SIC OpenIR
Crystal structure across the beta to alpha phase transition in thermoelectric Cu2-xSe
Eikeland, Espen; Blichfeld, Anders B.; Borup, Kasper A.; Zhao, Kunpeng2; Overgaard, Jacob; Shi, Xun2; Chen, Lidong2; Iversen, Bo B.
2017
Source PublicationIUCRJ
ISSN2052-2525
Volume4Pages:476
AbstractThe crystal structure uniquely imparts the specific properties of a material, and thus provides the starting point for any quantitative understanding of thermoelectric properties. Cu2-xSe is an intensely studied high performing, non-toxic and cheap thermoelectric material, and here for the first time, the average structure of beta-Cu2-xSe is reported based on analysis of multitemperature single-crystal X-ray diffraction data. It consists of Se-Cu layers with additional copper between every alternate layer. The structural changes during the peculiar zT enhancing phase transition mainly consist of changes in the inter-layer distance coupled with subtle Cu migration. Just prior to the transition the structure exhibits strong negative thermal expansion due to the reordering of Cu atoms, when approached from low temperatures. The phase transition is fully reversible and group-subgroup symmetry relations are derived that relate the low-temperature beta-phase to the high-temperature alpha-phase. Weak superstructure reflections are observed and a possible Cu ordering is proposed. The structural rearrangement may have a significant impact on the band structure and the Cu rearrangement may also be linked to an entropy increase. Both factors potentially contribute to the extraordinary zT enhancement across the phase transition.
DOI10.1107/S2052252517005553
WOS IDWOS:000405296500019
Citation statistics
Cited Times:18[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.sic.ac.cn/handle/331005/26666
Collection中国科学院上海硅酸盐研究所
Affiliation1.[Eikeland, Espen; Blichfeld, Anders B.; Borup, Kasper A.; Overgaard, Jacob; Iversen, Bo B.] Aarhus Univ, Dept Chem & Interdisciplinary Nanosci Ctr iNANO, Ctr Mat Crystallog, Langelandsgade 140, DK-8000 Aarhus, Denmark
2.Borup, Kasper A.] Natl Renewable Energy Lab, 15013 Denver W Pkwy, Golden, CO 80401 USA
3.Chinese Acad Sci, Shanghai Inst Ceram, State Key Lab High Performance Ceram & Superfine, 1295 Dingxi Rd, Shanghai 200050, Peoples R China
Recommended Citation
GB/T 7714
Eikeland, Espen,Blichfeld, Anders B.,Borup, Kasper A.,et al. Crystal structure across the beta to alpha phase transition in thermoelectric Cu2-xSe[J]. IUCRJ,2017,4:476.
APA Eikeland, Espen.,Blichfeld, Anders B..,Borup, Kasper A..,Zhao, Kunpeng.,Overgaard, Jacob.,...&Iversen, Bo B..(2017).Crystal structure across the beta to alpha phase transition in thermoelectric Cu2-xSe.IUCRJ,4,476.
MLA Eikeland, Espen,et al."Crystal structure across the beta to alpha phase transition in thermoelectric Cu2-xSe".IUCRJ 4(2017):476.
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Eikeland, Espen]'s Articles
[Blichfeld, Anders B.]'s Articles
[Borup, Kasper A.]'s Articles
Baidu academic
Similar articles in Baidu academic
[Eikeland, Espen]'s Articles
[Blichfeld, Anders B.]'s Articles
[Borup, Kasper A.]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Eikeland, Espen]'s Articles
[Blichfeld, Anders B.]'s Articles
[Borup, Kasper A.]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.