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

Title: High thermoelectric performance in BaAgYTe 3 via low lattice thermal conductivity induced by bonding heterogeneity

; ; ;
Publication Date:
Sponsoring Org.:
OSTI Identifier:
Grant/Contract Number:  
SC0015106; AC02-05CH11231
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Name: Physical Review Materials Journal Volume: 3 Journal Issue: 8; Journal ID: ISSN 2475-9953
American Physical Society
Country of Publication:
United States

Citation Formats

Pal, Koushik, Xia, Yi, He, Jiangang, and Wolverton, C. High thermoelectric performance in BaAgYTe 3 via low lattice thermal conductivity induced by bonding heterogeneity. United States: N. p., 2019. Web. doi:10.1103/PhysRevMaterials.3.085402.
Pal, Koushik, Xia, Yi, He, Jiangang, & Wolverton, C. High thermoelectric performance in BaAgYTe 3 via low lattice thermal conductivity induced by bonding heterogeneity. United States. doi:10.1103/PhysRevMaterials.3.085402.
Pal, Koushik, Xia, Yi, He, Jiangang, and Wolverton, C. Mon . "High thermoelectric performance in BaAgYTe 3 via low lattice thermal conductivity induced by bonding heterogeneity". United States. doi:10.1103/PhysRevMaterials.3.085402.
title = {High thermoelectric performance in BaAgYTe 3 via low lattice thermal conductivity induced by bonding heterogeneity},
author = {Pal, Koushik and Xia, Yi and He, Jiangang and Wolverton, C.},
abstractNote = {},
doi = {10.1103/PhysRevMaterials.3.085402},
journal = {Physical Review Materials},
number = 8,
volume = 3,
place = {United States},
year = {2019},
month = {8}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1103/PhysRevMaterials.3.085402

Citation Metrics:
Cited by: 3 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Concerted Rattling in CsAg 5 Te 3 Leading to Ultralow Thermal Conductivity and High Thermoelectric Performance
journal, August 2016

  • Lin, Hua; Tan, Gangjian; Shen, Jin-Ni
  • Angewandte Chemie International Edition, Vol. 55, Issue 38
  • DOI: 10.1002/anie.201605015

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

Rationally Designing High-Performance Bulk Thermoelectric Materials
journal, August 2016

Bonding Hierarchy Gives Rise to High Thermoelectric Performance in Layered Zintl Compound BaAu 2 P 4
journal, October 2018

Projector augmented-wave method
journal, December 1994

Hybrid functionals based on a screened Coulomb potential
journal, May 2003

  • Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
  • The Journal of Chemical Physics, Vol. 118, Issue 18
  • DOI: 10.1063/1.1564060

Metal phosphides as potential thermoelectric materials
journal, January 2017

  • Pöhls, Jan-Hendrik; Faghaninia, Alireza; Petretto, Guido
  • Journal of Materials Chemistry C, Vol. 5, Issue 47
  • DOI: 10.1039/C7TC03948D

Defect Tolerant Semiconductors for Solar Energy Conversion
journal, March 2014

  • Zakutayev, Andriy; Caskey, Christopher M.; Fioretti, Angela N.
  • The Journal of Physical Chemistry Letters, Vol. 5, Issue 7
  • DOI: 10.1021/jz5001787

Multiple-Filled Skutterudites: High Thermoelectric Figure of Merit through Separately Optimizing Electrical and Thermal Transports
journal, May 2011

  • Shi, Xun; Yang, Jiong; Salvador, James R.
  • Journal of the American Chemical Society, Vol. 133, Issue 20
  • DOI: 10.1021/ja111199y

Resonant bonding leads to low lattice thermal conductivity
journal, April 2014

  • Lee, Sangyeop; Esfarjani, Keivan; Luo, Tengfei
  • Nature Communications, Vol. 5, Issue 1
  • DOI: 10.1038/ncomms4525

Bournonite PbCuSbS 3 : Stereochemically Active Lone-Pair Electrons that Induce Low Thermal Conductivity
journal, August 2015

  • Dong, Yongkwan; Khabibullin, Artem R.; Wei, Kaya
  • ChemPhysChem, Vol. 16, Issue 15
  • DOI: 10.1002/cphc.201500476

Thermoelectric properties of materials with nontrivial electronic topology
journal, January 2015

  • Pal, Koushik; Anand, Shashwat; Waghmare, Umesh V.
  • Journal of Materials Chemistry C, Vol. 3, Issue 46
  • DOI: 10.1039/C5TC02344K

Filled skutterudite antimonides: Electron crystals and phonon glasses
journal, December 1997

Crystalline Solids with Intrinsically Low Lattice Thermal Conductivity for Thermoelectric Energy Conversion
journal, May 2018

High Thermoelectric Performance via Hierarchical Compositionally Alloyed Nanostructures
journal, May 2013

  • Zhao, Li-Dong; Hao, Shiqiang; Lo, Shih-Han
  • Journal of the American Chemical Society, Vol. 135, Issue 19
  • DOI: 10.1021/ja403134b

High Thermoelectric Performance of Ag9GaSe6 Enabled by Low Cutoff Frequency of Acoustic Phonons
journal, December 2017

Theoretical Prediction and Experimental Confirmation of Unusual Ternary Ordered Semiconductor Compounds in Sr–Pb–S System
journal, January 2014

  • Hao, Shiqiang; Zhao, Li-Dong; Chen, Chang-Qiang
  • Journal of the American Chemical Society, Vol. 136, Issue 4
  • DOI: 10.1021/ja411857y

Computational Prediction of High Thermoelectric Performance in Hole Doped Layered GeSe
journal, April 2016

Progressive Regulation of Electrical and Thermal Transport Properties to High-Performance CuInTe 2 Thermoelectric Materials
journal, April 2016

  • Luo, Yubo; Yang, Junyou; Jiang, Qinghui
  • Advanced Energy Materials, Vol. 6, Issue 12
  • DOI: 10.1002/aenm.201600007

Crystal orbital Hamilton populations (COHP): energy-resolved visualization of chemical bonding in solids based on density-functional calculations
journal, August 1993

  • Dronskowski, Richard; Bloechl, Peter E.
  • The Journal of Physical Chemistry, Vol. 97, Issue 33
  • DOI: 10.1021/j100135a014

Distributions of phonon lifetimes in Brillouin zones
journal, March 2015

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

Analytic projection from plane-wave and PAW wavefunctions and application to chemical-bonding analysis in solids
journal, September 2013

  • Maintz, Stefan; Deringer, Volker L.; Tchougréeff, Andrei L.
  • Journal of Computational Chemistry, Vol. 34, Issue 29
  • DOI: 10.1002/jcc.23424

First-Principles Theory of Competing Order Types, Phase Separation, and Phonon Spectra in Thermoelectric AgPb m SbTe m + 2 Alloys
journal, October 2008

Thermoelectric Cooling and Power Generation
journal, July 1999

Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition
journal, July 2017

  • Lücke, Andreas; Gerstmann, Uwe; Kühne, Thomas D.
  • Journal of Computational Chemistry, Vol. 38, Issue 26
  • DOI: 10.1002/jcc.24878

High-throughput electronic band structure calculations: Challenges and tools
journal, August 2010

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

Intrinsic Rattler-Induced Low Thermal Conductivity in Zintl Type TlInTe 2
journal, March 2017

  • Jana, Manoj K.; Pal, Koushik; Warankar, Avinash
  • Journal of the American Chemical Society, Vol. 139, Issue 12
  • DOI: 10.1021/jacs.7b01434

Electron mean-free-path filtering in Dirac material for improved thermoelectric performance
journal, January 2018

  • Liu, Te-Huan; Zhou, Jiawei; Li, Mingda
  • Proceedings of the National Academy of Sciences, Vol. 115, Issue 5
  • DOI: 10.1073/pnas.1715477115

Lattice Anharmonicity and Thermal Conductivity from Compressive Sensing of First-Principles Calculations
journal, October 2014

Designing chemical analogs to PbTe with intrinsic high band degeneracy and low lattice thermal conductivity
journal, February 2019

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

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

Calculated thermoelectric properties of La-filled skutterudites
journal, July 1997

The Origin of Ultralow Thermal Conductivity in InTe: Lone-Pair-Induced Anharmonic Rattling
journal, February 2016

  • Jana, Manoj K.; Pal, Koushik; Waghmare, Umesh V.
  • Angewandte Chemie International Edition, Vol. 55, Issue 27
  • DOI: 10.1002/anie.201511737

Electron-phonon interactions from first principles
journal, February 2017

Two-channel model for ultralow thermal conductivity of crystalline Tl 3 VSe 4
journal, June 2018

  • Mukhopadhyay, Saikat; Parker, David S.; Sales, Brian C.
  • Science, Vol. 360, Issue 6396
  • DOI: 10.1126/science.aar8072

Phonon-phonon interactions in transition metals
journal, September 2011

Synthesis and Characterization of a Series of Quaternary Chalcogenides BaLnMQ3 (Ln=Rare Earth, M=Coinage Metal, Q=Se or Te)
journal, October 1999

  • Yang, Yuting; Ibers, James A.
  • Journal of Solid State Chemistry, Vol. 147, Issue 1
  • DOI: 10.1006/jssc.1999.8359

ShengBTE: A solver of the Boltzmann transport equation for phonons
journal, June 2014

  • Li, Wu; Carrete, Jesús; A. Katcho, Nebil
  • Computer Physics Communications, Vol. 185, Issue 6
  • DOI: 10.1016/j.cpc.2014.02.015

A computational assessment of the electronic, thermoelectric, and defect properties of bournonite (CuPbSbS 3 ) and related substitutions
journal, January 2017

  • Faghaninia, Alireza; Yu, Guodong; Aydemir, Umut
  • Physical Chemistry Chemical Physics, Vol. 19, Issue 9
  • DOI: 10.1039/C7CP00437K

Discovery of High-Performance Thermoelectric Chalcogenides through Reliable High-Throughput Material Screening
journal, July 2018

  • Xi, Lili; Pan, Shanshan; Li, Xin
  • Journal of the American Chemical Society, Vol. 140, Issue 34
  • DOI: 10.1021/jacs.8b04704

Computational Exploration of the Binary A 1 B 1 Chemical Space for Thermoelectric Performance
journal, September 2015

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

First Principles Explanation of the Positive Seebeck Coefficient of Lithium
journal, May 2014

High Thermoelectric Performance in Electron-Doped AgBi 3 S 5 with Ultralow Thermal Conductivity
journal, May 2017

  • Tan, Gangjian; Hao, Shiqiang; Zhao, Jing
  • Journal of the American Chemical Society, Vol. 139, Issue 18
  • DOI: 10.1021/jacs.7b02399

Material descriptors for predicting thermoelectric performance
journal, January 2015

  • Yan, Jun; Gorai, Prashun; Ortiz, Brenden
  • Energy & Environmental Science, Vol. 8, Issue 3
  • DOI: 10.1039/C4EE03157A

High-throughput exploration of alloying as design strategy for thermoelectrics
journal, August 2015

First principles phonon calculations in materials science
journal, November 2015

Effect of partial void filling on the lattice thermal conductivity of skutterudites
journal, July 1998

Avoided crossing of rattler modes in thermoelectric materials
journal, August 2008

  • Christensen, Mogens; Abrahamsen, Asger B.; Christensen, Niels B.
  • Nature Materials, Vol. 7, Issue 10
  • DOI: 10.1038/nmat2273

Intrinsically Minimal Thermal Conductivity in Cubic IVVI2 Semiconductors
journal, July 2008

3D charge and 2D phonon transports leading to high out-of-plane ZT in n-type SnSe crystals
journal, May 2018

Part-crystalline part-liquid state and rattling-like thermal damping in materials with chemical-bond hierarchy
journal, October 2014

  • Qiu, Wujie; Xi, Lili; Wei, Ping
  • Proceedings of the National Academy of Sciences, Vol. 111, Issue 42
  • DOI: 10.1073/pnas.1410349111

Vacancy-induced dislocations within grains for high-performance PbSe thermoelectrics
journal, January 2017

  • Chen, Zhiwei; Ge, Binghui; Li, Wen
  • Nature Communications, Vol. 8, Issue 1
  • DOI: 10.1038/ncomms13828

Orbitally driven giant phonon anharmonicity in SnSe
journal, October 2015

  • Li, C. W.; Hong, J.; May, A. F.
  • Nature Physics, Vol. 11, Issue 12
  • DOI: 10.1038/nphys3492

Emergence of a weak topological insulator from the Bi x Se y family
journal, April 2017

  • Majhi, Kunjalata; Pal, Koushik; Lohani, Himanshu
  • Applied Physics Letters, Vol. 110, Issue 16
  • DOI: 10.1063/1.4981875

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
journal, April 2008

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

Understanding thermoelectric properties from high-throughput calculations: trends, insights, and comparisons with experiment
journal, January 2016

  • Chen, Wei; Pöhls, Jan-Hendrik; Hautier, Geoffroy
  • Journal of Materials Chemistry C, Vol. 4, Issue 20
  • DOI: 10.1039/C5TC04339E

Promising Thermoelectric Bulk Materials with 2D Structures
journal, July 2017

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

Crystal Orbital Hamilton Population (COHP) Analysis As Projected from Plane-Wave Basis Sets
journal, June 2011

  • Deringer, Volker L.; Tchougréeff, Andrei L.; Dronskowski, Richard
  • The Journal of Physical Chemistry A, Vol. 115, Issue 21
  • DOI: 10.1021/jp202489s

Localized Vibrations of Bi Bilayer Leading to Ultralow Lattice Thermal Conductivity and High Thermoelectric Performance in Weak Topological Insulator n- Type BiSe
journal, April 2018

  • Samanta, Manisha; Pal, Koushik; Pal, Provas
  • Journal of the American Chemical Society, Vol. 140, Issue 17
  • DOI: 10.1021/jacs.8b02691

Electron–phonon coupling in hybrid lead halide perovskites
journal, May 2016

  • Wright, Adam D.; Verdi, Carla; Milot, Rebecca L.
  • Nature Communications, Vol. 7, Issue 1
  • DOI: 10.1038/ncomms11755

Inverse Band Structure Design via Materials Database Screening: Application to Square Planar Thermoelectrics
journal, February 2018

Phonon-glass electron-crystal thermoelectric clathrates: Experiments and theory
journal, June 2014

  • Takabatake, Toshiro; Suekuni, Koichiro; Nakayama, Tsuneyoshi
  • Reviews of Modern Physics, Vol. 86, Issue 2
  • DOI: 10.1103/RevModPhys.86.669

From Bonding Asymmetry to Anharmonic Rattling in Cu 12 Sb 4 S 13 Tetrahedrites: When Lone-Pair Electrons Are Not So Lonely
journal, May 2015

  • Lai, Wei; Wang, Yuxing; Morelli, Donald T.
  • Advanced Functional Materials, Vol. 25, Issue 24
  • DOI: 10.1002/adfm.201500766

Ab initio study of electron mean free paths and thermoelectric properties of lead telluride
journal, September 2017

Lone pair electrons minimize lattice thermal conductivity
journal, January 2013

  • Nielsen, Michele D.; Ozolins, Vidvuds; Heremans, Joseph P.
  • Energy Environ. Sci., Vol. 6, Issue 2
  • DOI: 10.1039/C2EE23391F

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