Connecting thermoelectric performance and topological-insulator behavior: Bi2Te3 and Bi2Te2Se from first principles

doi:10.1103/PhysRevApplied.3.014004

Title: Connecting thermoelectric performance and topological-insulator behavior: Bi₂Te₃ and Bi₂Te₂Se from first principles

Abstract

Thermoelectric performance is of interest for numerous applications such as waste-heat recovery and solid-state energy conversion and will be seen to be closely connected to topological-insulator behavior. In this paper, we here report first-principles transport and defect calculations for Bi₂Te₂Se in relation to Bi₂Te₃. The two compounds are found to contain remarkably different electronic structures in spite of being isostructural and isoelectronic. We also discuss these results in terms of the topological-insulator characteristics of these compounds.

Authors:

Shi, Hongliang ^[1]; Parker, David S. ^[1]; Du, Mao-Hua ^[1]; Singh, David J. ^[1]

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

Publication Date:: 2015-01-20

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

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1265299

Alternate Identifier(s):: OSTI ID: 1180166

Grant/Contract Number:: AC05-00OR22725

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review Applied

Additional Journal Information:: Journal Volume: 3; Journal Issue: 1; Journal ID: ISSN 2331-7019

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; 30 DIRECT ENERGY CONVERSION; 32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATION

Citation Formats


                    Shi, Hongliang, Parker, David S., Du, Mao-Hua, and Singh, David J. Connecting thermoelectric performance and topological-insulator behavior: Bi2Te3 and Bi2Te2Se from first principles.  United States: N. p., 2015. 
        Web.  doi:10.1103/PhysRevApplied.3.014004.

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                    Shi, Hongliang, Parker, David S., Du, Mao-Hua, & Singh, David J. Connecting thermoelectric performance and topological-insulator behavior: Bi2Te3 and Bi2Te2Se from first principles.  United States.  doi:10.1103/PhysRevApplied.3.014004.

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                    Shi, Hongliang, Parker, David S., Du, Mao-Hua, and Singh, David J. Tue .  
        "Connecting thermoelectric performance and topological-insulator behavior: Bi2Te3 and Bi2Te2Se from first principles".  United States.  doi:10.1103/PhysRevApplied.3.014004.  https://www.osti.gov/servlets/purl/1265299.

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@article{osti_1265299,

  title        = {Connecting thermoelectric performance and topological-insulator behavior: Bi2Te3 and Bi2Te2Se from first principles},

  author       = {Shi, Hongliang and Parker, David S. and Du, Mao-Hua and Singh, David J.},

  abstractNote = {Thermoelectric performance is of interest for numerous applications such as waste-heat recovery and solid-state energy conversion and will be seen to be closely connected to topological-insulator behavior. In this paper, we here report first-principles transport and defect calculations for Bi2Te2Se in relation to Bi2Te3. The two compounds are found to contain remarkably different electronic structures in spite of being isostructural and isoelectronic. We also discuss these results in terms of the topological-insulator characteristics of these compounds.},

  doi          = {10.1103/PhysRevApplied.3.014004},

  journal      = {Physical Review Applied},

  number       = 1,

  volume       = 3,

  place        = {United States},

  year         = {2015},

  month        = {1}

}

Copy to clipboard

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DOI: 10.1103/PhysRevApplied.3.014004

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Works referencing / citing this record:

Large thermoelectric power factor from crystal symmetry-protected non-bonding orbital in half-Heuslers
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Zhou, Jiawei; Zhu, Hangtian; Liu, Te-Huan
Nature Communications, Vol. 9, Issue 1
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Bulk assembly of organic metal halide nanotubes
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Lin, Haoran; Zhou, Chenkun; Tian, Yu
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Anisotropic thermoelectric properties of Weyl semimetal NbX (X = P and As): a potential thermoelectric material
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Zhou, Yu; Zhao, Ying-Qin; Zeng, Zhao-Yi
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Large transverse thermoelectric figure of merit in a topological Dirac semimetal
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Zhou, Jiawei; Zhu, Hangtian; Liu, Te-Huan
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Bulk assembly of organic metal halide nanotubes
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Lin, Haoran; Zhou, Chenkun; Tian, Yu
Chemical Science, Vol. 8, Issue 12
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Anisotropic thermoelectric properties of Weyl semimetal NbX (X = P and As): a potential thermoelectric material
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Zhou, Yu; Zhao, Ying-Qin; Zeng, Zhao-Yi
Physical Chemistry Chemical Physics, Vol. 21, Issue 27
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Thermal conductivity of Bi ₂ (Se _x Te _1−x ) ₃ alloy films grown by molecular beam epitaxy
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Yoo, Taehee; Lee, Eungkyu; Dong, Sining
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Title: Connecting thermoelectric performance and topological-insulator behavior: Bi2Te3 and Bi2Te2Se from first principles

Abstract

Citation Formats

On the solid solutions of bismuth telluride and bismuth selenide journal, November 1964

Neutron powder diffraction study of strain and crystallite size in mechanically alloyed PbTe journal, June 2003

Effect of pressure on the atom positions in Se and Te journal, November 1977

Optical properties of PbTe and PbSe journal, February 2012

Thermoelectric Properties of Bi2Te2Se Compensated by Native Defects and Sn Doping journal, April 2013

Merits and limits of the modified Becke-Johnson exchange potential journal, May 2011

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

Defects and high bulk resistivities in the Bi-rich tetradymite topological insulator Bi 2 + x Te 2 − x Se journal, October 2012

Band structure of bismuth telluride, bismuth selenide and their respective alloys journal, October 1965

Controlling Bulk Conductivity in Topological Insulators: Key Role of Anti-Site Defects journal, March 2012

The crystal structure of Bi2Te3−xSex journal, March 1963

Experimental Realization of a Three-Dimensional Topological Insulator, Bi2Te3 journal, June 2009

Influence of strain on anisotropic thermoelectric transport in Bi 2 Te 3 and Sb 2 Te 3 journal, October 2011

Observation of Time-Reversal-Protected Single-Dirac-Cone Topological-Insulator States in Bi 2 Te 3 and Sb 2 Te 3 journal, September 2009

Towards efficient band structure and effective mass calculations for III-V direct band-gap semiconductors journal, November 2010

Topological insulators in Bi2Se3, Bi2Te3 and Sb2Te3 with a single Dirac cone on the surface journal, May 2009

Structure and optical properties of high light output halide scintillators journal, October 2010

Performance of the modified Becke-Johnson potential for semiconductors journal, November 2012

Acoustic impedance and interface phonon scattering in Bi 2 Te 3 and other semiconducting materials journal, January 2013

Spin-transfer torque generated by a topological insulator journal, July 2014

Potential Thermoelectric Performance from Optimization of Hole-Doped Bi 2 Se 3 journal, October 2011

Low-carrier-concentration crystals of the topological insulator Bi 2 Te 2 Se journal, December 2011

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

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

Lattice constants of Bi2Te3-Bi2Se3 solid solution alloys journal, August 1960

Studies on the Bi 2 Te 3 –Bi 2 Se 3 –Bi 2 S 3 system for mid-temperature thermoelectric energy conversion journal, January 2013

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

X-ray Diffraction and 119 Sn Mössbauer Spectroscopy Study of a New Phase in the Bi 2 Se 3 −SnSe System: SnBi 4 Se 7 journal, May 1999

“Pudding Mold” Band Drives Large Thermopower in Na x CoO 2 journal, August 2007

The crystal structure of Bi and of solid solutions of Pb, Sn, Sb and Te in Bi journal, September 1962

Fermi level tuning and a large activation gap achieved in the topological insulator Bi 2 Te 2 Se by Sn doping journal, April 2012

Electronic structure calculations with the Tran-Blaha modified Becke-Johnson density functional journal, November 2010

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

Large thermoelectric power factor from crystal symmetry-protected non-bonding orbital in half-Heuslers journal, April 2018

Bulk assembly of organic metal halide nanotubes journal, January 2017

Anisotropic thermoelectric properties of Weyl semimetal NbX (X = P and As): a potential thermoelectric material journal, January 2019

Large transverse thermoelectric figure of merit in a topological Dirac semimetal journal, November 2019

Large thermoelectric power factor from crystal symmetry-protected non-bonding orbital in half-Heuslers journal, April 2018

Bulk assembly of organic metal halide nanotubes journal, January 2017

Anisotropic thermoelectric properties of Weyl semimetal NbX (X = P and As): a potential thermoelectric material journal, January 2019

Thermal conductivity of Bi 2 (Se x Te 1−x ) 3 alloy films grown by molecular beam epitaxy journal, June 2017

Title: Connecting thermoelectric performance and topological-insulator behavior: Bi₂Te₃ and Bi₂Te₂Se from first principles

On the solid solutions of bismuth telluride and bismuth selenide
journal, November 1964

Neutron powder diffraction study of strain and crystallite size in mechanically alloyed PbTe
journal, June 2003

Effect of pressure on the atom positions in Se and Te
journal, November 1977

Optical properties of PbTe and PbSe
journal, February 2012

Thermoelectric Properties of Bi2Te2Se Compensated by Native Defects and Sn Doping
journal, April 2013

Merits and limits of the modified Becke-Johnson exchange potential
journal, May 2011

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

Defects and high bulk resistivities in the Bi-rich tetradymite topological insulator Bi $_{2 + x}$ Te $_{2 - x}$ Se
journal, October 2012

Band structure of bismuth telluride, bismuth selenide and their respective alloys
journal, October 1965

Controlling Bulk Conductivity in Topological Insulators: Key Role of Anti-Site Defects
journal, March 2012

The crystal structure of Bi2Te3−xSex
journal, March 1963

Experimental Realization of a Three-Dimensional Topological Insulator, Bi₂Te₃
journal, June 2009

Influence of strain on anisotropic thermoelectric transport in Bi $_{2}$ Te $_{3}$ and Sb $_{2}$ Te $_{3}$
journal, October 2011

Observation of Time-Reversal-Protected Single-Dirac-Cone Topological-Insulator States in ${Bi}_{2} {Te}_{3}$ and ${Sb}_{2} {Te}_{3}$
journal, September 2009

Towards efficient band structure and effective mass calculations for III-V direct band-gap semiconductors
journal, November 2010

Topological insulators in Bi₂Se₃, Bi₂Te₃ and Sb₂Te₃ with a single Dirac cone on the surface
journal, May 2009

Structure and optical properties of high light output halide scintillators
journal, October 2010

Performance of the modified Becke-Johnson potential for semiconductors
journal, November 2012

Acoustic impedance and interface phonon scattering in Bi $_{2}$ Te $_{3}$ and other semiconducting materials
journal, January 2013

Spin-transfer torque generated by a topological insulator
journal, July 2014

Potential Thermoelectric Performance from Optimization of Hole-Doped ${Bi}_{2} {Se}_{3}$
journal, October 2011

Low-carrier-concentration crystals of the topological insulator Bi $_{2}$ Te $_{2}$ Se
journal, December 2011

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

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

Lattice constants of Bi2Te3-Bi2Se3 solid solution alloys
journal, August 1960

Studies on the Bi ₂ Te ₃ –Bi ₂ Se ₃ –Bi ₂ S ₃ system for mid-temperature thermoelectric energy conversion
journal, January 2013

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

X-ray Diffraction and ¹¹⁹ Sn Mössbauer Spectroscopy Study of a New Phase in the Bi ₂ Se ₃ −SnSe System: SnBi ₄ Se ₇
journal, May 1999

“Pudding Mold” Band Drives Large Thermopower in Na _x CoO ₂
journal, August 2007

The crystal structure of Bi and of solid solutions of Pb, Sn, Sb and Te in Bi
journal, September 1962

Fermi level tuning and a large activation gap achieved in the topological insulator Bi $_{2}$ Te $_{2}$ Se by Sn doping
journal, April 2012

Electronic structure calculations with the Tran-Blaha modified Becke-Johnson density functional
journal, November 2010

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

Large thermoelectric power factor from crystal symmetry-protected non-bonding orbital in half-Heuslers
journal, April 2018

Bulk assembly of organic metal halide nanotubes
journal, January 2017

Anisotropic thermoelectric properties of Weyl semimetal NbX (X = P and As): a potential thermoelectric material
journal, January 2019

Large transverse thermoelectric figure of merit in a topological Dirac semimetal
journal, November 2019

Large thermoelectric power factor from crystal symmetry-protected non-bonding orbital in half-Heuslers
journal, April 2018

Bulk assembly of organic metal halide nanotubes
journal, January 2017

Anisotropic thermoelectric properties of Weyl semimetal NbX (X = P and As): a potential thermoelectric material
journal, January 2019

Thermal conductivity of Bi ₂ (Se _x Te _1−x ) ₃ alloy films grown by molecular beam epitaxy
journal, June 2017