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Title: Soft phonon modes from off-center Ge atoms lead to ultralow thermal conductivity and superior thermoelectric performance in n-type PbSe–GeSe

The off-centered Ge leads to the ultralow lattice thermal conductivity and record high average ZT for n-type PbSe.
Authors:
ORCiD logo [1] ;  [2] ; ORCiD logo [2] ; ORCiD logo [2] ;  [3] ; ORCiD logo [4] ; ORCiD logo [5] ;  [5] ; ORCiD logo [5] ; ORCiD logo [2] ; ORCiD logo [2] ; ORCiD logo [6] ; ORCiD logo [4]
  1. School of Materials Science and Engineering, Nanyang Technological University, Singapore, Department of Chemistry, Northwestern University
  2. Department of Materials Science and Engineering, Northwestern University, Evanston, USA
  3. Department of Chemistry, Northwestern University, Evanston, USA, Department of Materials Science and Engineering
  4. Department of Chemistry, Northwestern University, Evanston, USA
  5. Department of Physics, University of Michigan, Ann Arbor, USA
  6. School of Materials Science and Engineering, Nanyang Technological University, Singapore
Publication Date:
Grant/Contract Number:
SC0014520
Type:
Publisher's Accepted Manuscript
Journal Name:
Energy & Environmental Science
Additional Journal Information:
Journal Name: Energy & Environmental Science Journal Volume: 11 Journal Issue: 11; Journal ID: ISSN 1754-5692
Publisher:
Royal Society of Chemistry (RSC)
Sponsoring Org:
USDOE
Country of Publication:
United Kingdom
Language:
English
OSTI Identifier:
1467542

Luo, Zhong-Zhen, Hao, Shiqiang, Zhang, Xiaomi, Hua, Xia, Cai, Songting, Tan, Gangjian, Bailey, Trevor P., Ma, Runchu, Uher, Ctirad, Wolverton, Chris, Dravid, Vinayak P., Yan, Qingyu, and Kanatzidis, Mercouri G.. Soft phonon modes from off-center Ge atoms lead to ultralow thermal conductivity and superior thermoelectric performance in n-type PbSe–GeSe. United Kingdom: N. p., Web. doi:10.1039/C8EE01755G.
Luo, Zhong-Zhen, Hao, Shiqiang, Zhang, Xiaomi, Hua, Xia, Cai, Songting, Tan, Gangjian, Bailey, Trevor P., Ma, Runchu, Uher, Ctirad, Wolverton, Chris, Dravid, Vinayak P., Yan, Qingyu, & Kanatzidis, Mercouri G.. Soft phonon modes from off-center Ge atoms lead to ultralow thermal conductivity and superior thermoelectric performance in n-type PbSe–GeSe. United Kingdom. doi:10.1039/C8EE01755G.
Luo, Zhong-Zhen, Hao, Shiqiang, Zhang, Xiaomi, Hua, Xia, Cai, Songting, Tan, Gangjian, Bailey, Trevor P., Ma, Runchu, Uher, Ctirad, Wolverton, Chris, Dravid, Vinayak P., Yan, Qingyu, and Kanatzidis, Mercouri G.. 2018. "Soft phonon modes from off-center Ge atoms lead to ultralow thermal conductivity and superior thermoelectric performance in n-type PbSe–GeSe". United Kingdom. doi:10.1039/C8EE01755G.
@article{osti_1467542,
title = {Soft phonon modes from off-center Ge atoms lead to ultralow thermal conductivity and superior thermoelectric performance in n-type PbSe–GeSe},
author = {Luo, Zhong-Zhen and Hao, Shiqiang and Zhang, Xiaomi and Hua, Xia and Cai, Songting and Tan, Gangjian and Bailey, Trevor P. and Ma, Runchu and Uher, Ctirad and Wolverton, Chris and Dravid, Vinayak P. and Yan, Qingyu and Kanatzidis, Mercouri G.},
abstractNote = {The off-centered Ge leads to the ultralow lattice thermal conductivity and record high average ZT for n-type PbSe.},
doi = {10.1039/C8EE01755G},
journal = {Energy & Environmental Science},
number = 11,
volume = 11,
place = {United Kingdom},
year = {2018},
month = {11}
}

Works referenced in this record:

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
  • DOI: 10.1073/pnas.1305735110

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
  • DOI: 10.1038/nature09996

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
  • DOI: 10.1126/science.1159725

Lower limit to the thermal conductivity of disordered crystals
journal, September 1992
  • Cahill, David G.; Watson, S. K.; Pohl, R. O.
  • Physical Review B, Vol. 46, Issue 10, p. 6131-6140
  • DOI: 10.1103/PhysRevB.46.6131

High-performance bulk thermoelectrics with all-scale hierarchical architectures
journal, September 2012
  • Biswas, Kanishka; He, Jiaqing; Blum, Ivan D.
  • Nature, Vol. 489, Issue 7416, p. 414-418
  • DOI: 10.1038/nature11439

Ab initiomolecular dynamics for liquid metals
journal, January 1993

Ultralow thermal conductivity and high thermoelectric figure of merit in SnSe crystals
journal, April 2014
  • Zhao, Li-Dong; Lo, Shih-Han; Zhang, Yongsheng
  • Nature, Vol. 508, Issue 7496, p. 373-377
  • DOI: 10.1038/nature13184

Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

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
  • DOI: 10.1039/C1EE02465E

Cubic AgPbmSbTe2+m: Bulk Thermoelectric Materials with High Figure of Merit
journal, February 2004

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Ab initio molecular-dynamics simulation of the liquid-metal�amorphous-semiconductor transition in germanium
journal, May 1994

Inhomogeneous Electron Gas
journal, November 1964

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
journal, April 1990

High-temperature thermoelectric performance of heavily doped PbSe
journal, July 2010

Ultrahigh power factor and thermoelectric performance in hole-doped single-crystal SnSe
journal, November 2015

Heavily Doped p-Type PbSe with High Thermoelectric Performance: An Alternative for PbTe
journal, February 2011
  • Wang, Heng; Pei, Yanzhong; LaLonde, Aaron D.
  • Advanced Materials, Vol. 23, Issue 11, p. 1366-1370
  • DOI: 10.1002/adma.201004200