Prediction of improved thermoelectric performance by ordering in double half-Heusler materials

doi:10.1039/d0ta08364j

	Prediction of improved thermoelectric performance by ordering in double half-Heusler materials
	Guo, Shuping 1,3,5; Liu, Zihang 4; Feng, Zhenzhen 2; Jia, Tiantian 1,3; Anand, Shashwat 5; Snyder, G. Jeffrey 5; Zhang, Yongsheng 1,3
刊名	JOURNAL OF MATERIALS CHEMISTRY A
	2020-11-28
卷号	8
ISSN号	2050-7488
DOI	10.1039/d0ta08364j
通讯作者	Snyder, G. Jeffrey(jeff.snyder@northwestern.edu) ; Zhang, Yongsheng(yshzhang@theory.issp.ac.cn)
英文摘要	Many cobalt (Co)-based 18-electron half-Heusler compounds usually exhibit good thermoelectric properties. Due to the increasing scarcity of Co, replacing Co with Fe and Ni to form double half-Heusler compounds is an effective strategy to form stable nominal 18-electron ground states and eliminate the need for Co. We investigate here the phase stability of three double half-Heusler systems (TiFe1-xNixSb, ZrFe1-xNixBi and VFe1-xNixGe) through density-functional theory combined with a cluster expansion method. Two stable ground state ordered structures (Ti4Fe2Ni2Sb4 and V4Fe2Ni2Ge4) are identified. Based on the calculations of electronic and phonon structures, we find that the two ordered structures can maintain the excellent electrical properties of pristine half-Heusler compounds but with low thermal conductivity as found experimentally. The p-type (n-type) zT values of Ti4Fe2Ni2Sb4 and V4Fe2Ni2Ge4 are predicted to reach 1.75 (0.64) and 1.33 (0.95), respectively. Our work not only provides promising double half-Heusler candidates for further experimental investigation but also suggests that forming ordered structures instead of solid solution is an efficient method to achieve excellent thermoelectric properties in double half-Heusler systems.
资助项目	National Natural Science Foundation of China[11774347] ; Accelerated Discovery of Compositionally Complex Alloys for Direct Thermal Energy Conversion award[DE-AC02-76SF00515] ; U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy (EERE) ; China Scholarship Council (CSC)
WOS关键词	BOLTZMANN TRANSPORT-EQUATION ; THERMAL-CONDUCTIVITY ; SOLVER
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:000590158400040
资助机构	National Natural Science Foundation of China ; Accelerated Discovery of Compositionally Complex Alloys for Direct Thermal Energy Conversion award ; U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy (EERE) ; China Scholarship Council (CSC)
内容类型	期刊论文
源URL	[http://ir.hfcas.ac.cn:8080/handle/334002/105277]
专题	中国科学院合肥物质科学研究院
通讯作者	Snyder, G. Jeffrey; 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.Henan Univ, 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.Natl Inst Mat Sci NIMS, WPI Ctr Mat Nanoarchitecton WPI MANA, Namiki 1-1, Tsukuba, Ibaraki 3050044, Japan 5.Northwestern Univ, Dept Mat Sci & Engn, Evanston, IL 60208 USA
推荐引用方式 GB/T 7714	Guo, Shuping,Liu, Zihang,Feng, Zhenzhen,et al. Prediction of improved thermoelectric performance by ordering in double half-Heusler materials[J]. JOURNAL OF MATERIALS CHEMISTRY A,2020,8.
APA	Guo, Shuping.,Liu, Zihang.,Feng, Zhenzhen.,Jia, Tiantian.,Anand, Shashwat.,...&Zhang, Yongsheng.(2020).Prediction of improved thermoelectric performance by ordering in double half-Heusler materials.JOURNAL OF MATERIALS CHEMISTRY A,8.
MLA	Guo, Shuping,et al."Prediction of improved thermoelectric performance by ordering in double half-Heusler materials".JOURNAL OF MATERIALS CHEMISTRY A 8(2020).