The “electron crystal” behavior in copper chalcogenides Cu2X (X = Se, S)

doi:10.1039/c6ta10725g

	The “electron crystal” behavior in copper chalcogenides Cu2X (X = Se, S)
	Sun, Yongxing 1,2,3; Xi, Lili 1,3; Yang, Jiong 1; Wu, Lihua 1; Shi, Xun 3; Chen, Lidong 3; Snyder, Jeffrey 4; Yang, Jihui 5; Zhang, Wenqing 1,2
刊名	Journal of Materials Chemistry A
	2017
卷号	5 期号:10 页码:5098-5105
ISSN号	20507488
DOI	10.1039/c6ta10725g
英文摘要	The electrical transport properties of the emerging thermoelectric Cu2Se are exceptionally good; this is unexpected considering the strong disordering or liquid-like structure of the Cu sublattice which normally leads to poor electrical conductivity. Via first principles calculations, however, we find that the structural variations on the Cu sites have minor effects on the band-edge electronic states and electrical transport properties. In particular, the Cu vacancies affect very little the edge states of the valence band for the low-temperature ordered Cu2Se phase, except for shifting the Fermi levels. The feature is also applicable to the high temperature liquid-like phase with copper vacancies and disorder. The calculated Seebeck coefficient and its carrier concentration dependence are consistent with available experiments and confirm the band rigidity. The results imply that the electrical transport is predominantly determined by the face centered cubic Se sublattice in Cu2Se. Although the lattice thermal conductivity is minimized by the disordered Cu sublattice with “Phonon Liquid” behavior, the electron transport is maintained by the ordered Se sublattice, which provides the “Electron Crystal” characteristic. The feature whereby Cu has a minor effect on the electrical transport can also be found in other copper chalcogenides such as Cu2S, also shown in this study. © The Royal Society of Chemistry.
内容类型	期刊论文
源URL	[http://ir.sic.ac.cn/handle/331005/25634]
专题	中国科学院上海硅酸盐研究所
作者单位	1.Materials Genome Institute, Shanghai University, Shanghai; 200444, China; 2.School of Materials Science and Engineering, Shanghai University, Shanghai; 200444, China; 3.State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai; 200050, China; 4.Department of Materials Science and Engineering, Northwestern University, Evanston; IL; 60208, United States; 5.Material Science and Engineering Department, University of Washington, Seattle; WA; 98195, United States
推荐引用方式 GB/T 7714	Sun, Yongxing,Xi, Lili,Yang, Jiong,et al. The “electron crystal” behavior in copper chalcogenides Cu2X (X = Se, S)[J]. Journal of Materials Chemistry A,2017,5(10):5098-5105.
APA	Sun, Yongxing.,Xi, Lili.,Yang, Jiong.,Wu, Lihua.,Shi, Xun.,...&Zhang, Wenqing.(2017).The “electron crystal” behavior in copper chalcogenides Cu2X (X = Se, S).Journal of Materials Chemistry A,5(10),5098-5105.
MLA	Sun, Yongxing,et al."The “electron crystal” behavior in copper chalcogenides Cu2X (X = Se, S)".Journal of Materials Chemistry A 5.10(2017):5098-5105.