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

Shi, Hongliang; Parker, David S.; Du, Mao-Hua; Singh, David J.

doi:10.1103/PhysRevApplied.3.014004

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

Journal Article · 19 January 2015 · Physical Review Applied

DOI: https://doi.org/10.1103/PhysRevApplied.3.014004 · OSTI ID:1265299

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)

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.

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

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1265299

Alternate ID(s):: OSTI ID: 1210654; OSTI ID: 1180166; OSTI ID: 1385301

Journal Information:: Physical Review Applied, Journal Name: Physical Review Applied Journal Issue: 1 Vol. 3; ISSN 2331-7019

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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