skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Material Descriptors for Predicting Thermoelectric Performance

Authors:
; ; ; ; ; ; ;
Publication Date:
Research Org.:
National Renewable Energy Lab. (NREL), Golden, CO (United States)
Sponsoring Org.:
USDOE Office of Energy Efficiency and Renewable Energy (EERE)
Contributing Org.:
Colorado School of Mines, Golden, Colorado; Northwestern University, Evanston, Illinois
OSTI Identifier:
1220727
Report Number(s):
NREL/JA-5K00-64058
Resource Type:
Journal Article
Journal Name:
Energy and Environmental Science
Additional Journal Information:
Journal Volume: 8; Journal Issue: 3
Country of Publication:
United States
Language:
English
Subject:
14 SOLAR ENERGY; 36 MATERIALS SCIENCE; thermoelectric materials; transport properties

Citation Formats

Yan, J., Gorai, P., Ortiz, B., Miller, S., Barnett, S. A., Mason, T., Stevanovic, V., and Toberer, E. S. Material Descriptors for Predicting Thermoelectric Performance. United States: N. p., 2015. Web. doi:10.1039/C4EE03157A.
Yan, J., Gorai, P., Ortiz, B., Miller, S., Barnett, S. A., Mason, T., Stevanovic, V., & Toberer, E. S. Material Descriptors for Predicting Thermoelectric Performance. United States. doi:10.1039/C4EE03157A.
Yan, J., Gorai, P., Ortiz, B., Miller, S., Barnett, S. A., Mason, T., Stevanovic, V., and Toberer, E. S. Sun . "Material Descriptors for Predicting Thermoelectric Performance". United States. doi:10.1039/C4EE03157A.
@article{osti_1220727,
title = {Material Descriptors for Predicting Thermoelectric Performance},
author = {Yan, J. and Gorai, P. and Ortiz, B. and Miller, S. and Barnett, S. A. and Mason, T. and Stevanovic, V. and Toberer, E. S.},
abstractNote = {},
doi = {10.1039/C4EE03157A},
journal = {Energy and Environmental Science},
number = 3,
volume = 8,
place = {United States},
year = {2015},
month = {3}
}

Works referenced in this record:

Temperature dependent band gap in PbX (X = S, Se, Te)
journal, December 2013

  • Gibbs, Zachary M.; Kim, Hyoungchul; Wang, Heng
  • Applied Physics Letters, Vol. 103, Issue 26
  • DOI: 10.1063/1.4858195

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
  • DOI: 10.1103/PhysRevLett.77.3865

Thermoelectric properties of Sr3GaSb3 – a chain-forming Zintl compound
journal, January 2012

  • Zevalkink, Alex; Zeier, Wolfgang G.; Pomrehn, Gregory
  • Energy & Environmental Science, Vol. 5, Issue 10
  • DOI: 10.1039/c2ee22378c

Improved carrier concentration control in Zn-doped Ca 5 Al 2 Sb 6
journal, July 2011

  • Zevalkink, Alex; Toberer, Eric S.; Bleith, Tim
  • Journal of Applied Physics, Vol. 110, Issue 1
  • DOI: 10.1063/1.3607976

Ca 3 AlSb 3 : an inexpensive, non-toxic thermoelectric material for waste heat recovery
journal, January 2011

  • Zevalkink, Alex; Toberer, Eric S.; Zeier, Wolfgang G.
  • Energy Environ. Sci., Vol. 4, Issue 2
  • DOI: 10.1039/C0EE00517G

Intrinsic lattice thermal conductivity of semiconductors from first principles
journal, December 2007

  • Broido, D. A.; Malorny, M.; Birner, G.
  • Applied Physics Letters, Vol. 91, Issue 23
  • DOI: 10.1063/1.2822891

High-performance flat-panel solar thermoelectric generators with high thermal concentration
journal, May 2011

  • Kraemer, Daniel; Poudel, Bed; Feng, Hsien-Ping
  • Nature Materials, Vol. 10, Issue 7, p. 532-538
  • DOI: 10.1038/nmat3013

Enhanced thermoelectric performance of Nb-doped SrTiO3 by nano-inclusion with low thermal conductivity
journal, December 2013

  • Wang, Ning; Chen, Haijun; He, Hongcai
  • Scientific Reports, Vol. 3, Issue 1
  • DOI: 10.1038/srep03449

Composition and the thermoelectric performance of β-Zn4Sb3
journal, January 2010

  • Toberer, Eric S.; Rauwel, Protima; Gariel, Sylvain
  • Journal of Materials Chemistry, Vol. 20, Issue 44
  • DOI: 10.1039/c0jm02011g

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
  • DOI: 10.1021/ja306527n

Thermoelectric performance of lanthanum telluride produced via mechanical alloying
journal, September 2008


Thermoelectric properties of Al-doped ZnO as a promising oxide material for high-temperature thermoelectric conversion
journal, January 1997

  • Tsubota, Toshiki; Ohtaki, Michitaka; Eguchi, Koichi
  • Journal of Materials Chemistry, Vol. 7, Issue 1
  • DOI: 10.1039/a602506d

Low effective mass leading to high thermoelectric performance
journal, January 2012

  • Pei, Yanzhong; LaLonde, Aaron D.; Wang, Heng
  • Energy & Environmental Science, Vol. 5, Issue 7
  • DOI: 10.1039/c2ee21536e

Beneficial Contribution of Alloy Disorder to Electron and Phonon Transport in Half-Heusler Thermoelectric Materials
journal, April 2013

  • Xie, Hanhui; Wang, Heng; Pei, Yanzhong
  • Advanced Functional Materials, Vol. 23, Issue 41
  • DOI: 10.1002/adfm.201300663

Highly effective Mg 2 Si 1 x Sn x thermoelectrics
journal, July 2006


A model for the high‐temperature transport properties of heavily doped n ‐type silicon‐germanium alloys
journal, January 1991

  • Vining, Cronin B.
  • Journal of Applied Physics, Vol. 69, Issue 1
  • DOI: 10.1063/1.347717

Thermoelectric properties of Zn-doped Ca5In2Sb6
journal, January 2013

  • Zevalkink, Alex; Swallow, Jessica; Snyder, G. Jeffrey
  • Dalton Transactions, Vol. 42, Issue 26
  • DOI: 10.1039/c3dt50428j

The Thermoelectric Figure of Merit and its Relation to Thermoelectric Generators†
journal, July 1959


Complex thermoelectric materials
journal, February 2008

  • Snyder, G. Jeffrey; Toberer, Eric S.
  • Nature Materials, Vol. 7, Issue 2, p. 105-114
  • DOI: 10.1038/nmat2090

Traversing the Metal-Insulator Transition in a Zintl Phase: Rational Enhancement of Thermoelectric Efficiency in Yb 14 Mn 1− x Al x Sb 11
journal, September 2008

  • Toberer, Eric S.; Cox, Catherine A.; Brown, Shawna R.
  • Advanced Functional Materials, Vol. 18, Issue 18
  • DOI: 10.1002/adfm.200800298

Large insulating gap in topological insulators induced by negative spin-orbit splitting
journal, August 2012


High-Temperature Thermoelectric Properties of Na x CoO 2-δ Single Crystals
journal, July 2001

  • Fujita, Kenjiro; Mochida, Tadashi; Nakamura, Kazuo
  • Japanese Journal of Applied Physics, Vol. 40, Issue Part 1, No. 7
  • DOI: 10.1143/JJAP.40.4644

The use of semiconductors in thermoelectric refrigeration
journal, November 1954


Finite Elastic Strain of Cubic Crystals
journal, June 1947


Reevaluation of PbTe1−xIx as high performance n-type thermoelectric material
journal, January 2011

  • LaLonde, Aaron D.; Pei, Yanzhong; Snyder, G. Jeffrey
  • Energy & Environmental Science, Vol. 4, Issue 6
  • DOI: 10.1039/c1ee01314a

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998

  • Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.
  • Physical Review B, Vol. 57, Issue 3, p. 1505-1509
  • DOI: 10.1103/PhysRevB.57.1505

Automated Search for New Thermoelectric Materials: The Case of LiZnSb
journal, September 2006

  • Madsen, Georg K. H.
  • Journal of the American Chemical Society, Vol. 128, Issue 37
  • DOI: 10.1021/ja062526a

Thermoelectric properties of Te-doped CoSb3 by spark plasma sintering
journal, October 2005

  • Li, X. Y.; Chen, L. D.; Fan, J. F.
  • Journal of Applied Physics, Vol. 98, Issue 8
  • DOI: 10.1063/1.2067704

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

Entropically Stabilized Local Dipole Formation in Lead Chalcogenides
journal, December 2010


Improved thermoelectric properties in Zn-doped Ca5Ga2Sb6
journal, January 2013

  • Johnson, Samantha I.; Zevalkink, Alex; Snyder, G. Jeffrey
  • Journal of Materials Chemistry A, Vol. 1, Issue 13
  • DOI: 10.1039/c3ta00844d

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

The high-throughput highway to computational materials design
journal, February 2013

  • Curtarolo, Stefano; Hart, Gus L. W.; Nardelli, Marco Buongiorno
  • Nature Materials, Vol. 12, Issue 3
  • DOI: 10.1038/nmat3568

Ab initio Method for Calculating Electron-Phonon Scattering Times in Semiconductors: Application to GaAs and GaP
journal, December 2007


Concentrated solar thermoelectric generators
journal, January 2012

  • Baranowski, Lauryn L.; Snyder, G. Jeffrey; Toberer, Eric S.
  • Energy & Environmental Science, Vol. 5, Issue 10
  • DOI: 10.1039/c2ee22248e

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

Complex Oxide Materials for Potential Thermoelectric Applications
journal, March 2006

  • Koumoto, Kunihito; Terasaki, Ichiro; Funahashi, Ryoji
  • MRS Bulletin, Vol. 31, Issue 3
  • DOI: 10.1557/mrs2006.46

The Compressibility of Media under Extreme Pressures
journal, September 1944

  • Murnaghan, F. D.
  • Proceedings of the National Academy of Sciences, Vol. 30, Issue 9
  • DOI: 10.1073/pnas.30.9.244

Evaluation of Half-Heusler Compounds as Thermoelectric Materials Based on the Calculated Electrical Transport Properties
journal, October 2008

  • Yang, Jiong; Li, Huanming; Wu, Ting
  • Advanced Functional Materials, Vol. 18, Issue 19, p. 2880-2888
  • DOI: 10.1002/adfm.200701369

New developments in the Inorganic Crystal Structure Database (ICSD): accessibility in support of materials research and design
journal, May 2002

  • Belsky, Alec; Hellenbrandt, Mariette; Karen, Vicky Lynn
  • Acta Crystallographica Section B Structural Science, Vol. 58, Issue 3
  • DOI: 10.1107/S0108768102006948

Lattice dynamics reveals a local symmetry breaking in the emergent dipole phase of PbTe
journal, August 2012

  • Jensen, Kirsten M. Ø.; Božin, Emil S.; Malliakas, Christos D.
  • Physical Review B, Vol. 86, Issue 8
  • DOI: 10.1103/PhysRevB.86.085313

BoltzTraP. A code for calculating band-structure dependent quantities
journal, July 2006


Phonon engineering through crystal chemistry
journal, January 2011

  • Toberer, Eric S.; Zevalkink, Alex; Snyder, G. Jeffrey
  • Journal of Materials Chemistry, Vol. 21, Issue 40
  • DOI: 10.1039/c1jm11754h

First-principles calculations of electron mobilities in silicon: Phonon and Coulomb scattering
journal, May 2009

  • Restrepo, O. D.; Varga, K.; Pantelides, S. T.
  • Applied Physics Letters, Vol. 94, Issue 21
  • DOI: 10.1063/1.3147189

Characterization and analysis of thermoelectric transport in n -type Ba 8 Ga 16 x Ge 30 + x
journal, September 2009


Correcting density functional theory for accurate predictions of compound enthalpies of formation: Fitted elemental-phase reference energies
journal, March 2012


First-principles description of anomalously low lattice thermal conductivity in thermoelectric Cu-Sb-Se ternary semiconductors
journal, February 2012


Optimized thermoelectric properties of Mo3Sb7−xTex with significant phonon scattering by electrons
journal, January 2011

  • Shi, Xiaoya; Pei, Yanzhong; Snyder, G. Jeffrey
  • Energy & Environmental Science, Vol. 4, Issue 10
  • DOI: 10.1039/c1ee01406d

Zintl Phases as Thermoelectric Materials: Tuned Transport Properties of the Compounds CaxYb1-xZn2Sb2
journal, November 2005

  • Gascoin, F.; Ottensmann, S.; Stark, D.
  • Advanced Functional Materials, Vol. 15, Issue 11
  • DOI: 10.1002/adfm.200500043

Thermoelectric transport properties of silicon: Toward an ab initio approach
journal, May 2011


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

Thermal Conductivity and Large Isotope Effect in GaN from First Principles
journal, August 2012


Model for Lattice Thermal Conductivity at Low Temperatures
journal, February 1959


First-principles calculation of carrier-phonon scattering in n -type Si 1 x Ge x alloys
journal, July 2008


SKUTTERUDITES: A Phonon-Glass-Electron Crystal Approach to Advanced Thermoelectric Energy Conversion Applications
journal, August 1999


A high-throughput thermoelectric power-factor screening tool for rapid construction of thermoelectric property diagrams
journal, September 2007

  • Otani, M.; Lowhorn, N. D.; Schenck, P. K.
  • Applied Physics Letters, Vol. 91, Issue 13
  • DOI: 10.1063/1.2789289

Optimization of thermoelectric efficiency in SnTe: the case for the light band
journal, January 2014

  • Zhou, Min; Gibbs, Zachary M.; Wang, Heng
  • Phys. Chem. Chem. Phys., Vol. 16, Issue 38
  • DOI: 10.1039/C4CP02091J

Giant anharmonic phonon scattering in PbTe
journal, June 2011

  • Delaire, O.; Ma, J.; Marty, K.
  • Nature Materials, Vol. 10, Issue 8, p. 614-619
  • DOI: 10.1038/nmat3035

Influence of the Triel Elements ( M = Al, Ga, In) on the Transport Properties of Ca 5 M 2 Sb 6 Zintl Compounds
journal, May 2012

  • Zevalkink, Alex; Pomrehn, Gregory S.; Johnson, Samantha
  • Chemistry of Materials, Vol. 24, Issue 11
  • DOI: 10.1021/cm300520w

Lead Is Not Off Center in PbTe: The Importance of r -Space Phase Information in Extended X-Ray Absorption Fine Structure Spectroscopy
journal, August 2013


Zintl Chemistry for Designing High Efficiency Thermoelectric Materials
journal, February 2010

  • Toberer, Eric S.; May, Andrew F.; Snyder, G. Jeffrey
  • Chemistry of Materials, Vol. 22, Issue 3
  • DOI: 10.1021/cm901956r

Weak electron-phonon coupling contributing to high thermoelectric performance in n-type PbSe
journal, May 2012

  • Wang, H.; Pei, Y.; LaLonde, A. D.
  • Proceedings of the National Academy of Sciences, Vol. 109, Issue 25
  • DOI: 10.1073/pnas.1111419109

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


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
  • DOI: 10.1002/adma.201000839

Mechanochemical synthesis and thermoelectric properties of high quality magnesium silicide
journal, January 2011

  • Bux, Sabah K.; Yeung, Michael T.; Toberer, Eric S.
  • Journal of Materials Chemistry, Vol. 21, Issue 33
  • DOI: 10.1039/c1jm10827a

Materials for thermoelectric energy conversion
journal, April 1988


Cooling, Heating, Generating Power, and Recovering Waste Heat with Thermoelectric Systems
journal, September 2008


Electronic structure and transport in thermoelectric compounds AZn2Sb2 (A = Sr, Ca, Yb, Eu)
journal, January 2010

  • Toberer, Eric S.; May, Andrew F.; Melot, Brent C.
  • Dalton Trans., Vol. 39, Issue 4
  • DOI: 10.1039/B914172C

Preparation and thermoelectric properties of semiconducting Zn4Sb3
journal, July 1997

  • Caillat, T.; Fleurial, J. -P.; Borshchevsky, A.
  • Journal of Physics and Chemistry of Solids, Vol. 58, Issue 7
  • DOI: 10.1016/S0022-3697(96)00228-4

Thermal conductivity of bulk and nanowire Mg 2 Si x Sn 1 x alloys from first principles
journal, November 2012


Combinatorial and High-Throughput Screening of Materials Libraries: Review of State of the Art
journal, August 2011

  • Potyrailo, Radislav; Rajan, Krishna; Stoewe, Klaus
  • ACS Combinatorial Science, Vol. 13, Issue 6
  • DOI: 10.1021/co200007w

Thermoelectric transport properties of PbTe under pressure
journal, November 2010


Prediction of New Stable Compounds and Promising Thermoelectrics in the Cu–Sb–Se System
journal, May 2014

  • Zhang, Yongsheng; Ozoliņš, Vidvuds; Morelli, Donald
  • Chemistry of Materials, Vol. 26, Issue 11
  • DOI: 10.1021/cm5006828

The Zintl Compound Ca5Al2Sb6 for Low-Cost Thermoelectric Power Generation
journal, September 2010

  • Toberer, Eric S.; Zevalkink, Alexandra; Crisosto, Nicole
  • Advanced Functional Materials, Vol. 20, Issue 24
  • DOI: 10.1002/adfm.201000970

Thermoelectric properties of p-type LiZnSb: Assessment of ab initio calculations
journal, March 2009

  • Toberer, Eric S.; May, Andrew F.; Scanlon, Cidney J.
  • Journal of Applied Physics, Vol. 105, Issue 6
  • DOI: 10.1063/1.3091267

Bulk nanostructured thermoelectric materials: current research and future prospects
journal, January 2009

  • Minnich, A. J.; Dresselhaus, M. S.; Ren, Z. F.
  • Energy & Environmental Science, Vol. 2, Issue 5
  • DOI: 10.1039/b822664b

Improved tetrahedron method for Brillouin-zone integrations
journal, June 1994


Importance of non-parabolic band effects in the thermoelectric properties of semiconductors
journal, November 2013

  • Chen, Xin; Parker, David; Singh, David J.
  • Scientific Reports, Vol. 3, Issue 1
  • DOI: 10.1038/srep03168

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

A high thermoelectric figure of merit ZT > 1 in Ba heavily doped BiCuSeO oxyselenides
journal, January 2012

  • Li, Jing; Sui, Jiehe; Pei, Yanling
  • Energy & Environmental Science, Vol. 5, Issue 9
  • DOI: 10.1039/c2ee22622g

High Thermoelectric Efficiency of n-type PbS
journal, November 2012

  • Wang, Heng; Schechtel, Eugen; Pei, Yanzhong
  • Advanced Energy Materials, Vol. 3, Issue 4
  • DOI: 10.1002/aenm.201200683