First principles calculations on the thermoelectric properties of bulk Au2S with ultra-low lattice thermal conductivity*
文献类型：期刊论文
| 作者 | Wu, Y. Y.2,3,4; Zhu, X. L.3,4; Yang, H. Y.1; Wang, Z. G.5; Li, Y. H.2; Wang, B. T.3,4,6 |
| 刊名 | CHINESE PHYSICS B
 |
| 出版日期 | 2020-07-01 |
| 卷号 | 29期号:8页码:7 |
| 关键词 | first principles calculation thermodynamic transport properties |
| ISSN号 | 1674-1056 |
| DOI | 10.1088/1674-1056/ab973c |
| 通讯作者 | Li, Y. H.(liyuhong@lzu.edu.cn) ; Wang, B. T.(wangbt@ihep.ac.cn) |
| 英文摘要 | Sulfide nanocrystals and their composites have shown great potential in the thermoelectric (TE) field due to their extremely low thermal conductivity. Recently a solid and hollow metastable Au2S nanocrystalline has been successfully synthesized. Herein, we study the TE properties of this bulk Au2S by first-principles calculations and semiclassical Boltzmann transport theory, which provides the basis for its further experimental studies. Our results indicate that the highly twofold degeneracy of the bands appears at the Gamma point in the Brillouin zone, resulting in a high Seebeck coefficient. Besides, Au2S exhibits an ultra-low lattice thermal conductivity (similar to 0.88 W.m(-1).K(-1)at 700 K). At 700 K, the thermoelectric figure of merit of the optimal p-type doping is close to 1.76, which is higher than 0.8 of ZrSb at 700 K and 1.4 of PtTe at 750 K. Our work clearly demonstrates the advantages of Au2S as a TE material and would greatly inspire further experimental studies and verifications. |
| WOS关键词 | POWER-FACTOR ENHANCEMENT ; NANOSTRUCTURED THERMOELECTRICS ; ELECTRICAL-PROPERTIES ; GOLD SULFIDE ; PERFORMANCE ; MOLYBDENUM ; TRANSPORT ; GROWTH ; FIGURE ; MERIT |
| 资助项目 | National Natural Science Foundation of China[11504312] ; National Natural Science Foundation of China[11775102] ; National Natural Science Foundation of China[11805088] ; National Basic Research Program of China[2015CB921103] ; China Postdoctoral Science Foundation[2018M641477] ; Guangdong Provincial Department of Science and Technology, China[2018A0303100013] ; Fundamental Research Funds for the Central Universities, China (Lanzhou University)[lzujbky-2018-19] |
| WOS研究方向 | Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000561512600001 |
| 出版者 | IOP PUBLISHING LTD |
| 资助机构 | National Natural Science Foundation of China ; National Basic Research Program of China ; China Postdoctoral Science Foundation ; Guangdong Provincial Department of Science and Technology, China ; Fundamental Research Funds for the Central Universities, China (Lanzhou University) |
| 源URL | [http://119.78.100.186/handle/113462/139847]  |
| 专题 | 中国科学院近代物理研究所 |
| 通讯作者 | Li, Y. H.; Wang, B. T. |
| 作者单位 | 1.Hunan Univ Sci & Technol, Sch Mat Sci & Engn, Xiangtan 411201, Peoples R China 2.Lanzhou Univ, Sch Nucl Sci & Technol, Lanzhou 730000, Peoples R China 3.Chinese Acad Sci, Inst High Energy Phys, Beijing 100049, Peoples R China 4.Spallat Neutron Source Sci Ctr, Dongguan 523808, Peoples R China 5.Chinese Acad Sci, Inst Modern Phys, Lanzhou 730000, Peoples R China 6.Shanxi Univ, Collaborat Innovat Ctr Extreme Opt, Taiyuan 030006, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wu, Y. Y.,Zhu, X. L.,Yang, H. Y.,et al. First principles calculations on the thermoelectric properties of bulk Au2S with ultra-low lattice thermal conductivity*[J]. CHINESE PHYSICS B,2020,29(8):7. |
| APA | Wu, Y. Y.,Zhu, X. L.,Yang, H. Y.,Wang, Z. G.,Li, Y. H.,&Wang, B. T..(2020).First principles calculations on the thermoelectric properties of bulk Au2S with ultra-low lattice thermal conductivity*.CHINESE PHYSICS B,29(8),7. |
| MLA | Wu, Y. Y.,et al."First principles calculations on the thermoelectric properties of bulk Au2S with ultra-low lattice thermal conductivity*".CHINESE PHYSICS B 29.8(2020):7. |
入库方式： OAI收割
来源：近代物理研究所
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