New insight into the material parameter B to understand the enhanced thermoelectric performance of Mg2Sn1-x-yGexSby
Abstract
Historically, a material parameter B incorporating weighted mobility and lattice thermal conductivity has guided the exploration of novel thermoelectric materials. However, the conventional definition of B neglects the bipolar effect which can dramatically change the thermoelectric energy conversion efficiency at high temperatures. A generalized material parameter B* is derived, which connects weighted mobility, lattice thermal conductivity, and the band gap. Based on the new parameter B*, we explain the successful tuning of the electron and phonon transport in Mg2Sn1-x-yGexSby, with an improved ZT value from 0.6 in Mg2Sn0.99Sb0.01 to 1.4 in Mg2Sn0.73Ge0.25Sb0.02. We uncover that the Ge alloying approach simultaneously improves all the key variables in the material parameter B*, with an ~25% enhancement in the weighted mobility, ~27% band gap widening, and ~50% reduction in the lattice thermal conductivity. We show that a higher generalized parameter B* leads to a higher optimized ZT in Mg2Sn0.73Ge0.25Sb0.02, and some common thermoelectric materials. The new parameter B* provides a better characterization of material's thermoelectric transport, particularly at high temperatures, and therefore can facilitate the search for good thermoelectric materials.
- Authors:
-
- Univ. of Houston, TX (United States)
- Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
- Publication Date:
- Research Org.:
- Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States); Energy Frontier Research Centers (EFRC) (United States). Solid-State Solar-Thermal Energy Conversion Center (S3TEC)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1371019
- Grant/Contract Number:
- SC0001299; FG02-09ER46577
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Energy & Environmental Science
- Additional Journal Information:
- Journal Volume: 9; Journal Issue: 2; Journal ID: ISSN 1754-5692
- Publisher:
- Royal Society of Chemistry
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Citation Formats
Liu, Weishu, Zhou, Jiawei, Jie, Qing, Li, Yang, Kim, Hee Seok, Bao, Jiming, Chen, Gang, and Ren, Zhifeng. New insight into the material parameter B to understand the enhanced thermoelectric performance of Mg2Sn1-x-yGexSby. United States: N. p., 2015.
Web. doi:10.1039/C5EE02600H.
Liu, Weishu, Zhou, Jiawei, Jie, Qing, Li, Yang, Kim, Hee Seok, Bao, Jiming, Chen, Gang, & Ren, Zhifeng. New insight into the material parameter B to understand the enhanced thermoelectric performance of Mg2Sn1-x-yGexSby. United States. https://doi.org/10.1039/C5EE02600H
Liu, Weishu, Zhou, Jiawei, Jie, Qing, Li, Yang, Kim, Hee Seok, Bao, Jiming, Chen, Gang, and Ren, Zhifeng. Thu .
"New insight into the material parameter B to understand the enhanced thermoelectric performance of Mg2Sn1-x-yGexSby". United States. https://doi.org/10.1039/C5EE02600H. https://www.osti.gov/servlets/purl/1371019.
@article{osti_1371019,
title = {New insight into the material parameter B to understand the enhanced thermoelectric performance of Mg2Sn1-x-yGexSby},
author = {Liu, Weishu and Zhou, Jiawei and Jie, Qing and Li, Yang and Kim, Hee Seok and Bao, Jiming and Chen, Gang and Ren, Zhifeng},
abstractNote = {Historically, a material parameter B incorporating weighted mobility and lattice thermal conductivity has guided the exploration of novel thermoelectric materials. However, the conventional definition of B neglects the bipolar effect which can dramatically change the thermoelectric energy conversion efficiency at high temperatures. A generalized material parameter B* is derived, which connects weighted mobility, lattice thermal conductivity, and the band gap. Based on the new parameter B*, we explain the successful tuning of the electron and phonon transport in Mg2Sn1-x-yGexSby, with an improved ZT value from 0.6 in Mg2Sn0.99Sb0.01 to 1.4 in Mg2Sn0.73Ge0.25Sb0.02. We uncover that the Ge alloying approach simultaneously improves all the key variables in the material parameter B*, with an ~25% enhancement in the weighted mobility, ~27% band gap widening, and ~50% reduction in the lattice thermal conductivity. We show that a higher generalized parameter B* leads to a higher optimized ZT in Mg2Sn0.73Ge0.25Sb0.02, and some common thermoelectric materials. The new parameter B* provides a better characterization of material's thermoelectric transport, particularly at high temperatures, and therefore can facilitate the search for good thermoelectric materials.},
doi = {10.1039/C5EE02600H},
journal = {Energy & Environmental Science},
number = 2,
volume = 9,
place = {United States},
year = {Thu Nov 12 00:00:00 EST 2015},
month = {Thu Nov 12 00:00:00 EST 2015}
}
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Works referenced in this record:
Generalized Gradient Approximation Made Simple
journal, October 1996
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
Power Factor Enhancement by Modulation Doping in Bulk Nanocomposites
journal, June 2011
- Zebarjadi, Mona; Joshi, Giri; Zhu, Gaohua
- Nano Letters, Vol. 11, Issue 6
Improvement of Thermoelectric Performance of CoSb 3− x Te x Skutterudite Compounds by Additional Substitution of IVB-Group Elements for Sb
journal, December 2008
- Liu, Wei-Shu; Zhang, Bo-Ping; Zhao, Li-Dong
- Chemistry of Materials, Vol. 20, Issue 24
Raising the Thermoelectric Performance of p-Type PbS with Endotaxial Nanostructuring and Valence-Band Offset Engineering Using CdS and ZnS
journal, September 2012
- Zhao, Li-Dong; He, Jiaqing; Hao, Shiqiang
- Journal of the American Chemical Society, Vol. 134, Issue 39
Infrared Absorption of Magnesium Stannide
journal, February 1964
- Lipson, Herbert G.; Kahan, Alfred
- Physical Review, Vol. 133, Issue 3A
Good Thermoelectrics
book, January 1998
- Mahan, G. . D.
- Solid State Physics - Advances in Research and Applications
Highly effective thermoelectrics
journal, July 2006
- Zaitsev, V. K.; Fedorov, M. I.; Gurieva, E. A.
- Physical Review B, Vol. 74, Issue 4
Principles of thermoelectric devices
journal, June 1960
- Goldsmid, H. J.
- British Journal of Applied Physics, Vol. 11, Issue 6
Thermoelectric Property Studies on Cu-Doped n-type CuxBi2Te2.7Se0.3 Nanocomposites
journal, June 2011
- Liu, Wei-Shu; Zhang, Qinyong; Lan, Yucheng
- Advanced Energy Materials, Vol. 1, Issue 4, p. 577-587
The Thermoelectric Figure of Merit and its Relation to Thermoelectric Generators†
journal, July 1959
- Chasmar, R. P.; Stratton, R.
- Journal of Electronics and Control, Vol. 7, Issue 1
All-scale hierarchical thermoelectrics: MgTe in PbTe facilitates valence band convergence and suppresses bipolar thermal transport for high performance
journal, January 2013
- Zhao, L. D.; Wu, H. J.; Hao, S. Q.
- Energy & Environmental Science, Vol. 6, Issue 11
High thermoelectric performance by resonant dopant indium in nanostructured SnTe
journal, July 2013
- Zhang, Q.; Liao, B.; Lan, Y.
- Proceedings of the National Academy of Sciences, Vol. 110, Issue 33, p. 13261-13266
Convergence of electronic bands for high performance bulk thermoelectrics
journal, May 2011
- Pei, Yanzhong; Shi, Xiaoya; LaLonde, Aaron
- Nature, Vol. 473, Issue 7345, p. 66-69
Synthesis of Mg2Si1−xSnx solid solutions as thermoelectric materials by bulk mechanical alloying and hot pressing
journal, January 2007
- Song, R. B.; Aizawa, T.; Sun, J. Q.
- Materials Science and Engineering: B, Vol. 136, Issue 2-3
n-type thermoelectric material Mg 2 Sn 0.75 Ge 0.25 for high power generation
journal, March 2015
- Liu, Weishu; Kim, Hee Seok; Chen, Shuo
- Proceedings of the National Academy of Sciences, Vol. 112, Issue 11
Enhancement of Thermoelectric Efficiency in PbTe by Distortion of the Electronic Density of States
journal, July 2008
- Heremans, J. P.; Jovovic, V.; Toberer, E. S.
- Science, Vol. 321, Issue 5888, p. 554-557
Thermoelectric properties of highly efficient Bi-doped Mg 2 Si 1− x−y Sn x Ge y materials
journal, September 2014
- Khan, A. U.; Vlachos, N. V.; Hatzikraniotis, E.
- Acta Materialia, Vol. 77
Convergence of Conduction Bands as a Means of Enhancing Thermoelectric Performance of -Type Solid Solutions
journal, April 2012
- Liu, Wei; Tan, Xiaojian; Yin, Kang
- Physical Review Letters, Vol. 108, Issue 16
First-principles simulation of electron mean-free-path spectra and thermoelectric properties in silicon
journal, March 2015
- Qiu, Bo; Tian, Zhiting; Vallabhaneni, Ajit
- EPL (Europhysics Letters), Vol. 109, Issue 5
Kramers-Kronig analysis of reflection data
journal, August 1965
- Roessler, D. M.
- British Journal of Applied Physics, Vol. 16, Issue 8
Optical Properties of Si, Ge, and Sn from 0.6 to 11.0 eV at 77°K
journal, February 1969
- Scouler, W. J.
- Physical Review, Vol. 178, Issue 3
Suppressing the bipolar contribution to the thermoelectric properties of Mg 2 Si 0.4 Sn 0.6 by Ge substitution
journal, April 2015
- Zhang, Libin; Xiao, Penghao; Shi, Li
- Journal of Applied Physics, Vol. 117, Issue 15
In situ synthesis and thermoelectric properties of La-doped Mg 2 (Si, Sn) composites
journal, August 2008
- Zhang, Q.; He, J.; Zhao, X. B.
- Journal of Physics D: Applied Physics, Vol. 41, Issue 18
Thermoelectricity
journal, January 1984
- Tuomi, Donald
- Journal of The Electrochemical Society, Vol. 131, Issue 9
Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential
journal, June 2009
- Tran, Fabien; Blaha, Peter
- Physical Review Letters, Vol. 102, Issue 22
Enhanced thermoelectric property originating from additional carrier pocket in skutterudite compounds
journal, July 2008
- Liu, Wei-Shu; Zhao, Li-Dong; Zhang, Bo-Ping
- Applied Physics Letters, Vol. 93, Issue 4
Phonon conduction in PbSe, PbTe, and PbTe Se from first-principles calculations
journal, May 2012
- Tian, Zhiting; Garg, Jivtesh; Esfarjani, Keivan
- Physical Review B, Vol. 85, Issue 18
Material Design Considerations Based on Thermoelectric Quality Factor
book, January 2013
- Wang, Heng; Pei, Yanzhong; LaLonde, Aaron D.
- Thermoelectric Nanomaterials
Optimum band gap of a thermoelectric material
journal, February 1994
- Sofo, J. O.; Mahan, G. D.
- Physical Review B, Vol. 49, Issue 7
Effect of Silicon and Sodium on Thermoelectric Properties of Thallium-Doped Lead Telluride-Based Materials
journal, April 2012
- Zhang, Qinyong; Wang, Hengzhi; Zhang, Qian
- Nano Letters, Vol. 12, Issue 5
Nanostructured Thermoelectrics: Big Efficiency Gains from Small Features
journal, July 2010
- Vineis, Christopher J.; Shakouri, Ali; Majumdar, Arun
- Advanced Materials, Vol. 22, Issue 36, p. 3970-3980
Low Electron Scattering Potentials in High Performance Mg 2 Si 0.45 Sn 0.55 Based Thermoelectric Solid Solutions with Band Convergence
journal, April 2013
- Liu, Xiaohua; Zhu, Tiejun; Wang, Heng
- Advanced Energy Materials, Vol. 3, Issue 9
Enhanced Thermoelectric Figure of Merit of p-Type Half-Heuslers
journal, February 2011
- Yan, Xiao; Joshi, Giri; Liu, Weishu
- Nano Letters, Vol. 11, Issue 2
Estimation of the thermal band gap of a semiconductor from seebeck measurements
journal, July 1999
- Goldsmid, H. J.; Sharp, J. W.
- Journal of Electronic Materials, Vol. 28, Issue 7
Recent advances in thermoelectric nanocomposites
journal, January 2012
- Liu, Weishu; Yan, Xiao; Chen, Gang
- Nano Energy, Vol. 1, Issue 1, p. 42-56
Materials for thermoelectric energy conversion
journal, April 1988
- Wood, C
- Reports on Progress in Physics, Vol. 51, Issue 4, p. 459-539
Enhancement of thermoelectric figure-of-merit by resonant states of aluminium doping in lead selenide
journal, January 2012
- Zhang, Qinyong; Wang, Hui; Liu, Weishu
- Energy Environ. Sci., Vol. 5, Issue 1, p. 5246-5251
Thermoelectric Figure of Merit of Two‐Band Semiconductors
journal, May 1962
- Simon, R.
- Journal of Applied Physics, Vol. 33, Issue 5
Band engineering of high performance p-type FeNbSb based half-Heusler thermoelectric materials for figure of merit zT > 1
journal, January 2015
- Fu, Chenguang; Zhu, Tiejun; Liu, Yintu
- Energy & Environmental Science, Vol. 8, Issue 1
Enhanced thermoelectric properties in CoSb3-xTex alloys prepared by mechanical alloying and spark plasma sintering
journal, November 2007
- Liu, Wei-Shu; Zhang, Bo-Ping; Li, Jing-Feng
- Journal of Applied Physics, Vol. 102, Issue 10
Fundamentals of Semiconductors
book, January 2010
- Yu, Peter Y.; Cardona, Manuel
- Graduate Texts in Physics
Figure of merit for thermoelectrics
journal, February 1989
- Mahan, G. D.
- Journal of Applied Physics, Vol. 65, Issue 4
High-Thermoelectric Performance of Nanostructured Bismuth Antimony Telluride Bulk Alloys
journal, May 2008
- Poudel, B.; Hao, Q.; Ma, Y.
- Science, Vol. 320, Issue 5876, p. 634-638
Doping and temperature dependence of thermoelectric properties in Mg (Si,Sn)
journal, October 2012
- Pulikkotil, J. J.; Singh, D. J.; Auluck, S.
- Physical Review B, Vol. 86, Issue 15
High-performance nanostructured thermoelectric materials
journal, October 2010
- Li, Jing-Feng; Liu, Wei-Shu; Zhao, Li-Dong
- NPG Asia Materials, Vol. 2, Issue 4
Importance of relativistic effects in electronic structure and thermopower calculations for , , and
journal, March 2014
- Kutorasinski, K.; Wiendlocha, B.; Tobola, J.
- Physical Review B, Vol. 89, Issue 11
Thermoelectrics
book, January 2001
- Nolas, George S.; Sharp, Jeffrey; Goldsmid, H. Julian
- Springer Series in Materials Science
Kramers-Kronig analysis of reflection data
journal, November 1965
- Roessler, D. M.
- British Journal of Applied Physics, Vol. 16, Issue 11
Fundamentals of Semiconductors: Physics and Materials Properties
book, January 2005
- Yu, Peter Y.; Cardona, Manuel
- Graduate Texts in Physics
First-Principles Simulation of Electron Mean-Free-Path Spectra and Thermoelectric Properties in Silicon
text, January 2014
- Qiu, Bo; Tian, Zhiting; Vallabhaneni, Ajit
- arXiv
Works referencing / citing this record:
Compromise and Synergy in High-Efficiency Thermoelectric Materials
journal, March 2017
- Zhu, Tiejun; Liu, Yintu; Fu, Chenguang
- Advanced Materials, Vol. 29, Issue 14
Manipulation of Phonon Transport in Thermoelectrics
journal, February 2018
- Chen, Zhiwei; Zhang, Xinyue; Pei, Yanzhong
- Advanced Materials, Vol. 30, Issue 17
Melt-Centrifuged (Bi,Sb) 2 Te 3 : Engineering Microstructure toward High Thermoelectric Efficiency
journal, July 2018
- Pan, Yu; Aydemir, Umut; Grovogui, Jann A.
- Advanced Materials, Vol. 30, Issue 34
Thermoelectric GeTe with Diverse Degrees of Freedom Having Secured Superhigh Performance
journal, February 2019
- Hong, Min; Zou, Jin; Chen, Zhi‐Gang
- Advanced Materials, Vol. 31, Issue 14
Boosting the Thermoelectric Performance of Pseudo-Layered Sb 2 Te 3 (GeTe) n via Vacancy Engineering
journal, October 2018
- Xu, Xiao; Xie, Lin; Lou, Qing
- Advanced Science, Vol. 5, Issue 12
Are Solid Solutions Better in FeNbSb-Based Thermoelectrics?
journal, November 2016
- Fu, Chenguang; Liu, Yintu; Zhao, Xinbing
- Advanced Electronic Materials, Vol. 2, Issue 12
Arrays of Planar Vacancies in Superior Thermoelectric Ge 1− x − y Cd x Bi y Te with Band Convergence
journal, September 2018
- Hong, Min; Wang, Yuan; Liu, Weidi
- Advanced Energy Materials, Vol. 8, Issue 30
Multiscale Defects as Strong Phonon Scatters to Enhance Thermoelectric Performance in Mg 2 Sn 1– x Sb x Solid Solutions
journal, July 2019
- Xin, Jiazhan; Zhang, Yang; Wu, Haijun
- Small Methods, Vol. 3, Issue 12
State-of-the-Art Reviews and Analyses of Emerging Research Findings and Achievements of Thermoelectric Materials over the Past Years
journal, December 2018
- Selvan, Krishna Veni; Hasan, Md Nazibul; Mohamed Ali, Mohamed Sultan
- Journal of Electronic Materials, Vol. 48, Issue 2
Valleytronics in thermoelectric materials
journal, February 2018
- Xin, Jiazhan; Tang, Yinglu; Liu, Yintu
- npj Quantum Materials, Vol. 3, Issue 1
Thermoelectric performance of n-type Mg2Ge
journal, June 2017
- Santos, Rafael; Nancarrow, Mitchell; Dou, Shi Xue
- Scientific Reports, Vol. 7, Issue 1
Engineering electrical transport in α-MgAgSb to realize high performances near room temperature
journal, January 2018
- Lei, Jingdan; Zhang, De; Guan, Weibao
- Physical Chemistry Chemical Physics, Vol. 20, Issue 24
Strain-induced suppression of the miscibility gap in nanostructured Mg 2 Si–Mg 2 Sn solid solutions
journal, January 2018
- Yi, Su-in; Attari, Vahid; Jeong, Myunghwan
- Journal of Materials Chemistry A, Vol. 6, Issue 36
Thermoelectric and vibrational properties of Be 2 C, BeMgC and Mg 2 C using first-principles method
journal, January 2019
- Maurya, V.; Paliwal, U.; Sharma, G.
- RSC Advances, Vol. 9, Issue 24
Enhancement of thermoelectric figure of merit by the insertion of multi-walled carbon nanotubes in α -MgAgSb
journal, August 2018
- Lei, Jingdan; Zhang, De; Guan, Weibao
- Applied Physics Letters, Vol. 113, Issue 8
Achieving high power factor and output power density in p-type half-Heuslers Nb 1-x Ti x FeSb
journal, November 2016
- He, Ran; Kraemer, Daniel; Mao, Jun
- Proceedings of the National Academy of Sciences, Vol. 113, Issue 48
Advances in thermoelectrics
journal, April 2018
- Mao, Jun; Liu, Zihang; Zhou, Jiawei
- Advances in Physics, Vol. 67, Issue 2
Quaternary compounds Ag 2 XYSe 4 (X = Ba, Sr; Y = Sn, Ge) as novel potential thermoelectric materials
journal, January 2020
- Hong, A. J.; Yuan, C. L.; Liu, J-M
- Journal of Physics D: Applied Physics, Vol. 53, Issue 11
Fundamental and progress of Bi 2 Te 3 -based thermoelectric materials
journal, April 2018
- Hong, Min; Chen, Zhi-Gang; Zou, Jin
- Chinese Physics B, Vol. 27, Issue 4
Universal Curve of Optimum Thermoelectric Figures of Merit for Bulk and Low-Dimensional Semiconductors
journal, February 2018
- Hung, Nguyen T.; Nugraha, Ahmad R. T.; Saito, Riichiro
- Physical Review Applied, Vol. 9, Issue 2
High thermoelectric performance in low-cost SnS 0.91 Se 0.09 crystals
journal, September 2019
- He, Wenke; Wang, Dongyang; Wu, Haijun
- Science, Vol. 365, Issue 6460