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DOI | 10.1038/s41467-017-01038-w |
Designing chemical analogs to PbTe with intrinsic high band degeneracy and low lattice thermal conductivity | |
He, Jiangang1; Xia, Yi1; Naghavi, S. Shahab2; Ozolins, Vidvuds3,4; Wolverton, Chris1 | |
2019-02-12 | |
发表期刊 | NATURE COMMUNICATIONS |
ISSN | 2041-1723 |
出版年 | 2019 |
卷号 | 10 |
文章类型 | Article |
语种 | 英语 |
国家 | USA; Iran |
英文摘要 | High-efficiency thermoelectric materials require simultaneously high power factors and low thermal conductivities. Aligning band extrema to achieve high band degeneracy, as realized in PbTe, is one of the most efficient approaches to enhance power factor. However, this approach usually relies on band structure engineering, e.g., via chemical doping or strain. By employing first-principles methods with explicit computation of phonon and carrier lifetimes, here we show two full-Heusler compounds Li2TlBi and Li2InBi have exceptionally high power factors and low lattice thermal conductivities at room temperature. The expanded rock-salt sublattice of these compounds shifts the valence band maximum to the middle of the Sigma line, increasing the band degeneracy by a factor of three. Meanwhile, resonant bonding in the PbTe-like sublattice and soft Tl-Bi (In-Bi) bonding interaction is responsible for intrinsic low lattice thermal conductivities. Our results present an alternative strategy of designing high performance thermoelectric materials. |
领域 | 资源环境 |
收录类别 | SCI-E |
WOS记录号 | WOS:000458398900013 |
WOS关键词 | HIGH THERMOELECTRIC PERFORMANCE ; HIGH-POWER FACTOR ; HEUSLER COMPOUNDS ; HALF-HEUSLER ; CONVERGENCE ; COSB3 |
WOS类目 | Multidisciplinary Sciences |
WOS研究方向 | Science & Technology - Other Topics |
URL | 查看原文 |
引用统计 | |
文献类型 | 期刊论文 |
条目标识符 | http://119.78.100.173/C666/handle/2XK7JSWQ/203473 |
专题 | 资源环境科学 |
作者单位 | 1.Northwestern Univ, Dept Mat Sci & Engn, Evanston, IL 60208 USA; 2.Shahid Beheshti Univ, GC, Dept Phys & Computat Chem, Tehran 1983969411, Iran; 3.Yale Univ, Dept Appl Phys, New Haven, CT 06520 USA; 4.Yale Energy Sci Inst, West Haven, CT 06516 USA |
推荐引用方式 GB/T 7714 | He, Jiangang,Xia, Yi,Naghavi, S. Shahab,et al. Designing chemical analogs to PbTe with intrinsic high band degeneracy and low lattice thermal conductivity[J]. NATURE COMMUNICATIONS,2019,10. |
APA | He, Jiangang,Xia, Yi,Naghavi, S. Shahab,Ozolins, Vidvuds,&Wolverton, Chris.(2019).Designing chemical analogs to PbTe with intrinsic high band degeneracy and low lattice thermal conductivity.NATURE COMMUNICATIONS,10. |
MLA | He, Jiangang,et al."Designing chemical analogs to PbTe with intrinsic high band degeneracy and low lattice thermal conductivity".NATURE COMMUNICATIONS 10(2019). |
条目包含的文件 | 条目无相关文件。 |
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