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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
发表期刊IUCRJ
ISSN2052-2525
卷号4页码:476
摘要The 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记录号WOS:000405296500019
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被引频次:14[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.sic.ac.cn/handle/331005/26666
专题中国科学院上海硅酸盐研究所
作者单位1.[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
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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.
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