Low thermal conductivity and high thermoelectric performance via Cd underbonding in half-Heusler PCdNa

doi:10.1103/PhysRevB.105.104309

HFCAS OpenIR

	Low thermal conductivity and high thermoelectric performance via Cd underbonding in half-Heusler PCdNa
	Ye, Xianfeng 1; Feng, Zhenzhen 1; Zhang, Yongsheng 2,3; Zhao, Gaofeng 1; Singh, David J.4,5
	2022-03-29
发表期刊	PHYSICAL REVIEW B
ISSN	2469-9950
通讯作者	Feng, Zhenzhen(zzfeng@henu.edu.cn) ; Zhao, Gaofeng(gfzhao@henu.edu.cn) ; Singh, David J.(singhdj@missouri.edu)
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.
DOI	10.1103/PhysRevB.105.104309
关键词[WOS]	APPROXIMATION
收录类别	SCI
语种	英语
资助项目	National Natural Science Foundation of China[12047518] ; China Postdoctoral Science Foundation[2020TQ0088] ; China Postdoctoral Science Foundation[2021M690906]
项目资助者	National Natural Science Foundation of China ; China Postdoctoral Science Foundation
WOS研究方向	Materials Science ; Physics
WOS类目	Materials Science, Multidisciplinary ; Physics, Applied ; Physics, Condensed Matter
WOS记录号	WOS:000800751400001
出版者	AMER PHYSICAL SOC
引用统计	被引频次：20[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.hfcas.ac.cn:8080/handle/334002/131114
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.Henan Univ, Int Joint Res Lab New Energy Mat & Devices Henan, Sch Phys & Elect, Inst Computat Mat Sci, Kaifeng 475004, Peoples R China 2.Univ Sci & Technol China, Sci Isl Branch, Grad Sch, Hefei 230026, Peoples R China 3.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Peoples R China 4.Univ Missouri, Dept Phys & Astron, Dept Mech & Aerosp Engn, Columbia, MO 65211 USA 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).