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
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出版日期 | 2019-08-12 |
ISSN号 | 2469-9950 |
DOI | 10.1103/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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