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The microscopic origin of low thermal conductivity for enhanced thermoelectric performance of Yb doped MgAgSb

文献类型：期刊论文

作者Liu, Zihang1,2,3; Zhang, Yongsheng4,5; Mao, Jun2,3,6; Gao, Weihong7,8; Wang, Yumei9; Shuai, Jing2,3; Cai, Wei7,8; Sui, Jiehe1; Ren, Zhifeng2,3
刊名ACTA MATERIALIA
出版日期2017-04-15
卷号128期号:无页码:227-234
关键词Thermoelectric Performance Dft Calculations Low Lattice Thermal Conductivity Mgagsb Yb Doping
DOI10.1016/j.actamat.2017.02.015
文献子类Article
英文摘要An in-depth understanding of the origin of low lattice thermal conductivity K-lat is considered to be the prerequisite for developing and designing high thermoelectric performance materials. However, the microscopic mechanism of low K-lat for alpha-MgAgSb has not been fully elaborated. Here we first thoroughly unveil the underlying mechanism using density functional theory (DFT) calculations. It is demonstrated that the unique lattice dynamic properties of alpha-MgAgSb contribute to the low K-lat, including a large number of optical branches, weak chemical bonding, the strong anharmonic coupling between longitudinal acoustic (LA) and longitudinal optical (LO) branches, high anharmonic behavior of LO branch. Nanostructuring has an effect in decreasing the lattice thermal conductivity due to the high density of boundaries and defects. Most importantly, Yb doping on the Mg site is chosen to optimize carrier concentration and simultaneously create strong point-defect phonon scattering. Collectively, a peak ZT similar to 1.4 at 550 K and average ZT similar to 1.2 from 300 K to 550 K have been achieved, which further demonstrates the realistic prospect of MgAgSb based thermoelectric materials for low-temperature waste heat harvesting. (C) 2017 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
WOS关键词ENERGY-CONVERSION EFFICIENCY ; ALPHA-MGAGSB ; PHONON-SCATTERING ; POWER-GENERATION ; BAND CONVERGENCE ; FIGURE ; MERIT ; SUBSTITUTION ; OXYSELENIDES ; BICUSEO
WOS研究方向Materials Science ; Metallurgy & Metallurgical Engineering
语种英语
WOS记录号WOS:000397692600023
资助机构Solid State Solar Thermal Energy Conversion Center (S3TEC) ; Solid State Solar Thermal Energy Conversion Center (S3TEC) ; Solid State Solar Thermal Energy Conversion Center (S3TEC) ; Solid State Solar Thermal Energy Conversion Center (S3TEC) ; Energy Frontier Research Center - U.S. Department of Energy, Office of Science, Office of Basic Energy Science(DE-SCOO 01299) ; Energy Frontier Research Center - U.S. Department of Energy, Office of Science, Office of Basic Energy Science(DE-SCOO 01299) ; Energy Frontier Research Center - U.S. Department of Energy, Office of Science, Office of Basic Energy Science(DE-SCOO 01299) ; Energy Frontier Research Center - U.S. Department of Energy, Office of Science, Office of Basic Energy Science(DE-SCOO 01299) ; National Natural Science Foundation Of China(51471061 ; National Natural Science Foundation Of China(51471061 ; National Natural Science Foundation Of China(51471061 ; National Natural Science Foundation Of China(51471061 ; Major/Innovative Program of Development Foundation of Hefei Center for Physical Science and Technology(2014FXCX001) ; Major/Innovative Program of Development Foundation of Hefei Center for Physical Science and Technology(2014FXCX001) ; Major/Innovative Program of Development Foundation of Hefei Center for Physical Science and Technology(2014FXCX001) ; Major/Innovative Program of Development Foundation of Hefei Center for Physical Science and Technology(2014FXCX001) ; 51271069 ; 51271069 ; 51271069 ; 51271069 ; 11474283) ; 11474283) ; 11474283) ; 11474283) ; Solid State Solar Thermal Energy Conversion Center (S3TEC) ; Solid State Solar Thermal Energy Conversion Center (S3TEC) ; Solid State Solar Thermal Energy Conversion Center (S3TEC) ; Solid State Solar Thermal Energy Conversion Center (S3TEC) ; Energy Frontier Research Center - U.S. Department of Energy, Office of Science, Office of Basic Energy Science(DE-SCOO 01299) ; Energy Frontier Research Center - U.S. Department of Energy, Office of Science, Office of Basic Energy Science(DE-SCOO 01299) ; Energy Frontier Research Center - U.S. Department of Energy, Office of Science, Office of Basic Energy Science(DE-SCOO 01299) ; Energy Frontier Research Center - U.S. Department of Energy, Office of Science, Office of Basic Energy Science(DE-SCOO 01299) ; National Natural Science Foundation Of China(51471061 ; National Natural Science Foundation Of China(51471061 ; National Natural Science Foundation Of China(51471061 ; National Natural Science Foundation Of China(51471061 ; Major/Innovative Program of Development Foundation of Hefei Center for Physical Science and Technology(2014FXCX001) ; Major/Innovative Program of Development Foundation of Hefei Center for Physical Science and Technology(2014FXCX001) ; Major/Innovative Program of Development Foundation of Hefei Center for Physical Science and Technology(2014FXCX001) ; Major/Innovative Program of Development Foundation of Hefei Center for Physical Science and Technology(2014FXCX001) ; 51271069 ; 51271069 ; 51271069 ; 51271069 ; 11474283) ; 11474283) ; 11474283) ; 11474283)
源URL[http://ir.hfcas.ac.cn:8080/handle/334002/32950]  
专题合肥物质科学研究院_中科院固体物理研究所
作者单位1.Harbin Inst Technol, State Key Lab Adv Welding & Joining, Harbin 150001, Peoples R China
2.Univ Houston, Dept Phys, Houston, TX 77204 USA
3.Univ Houston, TcSUH, Houston, TX 77204 USA
4.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Peoples R China
5.Univ Sci & Technol China, Hefei 230026, Peoples R China
6.Univ Houston, Dept Mech Engn, Houston, TX 77204 USA
7.Harbin Inst Technol, Natl Key Lab Precis Hot Proc Met, Harbin 150001, Peoples R China
8.Harbin Inst Technol, Sch Mat Sci & Engn, Harbin 150001, Peoples R China
9.Chinese Acad Sci, Inst Phys, Beijing Natl Lab Condensed Matter Phys, POB 603, Beijing 100190, Peoples R China
推荐引用方式
GB/T 7714		 Liu, Zihang,Zhang, Yongsheng,Mao, Jun,et al. The microscopic origin of low thermal conductivity for enhanced thermoelectric performance of Yb doped MgAgSb[J]. ACTA MATERIALIA,2017,128(无):227-234.
APA Liu, Zihang.,Zhang, Yongsheng.,Mao, Jun.,Gao, Weihong.,Wang, Yumei.,...&Ren, Zhifeng.(2017).The microscopic origin of low thermal conductivity for enhanced thermoelectric performance of Yb doped MgAgSb.ACTA MATERIALIA,128(无),227-234.
MLA Liu, Zihang,et al."The microscopic origin of low thermal conductivity for enhanced thermoelectric performance of Yb doped MgAgSb".ACTA MATERIALIA 128.无(2017):227-234.

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来源：合肥物质科学研究院

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