Thermoelectric property enhancement by merging bands in NbFeSb-based half-Heusler mixtures

doi:10.1039/d1ta09660e

	Thermoelectric property enhancement by merging bands in NbFeSb-based half-Heusler mixtures
	Ti, Zhuoyang 1,4; Guo, Shuping 1,3; Zhang, Xuemei 1,4; Li, Jingyu 1; Zhang, Yongsheng 1,2,4
刊名	JOURNAL OF MATERIALS CHEMISTRY A
	2022-03-08
卷号	10
ISSN号	2050-7488
DOI	10.1039/d1ta09660e
通讯作者	Zhang, Yongsheng(yshzhang@theory.issp.ac.cn)
英文摘要	Half-Heusler (HH) materials with 18 electrons exhibit semiconducting behavior and are potential candidates for thermoelectric materials. Based on the well-studied 18-e NbFeSb compound, we mix the corresponding 17-e and 19-e systems to construct the novel 18-e HH compounds: replacing the Fe or Nb elements with their corresponding left and right elements in the periodic table (Mn and Co for Fe; Zr and Mo for Nb). Two new thermodynamically stable 18-e HH compounds (Nb4Mn2Co2Sb4 and Zr2Mo2Fe4Sb4) are predicted using the cluster expansion methodology. Owing to the merging valence band maximum in 17-e NbMnSb and 19-e NbCoSb, the Nb4Mn2Co2Sb4 mixture possesses high band degeneracy (NLSv = 16) and significantly boosts the Seebeck coefficient and the power factor, much higher than those of NbFeSb. Additionally, the complex geometries and soft acoustic branches in Nb4Mn2Co2Sb4 and Zr2Mo2Fe4Sb4 induce lower thermal conductivities than NbFeSb. Finally, the calculated p-type (n-type) zT value of Nb4Mn2Co2Sb4 can reach 0.72 (0.62) at 1000 K, higher than that of pristine NbFeSb. Our results not only provide a new HH research system for experiments, but also provide a band engineering methodology for the preparation of HH thermoelectric materials with excellent performance.
资助项目	National Natural Science Foundation of China[11774347]
WOS关键词	PERFORMANCE ; PREDICTION ; TRANSPORT ; POWER
WOS研究方向	Chemistry ; Energy & Fuels ; Materials Science
语种	英语
出版者	ROYAL SOC CHEMISTRY
WOS记录号	WOS:000757472400001
资助机构	National Natural Science Foundation of China
内容类型	期刊论文
源URL	[http://ir.hfcas.ac.cn:8080/handle/334002/127945]
专题	中国科学院合肥物质科学研究院
通讯作者	Zhang, Yongsheng
作者单位	1.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, HFIPS, Hefei 230031, Peoples R China 2.Qufu Normal Univ, Adv Res Inst Multidisciplinary Sci, Qufu 273165, Shandong, Peoples R China 3.Leibniz IFW Dresden, Inst Theoret Solid State Phys, D-01069 Dresden, Germany 4.Univ Sci & Technol China, Sci Isl Branch, Grad Sch, Hefei 230026, Peoples R China
推荐引用方式 GB/T 7714	Ti, Zhuoyang,Guo, Shuping,Zhang, Xuemei,et al. Thermoelectric property enhancement by merging bands in NbFeSb-based half-Heusler mixtures[J]. JOURNAL OF MATERIALS CHEMISTRY A,2022,10.
APA	Ti, Zhuoyang,Guo, Shuping,Zhang, Xuemei,Li, Jingyu,&Zhang, Yongsheng.(2022).Thermoelectric property enhancement by merging bands in NbFeSb-based half-Heusler mixtures.JOURNAL OF MATERIALS CHEMISTRY A,10.
MLA	Ti, Zhuoyang,et al."Thermoelectric property enhancement by merging bands in NbFeSb-based half-Heusler mixtures".JOURNAL OF MATERIALS CHEMISTRY A 10(2022).