Cu3ErTe3: a new promising thermoelectric material predicated by high-throughput screening

doi:10.1016/j.mtphys.2020.100180

SIC OpenIR

	Cu3ErTe3: a new promising thermoelectric material predicated by high-throughput screening
	Wang, T; Xiong, Y; Wang, Y; Qiu, P; Song, Q; Zhao, K; Yang, J; Xiao, J; Shi, X; Chen, L
	2020-03-01
Source Publication	MATERIALS TODAY PHYSICS
ISSN	2542-5293
Subtype	Article
Abstract	Discovering new high-performance thermoelectric (TE) materials is an eternal pursuit in TE community. Searching materials with heavy average atomic mass to realize intrinsically low lattice thermal conductivity is an effective strategy to discover novel promising TE materials. In this article, by using high-throughput screening, Cu3ErTe3 with heavy average atomic mass is screened out of the 27,782 entries with band gaps in the Materials Informatics Platform as a potential high-performance TE material. In experiment, a series of phase pure Cu3ErTe3-based samples are synthesized. Being consistent with the predication, Cu3ErTe3 has a low speed of sound of 2151 m s(-1) and an intrinsically low lattice thermal conductivity of 1.2 W m(-1) K-1 at 300 K. Meanwhile, the moderate band gap of Cu3ErTe3 enables decent electrical transport properties. Finally, a peak figure of merit around unit at 900 K is achieved for Ag-alloyed Cu3ErTe3. Beyond the present Cu(3)LnTe(3) (Ln = rare earth metal) compounds, other compounds predicated by the high-throughput screening, such as Cu3La3Bi4, Cu(3)Ln(7)Te(12) (Ln = Tb, Dy, Ho, and Er), Cu2HfTe3, and Cu3Nd3Sb4, might also possess excellent TE performance. This work opens a door to a large family of new potential high-performance TE materials that have not been investigated for TEs. (c) 2020 Elsevier Ltd. All rights reserved.
DOI	10.1016/j.mtphys.2020.100180
WOS Keyword	ULTRALOW THERMAL-CONDUCTIVITY ; CRYSTAL-STRUCTURE ; PERFORMANCE ; FIGURE ; MERIT ; CONVERGENCE ; BANDS
Language	英语
WOS Research Area	Materials Science ; Physics
Publisher	ELSEVIER
Citation statistics	Cited Times:7[WOS] [WOS Record] [Related Records in WOS]
Document Type	期刊论文
Identifier	http://ir.sic.ac.cn/handle/331005/28247
Collection	中国科学院上海硅酸盐研究所
Recommended Citation GB/T 7714	Wang, T,Xiong, Y,Wang, Y,et al. Cu3ErTe3: a new promising thermoelectric material predicated by high-throughput screening[J]. MATERIALS TODAY PHYSICS,2020.
APA	Wang, T.,Xiong, Y.,Wang, Y.,Qiu, P.,Song, Q.,...&Chen, L.(2020).Cu3ErTe3: a new promising thermoelectric material predicated by high-throughput screening.MATERIALS TODAY PHYSICS.
MLA	Wang, T,et al."Cu3ErTe3: a new promising thermoelectric material predicated by high-throughput screening".MATERIALS TODAY PHYSICS (2020).

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