Unravelling the Ultralow Thermal Conductivity of Ternary Antimonide Zintl Phase RbGaSb2: A First-principles Study

Pub Date : 2023-01-01 DOI:10.56042/ijpap.v61i9.3152
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Abstract

The recent discovery of antimonide based Zintl phase compounds has sparked the research in finding high-performance thermoelectric materials. In present study, a ternary antimonide Zintl phase RbGaSb 2 is investigated using First-principles calculations. A good agreement observed between our computed results, such as lattice parameter and thermal conductivity, with the experimental report validating our theoretical framework. A direct band gap of 1.17 eV is obtained using Tran Blaha modified Becke Johnson approach. The negative value of Seebeck coefficient indicates its n-type character. We purpose a strategy for enhancing power factor via carrier concentration optimization. The calculated results reveal the anisotropic transport properties. The intrinsic ultralow lattice thermal conductivity about 0.094 Wm -1 K -1 along the x-direction, and 0.019 Wm -1 K -1 along z-direction at room temperature is obtained. The ZT value can reach 0.90 (in x-direction) and 0.85 (in z-direction) for n-type doping at 900 K, indicating RbGaSb 2 as promising thermoelectric material.
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揭开三元锑锌RbGaSb2的超低导热性:第一性原理研究
最近发现的基于锑化物的Zintl相化合物引发了寻找高性能热电材料的研究。本文用第一性原理计算方法研究了一种三元锑化物Zintl相RbGaSb2。我们的计算结果,如晶格参数和热导率,与实验报告验证了我们的理论框架之间有很好的一致性。采用Tran Blaha修正的Becke Johnson方法获得了1.17 eV的直接带隙。塞贝克系数为负值表明其具有n型特征。我们提出了一种通过优化载流子浓度来提高功率因数的策略。计算结果揭示了各向异性输运性质。在室温下,沿x方向的本征超低晶格导热系数约为0.094 Wm-1K-1,沿z方向的本征超低晶格导热系数约为0.019 Wm-1K-1。在900 K时,n型掺杂的ZT值可达x方向0.90和z方向0.85,表明RbGaSb2是一种很有前途的热电材料。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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