Nanodopant-Induced Band Modulation in AgPbmSbTe2+m-Type Thermoelectrics

Zhang, Yi; Ke, Xuezhi; Chen, Changfeng; Yang, Jihui; Kent, Paul R. C.

doi:10.1103/PhysRevLett.106.206601

Title: Nanodopant-Induced Band Modulation in AgPb_mSbTe_2+m-Type Thermoelectrics

Authors:: Zhang, Yi; Ke, Xuezhi; Chen, Changfeng; Yang, Jihui; Kent, Paul R. C.

Publication Date:: Fri May 20 00:00:00 EDT 2011

Sponsoring Org.:: USDOE

OSTI Identifier:: 1099424

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Review Letters

Additional Journal Information:: Journal Name: Physical Review Letters Journal Volume: 106 Journal Issue: 20; Journal ID: ISSN 0031-9007

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Zhang, Yi, Ke, Xuezhi, Chen, Changfeng, Yang, Jihui, and Kent, Paul R. C. Nanodopant-Induced Band Modulation in AgPbmSbTe2+m-Type Thermoelectrics.  United States: N. p., 2011. 
Web.  doi:10.1103/PhysRevLett.106.206601.

Copy to clipboard


                    Zhang, Yi, Ke, Xuezhi, Chen, Changfeng, Yang, Jihui, & Kent, Paul R. C. Nanodopant-Induced Band Modulation in AgPbmSbTe2+m-Type Thermoelectrics.  United States.  https://doi.org/10.1103/PhysRevLett.106.206601

Copy to clipboard


                    Zhang, Yi, Ke, Xuezhi, Chen, Changfeng, Yang, Jihui, and Kent, Paul R. C. Fri .  
"Nanodopant-Induced Band Modulation in AgPbmSbTe2+m-Type Thermoelectrics".  United States.  https://doi.org/10.1103/PhysRevLett.106.206601.

Copy to clipboard


                    
@article{osti_1099424,

  title        = {Nanodopant-Induced Band Modulation in AgPbmSbTe2+m-Type Thermoelectrics},

  author       = {Zhang, Yi and Ke, Xuezhi and Chen, Changfeng and Yang, Jihui and Kent, Paul R. C.},

  abstractNote = {},

  doi          = {10.1103/PhysRevLett.106.206601},

  journal      = {Physical Review Letters},

  number       = 20,

  volume       = 106,

  place        = {United States},

  year         = {Fri May 20 00:00:00 EDT 2011},

  month        = {Fri May 20 00:00:00 EDT 2011}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Accepted Manuscript (Publisher)

Publisher's Version of Record
https://doi.org/10.1103/PhysRevLett.106.206601

Other availability

Search WorldCat to find libraries that may hold this journal

Citation Metrics:

Cited by: 16 works

Citation information provided by
Web of Science

Save / Share:

Export Metadata

Save to My Library

Works referenced in this record:

Electronic transport properties of $PbTe$ and ${AgPb}_{m} {SbTe}_{2 + m}$ systems
journal, September 2006

Bilc, D. I.; Mahanti, S. D.; Kanatzidis, M. G.
Physical Review B, Vol. 74, Issue 12
DOI: 10.1103/PhysRevB.74.125202

Substitution of Bi for Sb and its Role in the Thermoelectric Properties and Nanostructuring in Ag _{1− x} Pb ₁₈ MTe ₂₀ (M = Bi, Sb) ( x = 0, 0.14, 0.3)
journal, May 2008

Han, Mi-Kyung; Hoang, Khang; Kong, Huijun
Chemistry of Materials, Vol. 20, Issue 10
DOI: 10.1021/cm703661g

Thermopower enhancement in lead telluride nanostructures
journal, September 2004

Heremans, Joseph P.; Thrush, Christopher M.; Morelli, Donald T.
Physical Review B, Vol. 70, Issue 11
DOI: 10.1103/PhysRevB.70.115334

High Figure of Merit in Nanostructured n-Type KPb _m SbTe _{m +2} Thermoelectric Materials ^†
journal, February 2010

Poudeu, Pierre F. P.; Guéguen, Aurélie; Wu, Chun-I
Chemistry of Materials, Vol. 22, Issue 3
DOI: 10.1021/cm902001c

Doping-dependent thermopower of PbTe from Boltzmann transport calculations
journal, May 2010

Singh, David J.
Physical Review B, Vol. 81, Issue 19
DOI: 10.1103/PhysRevB.81.195217

Nanostructuring, Compositional Fluctuations, and Atomic Ordering in the Thermoelectric Materials AgPb_mSbTe₂₊_m. The Myth of Solid Solutions
journal, June 2005

Quarez, Eric; Hsu, Kuei-Fang; Pcionek, Robert
Journal of the American Chemical Society, Vol. 127, Issue 25, p. 9177-9190
DOI: 10.1021/ja051653o

Nanostructuring and High Thermoelectric Efficiency in p-Type Ag(Pb_1–ySn_y)_mSbTe_2+m
journal, May 2006

Androulakis, J.; Hsu, K. F.; Pcionek, R.
Advanced Materials, Vol. 18, Issue 9, p. 1170-1173
DOI: 10.1002/adma.200502770

Calculation of the Temperature Dependence of the Energy Gaps in PbTe and SnTe
journal, February 1971

Tsang, Y. W.; Cohen, Marvin L.
Physical Review B, Vol. 3, Issue 4
DOI: 10.1103/PhysRevB.3.1254

Cubic AgPb_mSbTe_2+m: Bulk Thermoelectric Materials with High Figure of Merit
journal, February 2004

Hsu, Kuei Fang; Loo, Sim; Guo, Fu
Science, Vol. 303, Issue 5659, p. 818-821
DOI: 10.1126/science.1092963

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

Kresse, G.; Furthmüller, J.
Physical Review B, Vol. 54, Issue 16, p. 11169-11186
DOI: 10.1103/PhysRevB.54.11169

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

Kresse, G.; Joubert, D.
Physical Review B, Vol. 59, Issue 3, p. 1758-1775
DOI: 10.1103/PhysRevB.59.1758

Role of Self-Organization, Nanostructuring, and Lattice Strain on Phonon Transport in NaPb _{18- x} Sn _x BiTe ₂₀ Thermoelectric Materials
journal, December 2009

He, Jiaqing; Gueguen, Aurelie; Sootsman, Joseph R.
Journal of the American Chemical Society, Vol. 131, Issue 49
DOI: 10.1021/ja905448b

Resonant States in the Electronic Structure of the High Performance Thermoelectrics ${A g P b}_{m} S b T e_{2 + m}$ : The Role of Ag-Sb Microstructures
journal, September 2004

Bilc, Daniel; Mahanti, S. D.; Quarez, Eric
Physical Review Letters, Vol. 93, Issue 14
DOI: 10.1103/PhysRevLett.93.146403

Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies
journal, October 1986

Hybertsen, Mark S.; Louie, Steven G.
Physical Review B, Vol. 34, Issue 8, p. 5390-5413
DOI: 10.1103/PhysRevB.34.5390

Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
journal, September 1992

Perdew, John P.; Chevary, J. A.; Vosko, S. H.
Physical Review B, Vol. 46, Issue 11
DOI: 10.1103/PhysRevB.46.6671

Observation of Anderson Localization in an Electron Gas
journal, May 1969

Cutler, Melvin; Mott, N. F.
Physical Review, Vol. 181, Issue 3
DOI: 10.1103/PhysRev.181.1336

Nanostructured Thermoelectrics: The New Paradigm? ^†
journal, February 2010

Kanatzidis, Mercouri G.
Chemistry of Materials, Vol. 22, Issue 3
DOI: 10.1021/cm902195j

Theory of enhancement of thermoelectric properties of materials with nanoinclusions
journal, June 2008

Faleev, Sergey V.; Léonard, François
Physical Review B, Vol. 77, Issue 21
DOI: 10.1103/PhysRevB.77.214304

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

Barabash, S. V.; Ozolins, V.; Wolverton, C.
Physical Review Letters, Vol. 101, Issue 15
DOI: 10.1103/PhysRevLett.101.155704

Thermal Conductivity Reduction and Thermoelectric Figure of Merit Increase by Embedding Nanoparticles in Crystalline Semiconductors
journal, February 2006

Kim, Woochul; Zide, Joshua; Gossard, Arthur
Physical Review Letters, Vol. 96, Issue 4
DOI: 10.1103/PhysRevLett.96.045901

Nuclear-Magnetic-Resonance Studies in PbTe and ${Pb}_{1 - x} {Sn}_{x} Te$ : An Experimental Determination of $\vec{k} \cdot \vec{p}$ Band Parameters and Magnetic Hyperfine Constants
journal, June 1973

Hewes, C. Robert; Adler, Michael S.; Senturia, Stephen D.
Physical Review B, Vol. 7, Issue 12
DOI: 10.1103/PhysRevB.7.5195

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

Madsen, Georg K. H.; Singh, David J.
Computer Physics Communications, Vol. 175, Issue 1
DOI: 10.1016/j.cpc.2006.03.007

Thermoelectric Properties and Nanostructuring in the p-Type Materials NaPb _{18− x} Sn _x MTe ₂₀ (M = Sb, Bi)
journal, April 2009

Guéguen, Aurélie; Poudeu, Pierre F. P.; Li, Chang-Peng
Chemistry of Materials, Vol. 21, Issue 8
DOI: 10.1021/cm803519p

Fundamentals of Semiconductors
book, January 2010

Yu, Peter Y.; Cardona, Manuel
Graduate Texts in Physics
DOI: 10.1007/978-3-642-00710-1

Microstructure and a Nucleation Mechanism for Nanoprecipitates in $PbTe − {AgSbTe}_{2}$
journal, October 2009

Ke, Xuezhi; Chen, Changfeng; Yang, Jihui
Physical Review Letters, Vol. 103, Issue 14
DOI: 10.1103/PhysRevLett.103.145502

Nanostructures and defects in thermoelectric AgPb18SbTe20 single crystal
journal, May 2009

Wu, Lijun; Zheng, Jin-Cheng; Zhou, Juan
Journal of Applied Physics, Vol. 105, Issue 9
DOI: 10.1063/1.3124364

Nanostructures versus Solid Solutions: Low Lattice Thermal Conductivity and Enhanced Thermoelectric Figure of Merit in Pb _9.6 Sb _0.2 Te ₁₀ _- _x Se _x Bulk Materials
journal, November 2006

Poudeu, Pierre F. P.; D'Angelo, Jonathan; Kong, Huijun
Journal of the American Chemical Society, Vol. 128, Issue 44
DOI: 10.1021/ja0647811

Impurity clustering and impurity-induced bands in PbTe-, SnTe-, and GeTe-based bulk thermoelectrics
journal, March 2010

Hoang, Khang; Mahanti, S. D.; Kanatzidis, Mercouri G.
Physical Review B, Vol. 81, Issue 11
DOI: 10.1103/PhysRevB.81.115106

First-principles calculations of Ag-Sb nanodot formation in thermoelectric $Ag {Pb}_{m} Sb {Te}_{2 + m}$ $(m = 6, 14, 30)$
journal, March 2006

Hazama, Hirofumi; Mizutani, Uichiro; Asahi, Ryoji
Physical Review B, Vol. 73, Issue 11
DOI: 10.1103/PhysRevB.73.115108

Thermoelectric Properties of the Compounds AgPb _m LaTe _{m +2} ^†
journal, February 2010

Ahn, Kyunghan; Li, Chang-Peng; Uher, Ctirad
Chemistry of Materials, Vol. 22, Issue 3
DOI: 10.1021/cm901668h

Similar Records in DOE PAGES and OSTI.GOV collections:

Structure of Polycrystalline Thermoelectric Bulk Material AgPb_mSbTe_2+m

Conference Howe, Jane Y

No abstract prepared.
Nanoscale clusters in the high performance thermoelectric AgPb{sub m}SbTe{sub m+2}

Journal Article Lin, H ; Bozin, E S ; Billinge, S J.L. ; ... - Physical Review. B, Condensed Matter and Materials Physics

The local structure of the AgPb{sub m}SbTe{sub m+2} series of thermoelectric materials has been studied using the atomic pair distribution function (PDF) method. Three candidate-models were attempted for the structure of this class of materials using either a one- or a two-phase modeling procedure. Combining modeling the PDF with HRTEM data we show that AgPb{sub m}SbTe{sub m+2} contains nanoscale inclusions with composition close to AgPb{sub 3}SbTe{sub 5} randomly embedded in a PbTe matrix.
https://doi.org/10.1103/PhysRevB.72.174113
Nanoscale clusters in the high performance thermoelectric AgPb[subscript m]SbTe[subscript m+2]

Journal Article Lin, H ; Boin, E S ; Billinge, S J.L. ; ... - Phys. Rev. B
Nanodopant-Induced Band Modulation in AgPbmSbTe2+m-Type Nanocomposites

Journal Article Zhang, Yi ; Ke, Xuezhi ; Chen, Changfeng ; ... - Physical Review Letters

We elucidate the fundamental physics of nanoscale dopants in narrow band-gap thermoelectric nanocomposites XPbmYTe2+m (X=Ag,Na; Y=Sb,Bi) using first-principles calculations. Our re- sults unveil distinct band-structure modulations, most notably a sizable band-gap widening driven by nanodopant-induced lattice strain and a band split-off at the conduction band minimum caused by the spin-orbit interaction of the dopant Sb or Bi atoms. Boltzmann transport calculations demon- strate that these band modulations have significant but competing effects on high-temperature elec- tron transport behavior. These results offer insights for understanding recent experimental findings and suggest principles for optimizing thermoelectric properties of narrow band-gap semiconductors.
https://doi.org/10.1103/PhysRevLett.106.206601
High figure of merit in nanostructured n-type KPb{sub m}SbTe{sub m+2} thermoelectric materials.

Journal Article Poudeu, P F. P. ; Gueguen, A ; Wu, C-I ; ... - Chem. Mater.

We demonstrate that the KPb{sub m}SbTe{sub 2+m} system (PLAT-m for tellurium, antimony, lead potassium, m = 19-21) of materials exhibits high thermoelectric performance. Samples with compositions K{sub 1-x}Pb{sub m+{delta}}Sb{sub 1+{gamma}}Te{sub m+2} were prepared using several combinations of x, {delta}, {gamma} and m and their thermoelectric properties were investigated in the temperature range of 300-800 K. All K{sub 1-x}Pb{sub m+{delta}}Sb{sub 1+{gamma}}Te{sub m+2} samples exhibited n-type conduction over the measured temperature range. Their lattice thermal conductivities were found to be significantly reduced when compared to PbTe and even AgPb{sub m}SbTe{sub m+2}. For example, for K{sub 0.95}Pb{sub 20}Sb{sub 1.2}Te{sub 22} a lattice thermalmore »« less
https://doi.org/10.1021/cm902001c

Similar Records

Title: Nanodopant-Induced Band Modulation in AgPbmSbTe2+m-Type Thermoelectrics

Citation Formats

Electronic transport properties of PbTe and AgPb m SbTe 2 + m systems journal, September 2006

Substitution of Bi for Sb and its Role in the Thermoelectric Properties and Nanostructuring in Ag 1− x Pb 18 MTe 20 (M = Bi, Sb) ( x = 0, 0.14, 0.3) journal, May 2008

Thermopower enhancement in lead telluride nanostructures journal, September 2004

High Figure of Merit in Nanostructured n-Type KPb m SbTe m +2 Thermoelectric Materials † journal, February 2010

Doping-dependent thermopower of PbTe from Boltzmann transport calculations journal, May 2010

Nanostructuring, Compositional Fluctuations, and Atomic Ordering in the Thermoelectric Materials AgPbmSbTe2+m. The Myth of Solid Solutions journal, June 2005

Nanostructuring and High Thermoelectric Efficiency in p-Type Ag(Pb1–ySny)mSbTe2+m journal, May 2006

Calculation of the Temperature Dependence of the Energy Gaps in PbTe and SnTe journal, February 1971

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

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

Role of Self-Organization, Nanostructuring, and Lattice Strain on Phonon Transport in NaPb 18- x Sn x BiTe 20 Thermoelectric Materials journal, December 2009

Resonant States in the Electronic Structure of the High Performance Thermoelectrics A g P b m S b T e 2 + m : The Role of Ag-Sb Microstructures journal, September 2004

Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies journal, October 1986

Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation journal, September 1992

Observation of Anderson Localization in an Electron Gas journal, May 1969

Nanostructured Thermoelectrics: The New Paradigm? † journal, February 2010

Theory of enhancement of thermoelectric properties of materials with nanoinclusions journal, June 2008

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

Thermal Conductivity Reduction and Thermoelectric Figure of Merit Increase by Embedding Nanoparticles in Crystalline Semiconductors journal, February 2006

Nuclear-Magnetic-Resonance Studies in PbTe and Pb 1 − x Sn x Te : An Experimental Determination of k → · p → Band Parameters and Magnetic Hyperfine Constants journal, June 1973

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

Thermoelectric Properties and Nanostructuring in the p-Type Materials NaPb 18− x Sn x MTe 20 (M = Sb, Bi) journal, April 2009

Fundamentals of Semiconductors book, January 2010

Microstructure and a Nucleation Mechanism for Nanoprecipitates in PbTe − AgSbTe 2 journal, October 2009

Nanostructures and defects in thermoelectric AgPb18SbTe20 single crystal journal, May 2009

Nanostructures versus Solid Solutions: Low Lattice Thermal Conductivity and Enhanced Thermoelectric Figure of Merit in Pb 9.6 Sb 0.2 Te 10 - x Se x Bulk Materials journal, November 2006

Impurity clustering and impurity-induced bands in PbTe-, SnTe-, and GeTe-based bulk thermoelectrics journal, March 2010

First-principles calculations of Ag-Sb nanodot formation in thermoelectric Ag Pb m Sb Te 2 + m ( m = 6 , 14 , 30 ) journal, March 2006

Thermoelectric Properties of the Compounds AgPb m LaTe m +2 † journal, February 2010

Title: Nanodopant-Induced Band Modulation in AgPb_mSbTe_2+m-Type Thermoelectrics

Electronic transport properties of $PbTe$ and ${AgPb}_{m} {SbTe}_{2 + m}$ systems
journal, September 2006

Substitution of Bi for Sb and its Role in the Thermoelectric Properties and Nanostructuring in Ag _{1− x} Pb ₁₈ MTe ₂₀ (M = Bi, Sb) ( x = 0, 0.14, 0.3)
journal, May 2008

Thermopower enhancement in lead telluride nanostructures
journal, September 2004

High Figure of Merit in Nanostructured n-Type KPb _m SbTe _{m +2} Thermoelectric Materials ^†
journal, February 2010

Doping-dependent thermopower of PbTe from Boltzmann transport calculations
journal, May 2010

Nanostructuring, Compositional Fluctuations, and Atomic Ordering in the Thermoelectric Materials AgPb_mSbTe₂₊_m. The Myth of Solid Solutions
journal, June 2005

Nanostructuring and High Thermoelectric Efficiency in p-Type Ag(Pb_1–ySn_y)_mSbTe_2+m
journal, May 2006

Calculation of the Temperature Dependence of the Energy Gaps in PbTe and SnTe
journal, February 1971

Cubic AgPb_mSbTe_2+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

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

Role of Self-Organization, Nanostructuring, and Lattice Strain on Phonon Transport in NaPb _{18- x} Sn _x BiTe ₂₀ Thermoelectric Materials
journal, December 2009

Resonant States in the Electronic Structure of the High Performance Thermoelectrics ${A g P b}_{m} S b T e_{2 + m}$ : The Role of Ag-Sb Microstructures
journal, September 2004

Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies
journal, October 1986

Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
journal, September 1992

Observation of Anderson Localization in an Electron Gas
journal, May 1969

Nanostructured Thermoelectrics: The New Paradigm? ^†
journal, February 2010

Theory of enhancement of thermoelectric properties of materials with nanoinclusions
journal, June 2008

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

Thermal Conductivity Reduction and Thermoelectric Figure of Merit Increase by Embedding Nanoparticles in Crystalline Semiconductors
journal, February 2006

Nuclear-Magnetic-Resonance Studies in PbTe and ${Pb}_{1 - x} {Sn}_{x} Te$ : An Experimental Determination of $\vec{k} \cdot \vec{p}$ Band Parameters and Magnetic Hyperfine Constants
journal, June 1973

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

Thermoelectric Properties and Nanostructuring in the p-Type Materials NaPb _{18− x} Sn _x MTe ₂₀ (M = Sb, Bi)
journal, April 2009

Fundamentals of Semiconductors
book, January 2010

Microstructure and a Nucleation Mechanism for Nanoprecipitates in $PbTe − {AgSbTe}_{2}$
journal, October 2009

Nanostructures and defects in thermoelectric AgPb18SbTe20 single crystal
journal, May 2009

Nanostructures versus Solid Solutions: Low Lattice Thermal Conductivity and Enhanced Thermoelectric Figure of Merit in Pb _9.6 Sb _0.2 Te ₁₀ _- _x Se _x Bulk Materials
journal, November 2006

Impurity clustering and impurity-induced bands in PbTe-, SnTe-, and GeTe-based bulk thermoelectrics
journal, March 2010

First-principles calculations of Ag-Sb nanodot formation in thermoelectric $Ag {Pb}_{m} Sb {Te}_{2 + m}$ $(m = 6, 14, 30)$
journal, March 2006

Thermoelectric Properties of the Compounds AgPb _m LaTe _{m +2} ^†
journal, February 2010