Low thermal conductivity and high thermoelectric performance via Cd underbonding in half-Heusler PCdNa
文献类型：期刊论文
| 作者 | Ye, Xianfeng2; Feng, Zhenzhen2; Zhang, Yongsheng3,4; Zhao, Gaofeng2; Singh, David J.1,5 |
| 刊名 | PHYSICAL REVIEW B
 |
| 出版日期 | 2022-03-29 |
| 卷号 | 105 |
| ISSN号 | 2469-9950 |
| DOI | 10.1103/PhysRevB.105.104309 |
| 通讯作者 | Feng, Zhenzhen(zzfeng@henu.edu.cn) ; Zhao, Gaofeng(gfzhao@henu.edu.cn) ; Singh, David J.(singhdj@missouri.edu) |
| 英文摘要 | Half-Heusler compounds are a very large class of materials that have received attention as promising hightemperature thermoelectric materials due to their favorable electrical transport behavior and other properties beneficial for device fabrication. A particular challenge is that while half-Heusler compounds show an exceptionally large range of thermal conductivities, these are still generally higher than other state-of-the-art thermoelectric materials. Here, we investigate PCdNa, which was reported to be a material that may form in the half-Heusler structure and have an unusually low thermal conductivity. This is in order to understand its very low thermal conductivity and elucidate its electronic properties in relation to thermoelectricity. We find that the low thermal conductivity of 2.6 W/mK at 300 K is a consequence of underbonding of the Cd ions within the network formed by the P. This underbonding leads to anharmonicity and relatively low frequency phonons and may be regarded as a generalized effective rattling phenomenon. The electronic structure shows a high valence band degeneracy, which we find leads to favorable good electrical transport properties. The combination of the low lattice thermal conductivity and favorable electrical transport properties results in high p-type thermoelectric performance. The figure of merit is predicted to reach ZT = 3.3 at 900 K for optimum p-type doping. This suggests that PCdNa is a promising p-type high-temperature half-Heusler thermoelectric material. |
| WOS关键词 | APPROXIMATION |
| 资助项目 | National Natural Science Foundation of China[12047518] ; China Postdoctoral Science Foundation[2020TQ0088] ; China Postdoctoral Science Foundation[2021M690906] |
| WOS研究方向 | Materials Science ; Physics |
| 语种 | 英语 |
| 出版者 | AMER PHYSICAL SOC |
| WOS记录号 | WOS:000800751400001 |
| 资助机构 | National Natural Science Foundation of China ; China Postdoctoral Science Foundation |
| 源URL | [http://ir.hfcas.ac.cn:8080/handle/334002/131113]  |
| 专题 | 中国科学院合肥物质科学研究院 |
| 通讯作者 | Feng, Zhenzhen; Zhao, Gaofeng; Singh, David J. |
| 作者单位 | 1.Univ Missouri, Dept Phys & Astron, Dept Mech & Aerosp Engn, Columbia, MO 65211 USA 2.Henan Univ, Int Joint Res Lab New Energy Mat & Devices Henan, Sch Phys & Elect, Inst Computat Mat Sci, Kaifeng 475004, Peoples R China 3.Univ Sci & Technol China, Sci Isl Branch, Grad Sch, Hefei 230026, Peoples R China 4.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Peoples R China 5.Univ Missouri, Dept Chem, Columbia, MO 65211 USA |
| 推荐引用方式 GB/T 7714 | Ye, Xianfeng,Feng, Zhenzhen,Zhang, Yongsheng,et al. Low thermal conductivity and high thermoelectric performance via Cd underbonding in half-Heusler PCdNa[J]. PHYSICAL REVIEW B,2022,105. |
| APA | Ye, Xianfeng,Feng, Zhenzhen,Zhang, Yongsheng,Zhao, Gaofeng,&Singh, David J..(2022).Low thermal conductivity and high thermoelectric performance via Cd underbonding in half-Heusler PCdNa.PHYSICAL REVIEW B,105. |
| MLA | Ye, Xianfeng,et al."Low thermal conductivity and high thermoelectric performance via Cd underbonding in half-Heusler PCdNa".PHYSICAL REVIEW B 105(2022). |
入库方式： OAI收割
来源：合肥物质科学研究院
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