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Low lattice thermal conductivities and good thermoelectric performance of hexagonal antiperovskites X(Ba & Sr)3BiN with quartic anharmonicity
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2023-09-19 , DOI: 10.1039/d3cp03248e Shuming Zeng 1 , Xiang Yan 1 , Qian Shen 1 , Yusong Tu 1 , Hao Huang 2 , Geng Li 3, 4
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2023-09-19 , DOI: 10.1039/d3cp03248e Shuming Zeng 1 , Xiang Yan 1 , Qian Shen 1 , Yusong Tu 1 , Hao Huang 2 , Geng Li 3, 4
Affiliation
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Antiperovskites are a burgeoning class of semiconducting materials that showcase remarkable optoelectronic properties and catalytic properties. However, there has been limited research on their thermoelectric properties. Combining first-principles calculations, self-consistent phonon theory and the Boltzmann transport equation, we have discovered that the hexagonal antiperovskites X(Ba & Sr)3BiN exhibit strong quartic lattice anharmonicity, where the anharmonic vibrations of the light N atoms primarily affect the lattice thermal conductivity (κL) along the c-axis direction. As a result, the lattice thermal conductivities along the a(b)-axis direction are low. At 300 K, the κL values of Ba3BiN and Sr3BiN are only 1.27 W m−1 K−1 and 2.24 W m−1 K−1, respectively. Moreover, near the valence band maximum, the orbitals of the N atoms dominate. This dominance allows Sr3BiN to achieve high power factor under p-type doping, resulting in an impressive thermoelectric figure of merit (ZT) of 0.94 along the c-axis direction at 800 K. In the a(b)-axis direction, at 800 K, n-type doped Ba3BiN exhibits a ZT value of 1.47, surpassing that of traditional thermoelectric materials. Our research elucidates that the hexagonal antiperovskites X(Ba & Sr)3BiN represent a category of potential thermoelectric materials with pronounced anisotropy, low thermal conductivity, and high thermoelectric performance.
中文翻译：
四次非谐性六方反钙钛矿X(Ba & Sr)3BiN的低晶格热导率和良好的热电性能
反钙钛矿是一类新兴的半导体材料，具有卓越的光电性能和催化性能。然而，对其热电性能的研究还很有限。结合第一性原理计算、自洽声子理论和玻尔兹曼输运方程，我们发现六方反钙钛矿X(Ba & Sr) 3 BiN表现出很强的四次晶格非调和性，其中轻N原子的非调和振动主要影响沿c轴方向的晶格热导率( κ L ) 。结果，沿a ( b )轴方向的晶格热导率较低。在300K时，Ba 3 BiN和Sr 3 BiN的κ L值分别仅为1.27 W m -1 K -1和2.24 W m -1 K -1。此外，在价带最大值附近，N原子的轨道占主导地位。这种优势使得 Sr 3 BiN 在 p 型掺杂下实现高功率因数，从而在 800 K 时沿c轴方向获得令人印象深刻的热电品质因数 ( ZT ) 为 0.94 。在a ( b ) 轴方向，在800 K时，n型掺杂Ba 3 BiN的ZT值为1.47，超过了传统热电材料。我们的研究表明，六方反钙钛矿 X(Ba & Sr) 3 BiN 代表了一类具有显着各向异性、低导热率和高热电性能的潜在热电材料。
更新日期：2023-09-19
中文翻译：
四次非谐性六方反钙钛矿X(Ba & Sr)3BiN的低晶格热导率和良好的热电性能
反钙钛矿是一类新兴的半导体材料，具有卓越的光电性能和催化性能。然而，对其热电性能的研究还很有限。结合第一性原理计算、自洽声子理论和玻尔兹曼输运方程，我们发现六方反钙钛矿X(Ba & Sr) 3 BiN表现出很强的四次晶格非调和性，其中轻N原子的非调和振动主要影响沿c轴方向的晶格热导率( κ L ) 。结果，沿a ( b )轴方向的晶格热导率较低。在300K时，Ba 3 BiN和Sr 3 BiN的κ L值分别仅为1.27 W m -1 K -1和2.24 W m -1 K -1。此外，在价带最大值附近，N原子的轨道占主导地位。这种优势使得 Sr 3 BiN 在 p 型掺杂下实现高功率因数，从而在 800 K 时沿c轴方向获得令人印象深刻的热电品质因数 ( ZT ) 为 0.94 。在a ( b ) 轴方向，在800 K时，n型掺杂Ba 3 BiN的ZT值为1.47，超过了传统热电材料。我们的研究表明，六方反钙钛矿 X(Ba & Sr) 3 BiN 代表了一类具有显着各向异性、低导热率和高热电性能的潜在热电材料。
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