The "electron crystal" behavior in copper chalcogenides Cu2X (X = Se, S)
文献类型：期刊论文
| 作者 | Sun, Yongxing1,2,3; Xi, Lili1,3; Yang, Jiong1; Wu, Lihua1; Shi, Xun3; Chen, Lidong3; Snyder, Jeffrey4; Yang, Jihui5; Zhang, Wenqing1,2 |
| 刊名 | JOURNAL OF MATERIALS CHEMISTRY A
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| 出版日期 | 2017 |
| 卷号 | 5期号:10页码:5098-5105 |
| 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. |
| WOS标题词 | Science & Technology ; Physical Sciences ; Technology |
| 类目[WOS] | Chemistry, Physical ; Energy & Fuels ; Materials Science, Multidisciplinary |
| 研究领域[WOS] | Chemistry ; Energy & Fuels ; Materials Science |
| 关键词[WOS] | HIGH THERMOELECTRIC PERFORMANCE ; PLANE-WAVE ; TRANSPORT-PROPERTIES ; FILLED SKUTTERUDITES ; ENHANCEMENT ; COMPOUND ; MOBILITY ; SELENIDE ; NI |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000396146900040 |
| 源URL | [http://ir.sic.ac.cn/handle/331005/23558]  |
| 专题 | 上海硅酸盐研究所_高性能陶瓷和超微结构国家重点实验室_期刊论文 |
| 作者单位 | 1.Shanghai Univ, Mat Genome Inst, Shanghai 200444, Peoples R China 2.Shanghai Univ, Sch Mat Sci & Engn, Shanghai 200444, Peoples R China 3.Chinese Acad Sci, Shanghai Inst Ceram, State Key Lab High Performance Ceram & Superfine, Shanghai 200050, Peoples R China 4.Northwestern Univ, Dept Mat Sci & Engn, Evanston, IL 60208 USA 5.Univ Washington, Mat Sci & Engn Dept, Seattle, WA 98195 USA |
| 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. |
入库方式： OAI收割
来源：上海硅酸盐研究所
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