。在这种类型的反钙钛矿中，我们在原子水平上实现了声子和电子传输的分离，使其能够同时满足低导热率和高导电率的要求。在室温下，考虑到声子频率的四次非谐校正，Rb 3 SeI和Rb 3 TeI的晶格热导率仅为0.44 W m -1 K -1和0.16 W m -1 K -1，使其具有优异的隔热性能材料。同时，近平的能带和价带最大值的高简并特性有助于Rb 3 X(Se & Te)I的高功率因数。在800 K时， p型掺杂Rb 3 SeI和Rb 3 TeI的品质因数ZT值可以达到1.91和3.07，远远超过传统热电（TE）材料。这些结果不仅揭示了Rb 3 X(Se & Te)I是一类高性能TE材料，而且为高性能TE材料的搜索和设计提供了新的见解。
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