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: Bi ₂Te ₃ and Bi ₂Te ₂Se 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 Bi ₂Te ₂Se in relation to Bi ₂Te ₃. 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) (SC-22)

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}

}

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DOI: 10.1103/PhysRevApplied.3.014004

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Cited by: 48 works

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Works referenced in this record:

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

Chen, Y. L.; Analytis, J. G.; Chu, J.-H.
Science, Vol. 325, Issue 5937, p. 178-181
DOI: 10.1126/science.1173034

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

Zhang, Haijun; Liu, Chao-Xing; Qi, Xiao-Liang
Nature Physics, Vol. 5, Issue 6, p. 438-442
DOI: 10.1038/nphys1270

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

Parker, David; Singh, David J.
Physical Review B, Vol. 82, Issue 3, Article No. 035204
DOI: 10.1103/PhysRevB.82.035204

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Title: Connecting thermoelectric performance and topological-insulator behavior: Bi 2Te 3 and Bi 2Te 2Se from first principles

Abstract

Citation Formats

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

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

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

Title: Connecting thermoelectric performance and topological-insulator behavior: Bi ₂Te ₃ and Bi ₂Te ₂Se from first principles

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

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

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