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Excellent Medium-Temperature Thermoelectric Performance of Monolayer BiOCl
Langmuir ( IF 3.7 ) Pub Date : 2022-06-16 , DOI: 10.1021/acs.langmuir.2c00741
Yan Gan 1 , Chen-Wei Wu 1 , Zhong-Xiang Xie 2 , Yuan-Xiang Deng 2 , Yong Zhang 2 , Wu-Xing Zhou 1 , Xue-Kun Chen 3
Affiliation  

Recently, a ternary-layered material BiOCl has elicited intense interest in photocatalysis, environmental remediation, and ultraviolet light detection because of its unique band gap of around 3.6 eV, low toxicity, and earth abundance. In particular, Gibson et al. reported a measurement of the in-plane thermal conductivity of BiOCl experimentally using a four-point-probe method [Science, 373, 1017–1022 (2021)], which is only 1.25 W/m K at 300 K. Motivated by the work, we studied the thermoelectric property of monolayer BiOCl using first-principles calculations combined with the Boltzmann transport equation. The calculated phonon thermal conductivity of monolayer BiOCl is 3 W/m K at 300 K, which is far below that of other promising 2D thermoelectric materials like graphyne and MoS2. A comprehensive analysis of phonon modes is conducted to reveal the low thermal conductivity. Moreover, the maximal ZT value is as high as 1.8 at 300 K and 5.7 at 800 K for the p-type doping with the 2 × 1015 cm–2 concentration. More importantly, we found that the thermoelectric efficiency of such 2D materials is significantly enhanced to 8 at 800 K by applying 1.5% tensile strain, which clearly outperforms that of the reported 2D thermoelectric material SnSe. The results shed light on the promising application in medium-temperature (600–900 K) thermoelectric devices.

中文翻译:

单层BiOCl优异的中温热电性能

最近,一种三元层材料 BiOCl 因其独特的约 3.6 eV 的带隙、低毒性和地球丰度而引起了人们对光催化、环境修复和紫外光检测的浓厚兴趣。特别是,吉布森等人。报道了使用四点探针法通过实验测量 BiOCl 的面内热导率 [Science, 373, 1017–1022 ( 2021 )],在 300 K 时仅为 1.25 W/m K。 ,我们使用第一性原理计算结合玻尔兹曼输运方程研究了单层BiOCl的热电特性。在 300 K 时,单层 BiOCl 的计算声子热导率为 3 W/m K,远低于其他有前途的二维热电材料,如石墨烯和 MoS22 . 对声子模式进行了综合分析,以揭示低热导率。此外,对于浓度为 2 × 10 15 cm -2的 p 型掺杂,最大ZT值在 300 K 时高达 1.8,在 800 K 时高达 5.7 。更重要的是,我们发现通过施加 1.5% 的拉伸应变,这种 2D 材料的热电效率在 800 K 时显着提高到 8,这明显优于报道的 2D 热电材料 SnSe。结果揭示了在中温(600-900 K)热电器件中的应用前景。
更新日期:2022-06-16
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