High potential thermoelectric figure of merit in ternary La3Cu3X4 (X = P, As, Sb and Bi) compounds

Pandey, Tribhuwan; Parker, David S.

doi:10.1038/s41598-017-14658-5

Title: High potential thermoelectric figure of merit in ternary La₃Cu₃X₄ (X = P, As, Sb and Bi) compounds

Abstract

Here, we investigate the thermoelectric properties of the relatively unexplored rare-earth ternary compounds La₃Cu₃X₄ (X= Bi, Sb, As, and P) using first principles electronic structure and Boltzmann transport calculations. These compounds, of which the La₃Cu₃Sb₄ and La₃Cu₃Bi₄ compounds have previously been synthesized, are all predicted to semiconductors and present a wide range of band gaps varying from 0.23 eV (for the Bi compound) to 0.87 eV (for the P compound). We further find a mixture of light and heavy bands, which results in a high thermoelectric power factor. In addition we find that at high temperatures of 1000 K these compounds exhibit lattice thermal conductivity less than 1 W/m-K. The combination of low thermal conductivity and good transport properties results in a predicted ZT as high as ~1.5 for both La₃Cu₃P₄ and La₃Cu₃As₄, under high p-type doping. This predicted high performance makes these compounds promising candidates for high performance thermoelectric performance and thus merits further experimental investigation.

Authors:

^[1]; Parker, David S. ^[1]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Publication Date:: Fri Oct 27 00:00:00 EDT 2017

Research Org.:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Org.:: USDOE

OSTI Identifier:: 1407795

Grant/Contract Number:: AC05-00OR22725

Resource Type:: Accepted Manuscript

Journal Name:: Scientific Reports

Additional Journal Information:: Journal Volume: 7; Journal Issue: 1; Journal ID: ISSN 2045-2322

Publisher:: Nature Publishing Group

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE

Citation Formats


                    Pandey, Tribhuwan, and Parker, David S. High potential thermoelectric figure of merit in ternary La3Cu3X4 (X = P, As, Sb and Bi) compounds.  United States: N. p., 2017. 
Web.  doi:10.1038/s41598-017-14658-5.

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                    Pandey, Tribhuwan, & Parker, David S. High potential thermoelectric figure of merit in ternary La3Cu3X4 (X = P, As, Sb and Bi) compounds.  United States.  https://doi.org/10.1038/s41598-017-14658-5

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                    Pandey, Tribhuwan, and Parker, David S. Fri .  
"High potential thermoelectric figure of merit in ternary La3Cu3X4 (X = P, As, Sb and Bi) compounds".  United States.  https://doi.org/10.1038/s41598-017-14658-5.  https://www.osti.gov/servlets/purl/1407795.

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@article{osti_1407795,

  title        = {High potential thermoelectric figure of merit in ternary La3Cu3X4 (X = P, As, Sb and Bi) compounds},

  author       = {Pandey, Tribhuwan and Parker, David S.},

  abstractNote = {Here, we investigate the thermoelectric properties of the relatively unexplored rare-earth ternary compounds La3Cu3X4 (X= Bi, Sb, As, and P) using first principles electronic structure and Boltzmann transport calculations. These compounds, of which the La3Cu3Sb4 and La3Cu3Bi4 compounds have previously been synthesized, are all predicted to semiconductors and present a wide range of band gaps varying from 0.23 eV (for the Bi compound) to 0.87 eV (for the P compound). We further find a mixture of light and heavy bands, which results in a high thermoelectric power factor. In addition we find that at high temperatures of 1000 K these compounds exhibit lattice thermal conductivity less than 1 W/m-K. The combination of low thermal conductivity and good transport properties results in a predicted ZT as high as ~1.5 for both La3Cu3P4 and La3Cu3As4, under high p-type doping. This predicted high performance makes these compounds promising candidates for high performance thermoelectric performance and thus merits further experimental investigation.},

  doi          = {10.1038/s41598-017-14658-5},

  journal      = {Scientific Reports},

  number       = 1,

  volume       = 7,

  place        = {United States},

  year         = {Fri Oct 27 00:00:00 EDT 2017},

  month        = {Fri Oct 27 00:00:00 EDT 2017}

}

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Y3Au3Sb4 type structure La3Cu3Bi4: synthesis, structure and property
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The best thermoelectric.
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Mahan, G. D.; Sofo, J. O.
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IEEE Transactions on Magnetics, Vol. 30, Issue 6
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Title: High potential thermoelectric figure of merit in ternary La3Cu3X4 (X = P, As, Sb and Bi) compounds

Abstract

Citation Formats

CALYPSO: A method for crystal structure prediction journal, October 2012

Strukturuntersuchungen im System Kupfer-Antimon journal, March 1958

Distorted Phosphorus and Copper Square-Planar Layers in LaCu 1+ x P 2 and LaCu 4 P 3 : Synthesis, Crystal Structure, and Physical Properties journal, October 2014

Low-Dimensional Transport and Large Thermoelectric Power Factors in Bulk Semiconductors by Band Engineering of Highly Directional Electronic States text, January 2014

AFLOW: An automatic framework for high-throughput materials discovery text, January 2013

Projector augmented-wave method journal, December 1994

Thermoelectric Properties of Mg 2 ( Ge , Sn ) : Model and Optimization of Z T journal, February 2016

Guest–Framework Interaction in Type I Inorganic Clathrates with Promising Thermoelectric Properties: On the Ionic versus Neutral Nature of the Alkaline-Earth Metal Guest A in A8Ga16Ge30 (A=Sr, Ba) journal, September 2003

Electrical and thermal transport properties of intermediate-valence YbAl3 journal, August 2002

A simple effective potential for exchange journal, June 2006

From ultrasoft pseudopotentials to the projector augmented-wave method journal, January 1999

n-type thermoelectric material Mg 2 Sn 0.75 Ge 0.25 for high power generation journal, March 2015

An alternative way of linearizing the augmented plane-wave method journal, March 2000

High-performance bulk thermoelectrics with all-scale hierarchical architectures journal, September 2012

Enhancement of Thermoelectric Efficiency in PbTe by Distortion of the Electronic Density of States journal, July 2008

Low-Dimensional Transport and Large Thermoelectric Power Factors in Bulk Semiconductors by Band Engineering of Highly Directional Electronic States journal, March 2015

AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations journal, June 2012

NbFeSb-based p-type half-Heuslers for power generation applications journal, January 2014

Inorganic Clathrates for Thermoelectric Applications book, January 2014

Ultralow thermal conductivity and high thermoelectric figure of merit in SnSe crystals journal, April 2014

Electrical and Thermal Properties of Bi 2 Te 3 journal, December 1957

Exploring the configurational space of binary alloys: Different sampling for different cell shapes journal, July 2006

Effect of quantum-well structures on the thermoelectric figure of merit journal, May 1993

Simultaneous enhancement of electrical conductivity and thermopower in Bi 2 S 3 under hydrostatic pressure journal, January 2016

The seebeck coefficient of YbAl2 and YbAl3 journal, September 1974

Nonstoichiometric Rare-Earth Copper Arsenides RECu1+xAs2 (RE=La, Ce, Pr) journal, October 1999

Quantum Dot Superlattice Thermoelectric Materials and Devices journal, September 2002

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

Benefits of Carrier-Pocket Anisotropy to Thermoelectric Performance: The Case of p -Type AgBiSe 2 journal, June 2015

Nowotny-Juza phase KBeX (X = N, P, As, Sb, and Bi) half-Heusler compounds: applicability in photovoltaics and thermoelectric generators journal, December 2022

Thermoelectric properties of AgGaTe 2 and related chalcopyrite structure materials journal, March 2012

Enhanced Thermoelectric Figure of Merit of p-Type Half-Heuslers journal, February 2011

Crystal Structure and Elementary Physical Properties of La5Cu19P12and Ce5Cu19P12 journal, January 1996

Y3Au3Sb4 type structure La3Cu3Bi4: synthesis, structure and property journal, December 2008

High thermopower and ultra low thermal conductivity in Cd-based Zintl phase compounds journal, January 2015

p-Type skutterudites RxMyFe3CoSb12 (R, M = Ba, Ce, Nd, and Yb): Effectiveness of double-filling for the lattice thermal conductivity reduction journal, November 2011

Effect of substitutions on the thermoelectric figure of merit of half-Heusler phases at 800 °C journal, January 2006

Manipulating Band Convergence and Resonant State in Thermoelectric Material SnTe by Mn–In Codoping journal, April 2017

The Thermal Conductivity of Bismuth Telluride journal, February 1956

Ultralow thermal conductivity and high thermoelectric figure of merit in SnSe crystals journal, April 2014

Lattice thermal transport in L a 3 C u 3 X 4 compounds ( X = P , As , Sb , Bi ) : Interplay of anharmonicity and scattering phase space journal, June 2017

Electronic Band Structures off-Electron Ternary Compounds with an Energy Gap journal, January 1992

Crystal structure prediction using ab initio evolutionary techniques: Principles and applications journal, June 2006

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

Predicting stable stoichiometries of compounds via evolutionary global space-group optimization journal, September 2009

Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis journal, February 2013

Realizing high figure of merit in heavy-band p-type half-Heusler thermoelectric materials journal, September 2015

Distorted Phosphorus and Copper Square-Planar Layers in LaCu 1+ x P 2 and LaCu 4 P 3 : Synthesis, Crystal Structure, and Physical Properties journal, October 2014

High Thermoelectric Performance in n-Doped Silicon-Based Chalcogenide Si2Te3 journal, April 2017

n-type thermoelectric material Mg 2 Sn 0.75 Ge 0.25 for high power generation journal, March 2015

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

Designing high-performance layered thermoelectric materials through orbital engineering journal, March 2016

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High-performance bulk thermoelectrics with all-scale hierarchical architectures journal, September 2012

Crystal structure prediction via particle-swarm optimization journal, September 2010

CALYPSO: A method for crystal structure prediction journal, October 2012

High Three-Dimensional Thermoelectric Performance from Low-Dimensional Bands journal, April 2013

Enhancement of Thermoelectric Efficiency in PbTe by Distortion of the Electronic Density of States journal, July 2008

Prediction and accelerated laboratory discovery of previously unknown 18-electron ABX compounds journal, March 2015

p-Type skutterudites RxMyFe3CoSb12 (R, M = Ba, Ce, Nd, and Yb): Effectiveness of double-filling for the lattice thermal conductivity reduction journal, November 2011

Convergence of Conduction Bands as a Means of Enhancing Thermoelectric Performance of n -Type Mg 2 Si 1 − x Sn x Solid Solutions journal, April 2012

Manipulating Band Convergence and Resonant State in Thermoelectric Material SnTe by Mn–In Codoping journal, April 2017

The Thermal Conductivity of Bismuth Telluride journal, February 1956

Magnetic and thermoelectric properties of R3Cu3Sb4 (R=La, Ce, Gd, Er) journal, March 1998

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

High-efficient thermoelectric materials: The case of orthorhombic IV-VI compounds journal, June 2015

Electrical and thermal transport properties of intermediate-valence YbAl3 journal, August 2002

Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential journal, June 2009

Computational investigation of half-Heusler compounds for spintronics applications journal, January 2017

Optical properties and electronic structures of single crystallineRAl3(R=Sc,Yb, and Lu) journal, February 2003

The seebeck coefficient of YbAl2 and YbAl3 journal, September 1974

Strain-induced electronic phase transition and strong enhancement of thermopower of TiS 2 journal, November 2014

Ammonothermalsynthese von kupfernitrid, Cu3N journal, June 1990

Filled Skutterudite Antimonides: A New Class of Thermoelectric Materials journal, May 1996

A simple effective potential for exchange journal, June 2006

Filled Skutterudite Antimonides: A New Class of Thermoelectric Materials journal, May 1996

WS 2 As an Excellent High-Temperature Thermoelectric Material journal, November 2014

Title: High potential thermoelectric figure of merit in ternary La₃Cu₃X₄ (X = P, As, Sb and Bi) compounds

CALYPSO: A method for crystal structure prediction
journal, October 2012

Strukturuntersuchungen im System Kupfer-Antimon
journal, March 1958

Distorted Phosphorus and Copper Square-Planar Layers in LaCu _{1+ x} P ₂ and LaCu ₄ P ₃ : Synthesis, Crystal Structure, and Physical Properties
journal, October 2014

Low-Dimensional Transport and Large Thermoelectric Power Factors in Bulk Semiconductors by Band Engineering of Highly Directional Electronic States
text, January 2014

AFLOW: An automatic framework for high-throughput materials discovery
text, January 2013

Projector augmented-wave method
journal, December 1994

Thermoelectric Properties of ${Mg}_{2} (Ge, Sn)$ : Model and Optimization of $Z T$
journal, February 2016

Guest–Framework Interaction in Type I Inorganic Clathrates with Promising Thermoelectric Properties: On the Ionic versus Neutral Nature of the Alkaline-Earth Metal Guest A in A8Ga16Ge30 (A=Sr, Ba)
journal, September 2003

Electrical and thermal transport properties of intermediate-valence YbAl3
journal, August 2002

A simple effective potential for exchange
journal, June 2006

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

n-type thermoelectric material Mg ₂ Sn _0.75 Ge _0.25 for high power generation
journal, March 2015

An alternative way of linearizing the augmented plane-wave method
journal, March 2000

High-performance bulk thermoelectrics with all-scale hierarchical architectures
journal, September 2012

Enhancement of Thermoelectric Efficiency in PbTe by Distortion of the Electronic Density of States
journal, July 2008

Low-Dimensional Transport and Large Thermoelectric Power Factors in Bulk Semiconductors by Band Engineering of Highly Directional Electronic States
journal, March 2015

AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations
journal, June 2012

NbFeSb-based p-type half-Heuslers for power generation applications
journal, January 2014

Inorganic Clathrates for Thermoelectric Applications
book, January 2014

Ultralow thermal conductivity and high thermoelectric figure of merit in SnSe crystals
journal, April 2014

Electrical and Thermal Properties of ${Bi}_{2}$ ${Te}_{3}$
journal, December 1957

Exploring the configurational space of binary alloys: Different sampling for different cell shapes
journal, July 2006

Effect of quantum-well structures on the thermoelectric figure of merit
journal, May 1993

Simultaneous enhancement of electrical conductivity and thermopower in Bi ₂ S ₃ under hydrostatic pressure
journal, January 2016

The seebeck coefficient of YbAl2 and YbAl3
journal, September 1974

Nonstoichiometric Rare-Earth Copper Arsenides RECu1+xAs2 (RE=La, Ce, Pr)
journal, October 1999

Quantum Dot Superlattice Thermoelectric Materials and Devices
journal, September 2002

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

Benefits of Carrier-Pocket Anisotropy to Thermoelectric Performance: The Case of $p$ -Type ${AgBiSe}_{2}$
journal, June 2015

Nowotny-Juza phase KBeX (X = N, P, As, Sb, and Bi) half-Heusler compounds: applicability in photovoltaics and thermoelectric generators
journal, December 2022

Thermoelectric properties of AgGaTe $_{2}$ and related chalcopyrite structure materials
journal, March 2012

Enhanced Thermoelectric Figure of Merit of p-Type Half-Heuslers
journal, February 2011

Crystal Structure and Elementary Physical Properties of La5Cu19P12and Ce5Cu19P12
journal, January 1996

Y3Au3Sb4 type structure La3Cu3Bi4: synthesis, structure and property
journal, December 2008

High thermopower and ultra low thermal conductivity in Cd-based Zintl phase compounds
journal, January 2015

p-Type skutterudites RxMyFe3CoSb12 (R, M = Ba, Ce, Nd, and Yb): Effectiveness of double-filling for the lattice thermal conductivity reduction
journal, November 2011

Effect of substitutions on the thermoelectric figure of merit of half-Heusler phases at 800 °C
journal, January 2006

Manipulating Band Convergence and Resonant State in Thermoelectric Material SnTe by Mn–In Codoping
journal, April 2017

The Thermal Conductivity of Bismuth Telluride
journal, February 1956

Ultralow thermal conductivity and high thermoelectric figure of merit in SnSe crystals
journal, April 2014

Lattice thermal transport in $L a_{3} C u_{3} X_{4}$ compounds $(X = P, As, Sb, Bi)$ : Interplay of anharmonicity and scattering phase space
journal, June 2017

Electronic Band Structures off-Electron Ternary Compounds with an Energy Gap
journal, January 1992

Crystal structure prediction using ab initio evolutionary techniques: Principles and applications
journal, June 2006

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

Predicting stable stoichiometries of compounds via evolutionary global space-group optimization
journal, September 2009

Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis
journal, February 2013

Realizing high figure of merit in heavy-band p-type half-Heusler thermoelectric materials
journal, September 2015

Distorted Phosphorus and Copper Square-Planar Layers in LaCu _{1+ x} P ₂ and LaCu ₄ P ₃ : Synthesis, Crystal Structure, and Physical Properties
journal, October 2014

High Thermoelectric Performance in n-Doped Silicon-Based Chalcogenide Si₂Te₃
journal, April 2017

n-type thermoelectric material Mg ₂ Sn _0.75 Ge _0.25 for high power generation
journal, March 2015

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

Designing high-performance layered thermoelectric materials through orbital engineering
journal, March 2016

The best thermoelectric.
journal, July 1996

High-performance bulk thermoelectrics with all-scale hierarchical architectures
journal, September 2012

Crystal structure prediction via particle-swarm optimization
journal, September 2010

CALYPSO: A method for crystal structure prediction
journal, October 2012

High Three-Dimensional Thermoelectric Performance from Low-Dimensional Bands
journal, April 2013

Enhancement of Thermoelectric Efficiency in PbTe by Distortion of the Electronic Density of States
journal, July 2008

Prediction and accelerated laboratory discovery of previously unknown 18-electron ABX compounds
journal, March 2015

p-Type skutterudites RxMyFe3CoSb12 (R, M = Ba, Ce, Nd, and Yb): Effectiveness of double-filling for the lattice thermal conductivity reduction
journal, November 2011

Convergence of Conduction Bands as a Means of Enhancing Thermoelectric Performance of $n$ -Type ${Mg}_{2} {Si}_{1 - x} {Sn}_{x}$ Solid Solutions
journal, April 2012

Manipulating Band Convergence and Resonant State in Thermoelectric Material SnTe by Mn–In Codoping
journal, April 2017

The Thermal Conductivity of Bismuth Telluride
journal, February 1956

Magnetic and thermoelectric properties of R3Cu3Sb4 (R=La, Ce, Gd, Er)
journal, March 1998

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

High-efficient thermoelectric materials: The case of orthorhombic IV-VI compounds
journal, June 2015

Electrical and thermal transport properties of intermediate-valence YbAl3
journal, August 2002

Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential
journal, June 2009

Computational investigation of half-Heusler compounds for spintronics applications
journal, January 2017

Optical properties and electronic structures of single crystallineRAl3(R=Sc,Yb, and Lu)
journal, February 2003

The seebeck coefficient of YbAl2 and YbAl3
journal, September 1974

Strain-induced electronic phase transition and strong enhancement of thermopower of ${TiS}_{2}$
journal, November 2014

Ammonothermalsynthese von kupfernitrid, Cu3N
journal, June 1990

Filled Skutterudite Antimonides: A New Class of Thermoelectric Materials
journal, May 1996

A simple effective potential for exchange
journal, June 2006

Filled Skutterudite Antimonides: A New Class of Thermoelectric Materials
journal, May 1996

WS ₂ As an Excellent High-Temperature Thermoelectric Material
journal, November 2014

Quantum Dot Superlattice Thermoelectric Materials and Devices
journal, September 2002

Prediction and accelerated laboratory discovery of previously unknown 18-electron ABX compounds
text, January 2014