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High thermoelectric performance in complex phosphides enabled by stereochemically active lone pair electrons

文献类型：期刊论文

作者Shen, Xingchen1,7,8; Xia, Yi2; Wang, Guiwen3; Zhou, Fei4; Ozolins, Vidvuds5,6; Lu, Xu1; Wang, Guoyu7,8; Zhou, Xiaoyuan1,3
刊名JOURNAL OF MATERIALS CHEMISTRY A
出版日期2018-12-28
卷号6期号:48页码:24877-24884
ISSN号2050-7488
DOI10.1039/c8ta08448c
通讯作者Lu, Xu(luxu@cqu.edu.cn) ; Wang, Guoyu(guoyuw@cigit.ac.cn) ; Zhou, Xiaoyuan(xiaoyuan2013@cqu.edu.cn)
英文摘要We propose a new strategy to design high performance thermoelectric materials with stereochemically active lone pair electrons. This novel concept is experimentally demonstrated in the cluster compounds Ag6Ge10(1-x)Ga10xP12 with x = 0.0, 0.01, 0.03, 0.04. A maximum power factor of 13 W cm(-1) K-2 is achieved after optimizing carrier concentration. Density functional theory calculations reveal that the stereochemically active lone pair electrons from s orbitals of Ge give rise to a peak in the density of states near the valence band maximum, a feature that is beneficial for achieving a high power factor. Experimental results also confirm the theoretically predicted relatively low thermal conductivity of about 1 W m(-1) K-1 arising from the rattling vibrations associated with Ag-6 clusters, which create low-frequency localized optical phonons in the acoustic region and thus enable strong anharmonic phonon scattering. The highest zT value attained here is 0.65 at 723 K for the x = 0.03 sample, a record high value for polycrystalline phosphide and still with significant potential for optimization.
资助项目National Natural Science Foundation of China[51772035] ; National Natural Science Foundation of China[11674040] ; National Natural Science Foundation of China[51672270] ; Fundamental Research Funds for the Central Universities[106112017CDJQJ308821] ; Fundamental Research Funds for the Central Universities[106112016CDJZR308808] ; Fundamental Research Funds for the Central Universities[2018CDYJSY0055] ; CSC scholarship ; Key Research Program for Frontier Sciences, CAS[QYZDB-SSW-SLH016] ; US DOE by Lawrence Livermore National Laboratory[DE-AC52-07NA27344] ; US Department of Energy, Office of Science, Basic Energy Sciences[DE-FG02-07ER46433] ; Office of Science of the US Department of Energy[DE-AC02-05CH11231]
WOS研究方向Chemistry ; Energy & Fuels ; Materials Science
语种英语
出版者ROYAL SOC CHEMISTRY
WOS记录号WOS:000453550700019
源URL[http://119.78.100.138/handle/2HOD01W0/7207]  
专题中国科学院重庆绿色智能技术研究院
通讯作者Lu, Xu; Wang, Guoyu; Zhou, Xiaoyuan
作者单位1.Chongqing Univ, Chongqing Key Lab Soft Condensed Matter Phys & Sm, Coll Phys, Chongqing 401331, Peoples R China
2.Northwestern Univ, Dept Mat Sci & Engn, Evanston, IL 60208 USA
3.Chongqing Univ, Analyt & Testing Ctr, Chongqing 401331, Peoples R China
4.Lawrence Livermore Natl Lab, Phys & Life Sci Directorate, Livermore, CA 94550 USA
5.Yale Univ, Dept Appl Phys, New Haven, CT 06511 USA
6.Yale Univ, Energy Sci Inst, West Haven, CT 06516 USA
7.Chinese Acad Sci, Chongqing Inst Green & Intelligent Technol, Chongqing 400714, Peoples R China
8.Univ Chinese Acad Sci, Beijing 100044, Peoples R China
推荐引用方式
GB/T 7714		 Shen, Xingchen,Xia, Yi,Wang, Guiwen,et al. High thermoelectric performance in complex phosphides enabled by stereochemically active lone pair electrons[J]. JOURNAL OF MATERIALS CHEMISTRY A,2018,6(48):24877-24884.
APA Shen, Xingchen.,Xia, Yi.,Wang, Guiwen.,Zhou, Fei.,Ozolins, Vidvuds.,...&Zhou, Xiaoyuan.(2018).High thermoelectric performance in complex phosphides enabled by stereochemically active lone pair electrons.JOURNAL OF MATERIALS CHEMISTRY A,6(48),24877-24884.
MLA Shen, Xingchen,et al."High thermoelectric performance in complex phosphides enabled by stereochemically active lone pair electrons".JOURNAL OF MATERIALS CHEMISTRY A 6.48(2018):24877-24884.

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来源：重庆绿色智能技术研究院

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