中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
Electronic structure as a guide in screening for potential thermoelectrics: Demonstration for half-Heusler compounds

文献类型:期刊论文

作者Feng, Zhenzhen1,2,3; Fu, Yuhao3; Putatunda, Aditya3; Zhan, Yongsheng1,2; Singh, David J.3,4
刊名PHYSICAL REVIEW B
出版日期2019-08-12
ISSN号2469-9950
DOI10.1103/PhysRevB.100.085202
英文摘要

We adopt a high-throughput search strategy that begins with electronic structure features to screen a set of half-Heusler compounds for thermoelectric performance. This is motivated by the contradictory electrical transport requirements, specifically high electrical conductivity sigma and high thermopower S for obtaining high figure of merit ZT. We use an electronic fitness function that measures the extent to which a specific band structure decouples sigma and S for this purpose. We then perform detailed, more costly, calculations of thermal conductivity and electrical properties for those compounds that have a high electronic fitness. This provides an efficient method for identifying promising compounds from a set of candidates. We apply this to a set of 75 previously studied half-Heusler compounds. The approach identifies several compounds as having potential as thermoelectric materials. Importantly, these include not only some previously identified candidates, but also some other compounds that had not been identified previously using other screening methods.

WOS关键词TOPOLOGICAL INSULATORS ; TRANSPORT ; POWER ; PERFORMANCE ; CONVERSION ; EFFICIENT ; CRYSTALS ; HEAT ; SR ; BA
资助项目U.S. Department of Energy, Office of Science, Basic Energy Sciences[DE-SC0019114] ; National Science Foundation of China[11774347] ; China Scholarship Council (CSC)
WOS研究方向Materials Science ; Physics
语种英语
WOS记录号WOS:000480389100006
出版者AMER PHYSICAL SOC
资助机构U.S. Department of Energy, Office of Science, Basic Energy Sciences ; National Science Foundation of China ; China Scholarship Council (CSC)
源URL[http://ir.hfcas.ac.cn:8080/handle/334002/73870]  
专题合肥物质科学研究院_中科院固体物理研究所
通讯作者Zhan, Yongsheng
作者单位1.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Anhui, Peoples R China
2.Univ Sci & Technol China, Sci Isl Branch, Grad Sch, Hefei 230026, Anhui, Peoples R China
3.Univ Missouri, Dept Phys & Astron, Columbia, MO 65211 USA
4.Univ Missouri, Dept Chem, Columbia, MO 65211 USA
推荐引用方式
GB/T 7714
Feng, Zhenzhen,Fu, Yuhao,Putatunda, Aditya,et al. Electronic structure as a guide in screening for potential thermoelectrics: Demonstration for half-Heusler compounds[J]. PHYSICAL REVIEW B,2019.
APA Feng, Zhenzhen,Fu, Yuhao,Putatunda, Aditya,Zhan, Yongsheng,&Singh, David J..(2019).Electronic structure as a guide in screening for potential thermoelectrics: Demonstration for half-Heusler compounds.PHYSICAL REVIEW B.
MLA Feng, Zhenzhen,et al."Electronic structure as a guide in screening for potential thermoelectrics: Demonstration for half-Heusler compounds".PHYSICAL REVIEW B (2019).

入库方式: OAI收割

来源:合肥物质科学研究院

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