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

Journal Article · · Physical Review Applied
 [1];  [1];  [1];  [1]
  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.

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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