A Theoretical Study on the Thermal Conductivity and Thermoelectric Properties of CoNbSi and CoNbSn

doi:10.1021/acs.jpcc.1c01078

	A Theoretical Study on the Thermal Conductivity and Thermoelectric Properties of CoNbSi and CoNbSn
	Ye, Xianfeng 1,2; Feng, Zhenzhen 1,2; Xu, Yazhu 1,2; Jian, Miaomiao 1,2; Yan, Yuli 1,2; Zhang, Yongsheng 3,4; Zhao, Gaofeng 1,2
刊名	JOURNAL OF PHYSICAL CHEMISTRY C
	2021-05-13
卷号	125
ISSN号	1932-7447
DOI	10.1021/acs.jpcc.1c01078
通讯作者	Feng, Zhenzhen(zzfeng@henu.edu.cn) ; Zhao, Gaofeng(10110094@vip.henu.edu.cn)
英文摘要	We utilized density functional theory to systematically investigate the thermoelectric performance of two low-cost, environmentally friendly half-Heusler materials: CoNbSi and CoNbSn. It is interesting that relatively light CoNbSi exhibits a lower lattice thermal conductivity (4.89 W/(m @1000 K) than CoNbSn by solving the phonon Boltzmann transport equation, which is mainly due to strong anharmonicity and a large phonon scattering rate. From the calculated electronic structure, we find that band degeneracy near the valence band maximum can reach 12. Such large valence band degeneracy will lead to good electrical transport properties of p-type materials. Owing to the relatively low lattice thermal conductivity and the good electrical transport properties, the highest ZT value can reach 2.1 and 1.6 at 1000 K for p-type and n e CoNbSi, respectively, which implies that CoNbSi is a promising low-cost half-Heusler thermoelectric material. Our work not only provides a promising candidate for future experimental investigation but also provides a useful guide to seek and design new thermoelectric materials with strong anharmonicity and high band degeneracy.
资助项目	National Natural Science Foundation of China[12047518] ; National Natural Science Foundation of China[11674083] ; China Postdoctoral Science Foundation[2020TQ0088]
WOS关键词	HALF-HEUSLER COMPOUND ; 1ST-PRINCIPLES ; TEMPERATURE ; PERFORMANCE ; BAND
WOS研究方向	Chemistry ; Science & Technology - Other Topics ; Materials Science
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000651787500050
资助机构	National Natural Science Foundation of China ; China Postdoctoral Science Foundation
内容类型	期刊论文
源URL	[http://ir.hfcas.ac.cn:8080/handle/334002/123753]
专题	中国科学院合肥物质科学研究院
通讯作者	Feng, Zhenzhen; Zhao, Gaofeng
作者单位	1.Henan Univ, Sch Phys & Elect, Inst Computat Mat Sci, Kaifeng 475004, Peoples R China 2.Int Joint Res Lab New Energy Mat & Devices Henan, Kaifeng 475004, Peoples R China 3.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Peoples R China 4.Univ Sci & Technol China, Grad Sch, Sci Isl Branch, Hefei 230026, Peoples R China
推荐引用方式 GB/T 7714	Ye, Xianfeng,Feng, Zhenzhen,Xu, Yazhu,et al. A Theoretical Study on the Thermal Conductivity and Thermoelectric Properties of CoNbSi and CoNbSn[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2021,125.
APA	Ye, Xianfeng.,Feng, Zhenzhen.,Xu, Yazhu.,Jian, Miaomiao.,Yan, Yuli.,...&Zhao, Gaofeng.(2021).A Theoretical Study on the Thermal Conductivity and Thermoelectric Properties of CoNbSi and CoNbSn.JOURNAL OF PHYSICAL CHEMISTRY C,125.
MLA	Ye, Xianfeng,et al."A Theoretical Study on the Thermal Conductivity and Thermoelectric Properties of CoNbSi and CoNbSn".JOURNAL OF PHYSICAL CHEMISTRY C 125(2021).