Title: Comparison of the electronic and thermoelectric properties of three layered phases Bi₂Te₃, PbBi₂Te₄ and PbBi₄Te₇: LEGO thermoelectrics

Abstract

The electronic and thermoelectric properties of Bi₂Te₃, PbBi₂Te₄ and PbBi₄Te₇ were examined on the basis of density functional theory (DFT) calculations and thermoelectric transport property measurements. The layered phase PbBi₄Te₇ is composed of the slabs forming the layered phases Bi₂Te₃and PbBi₂Te₄. The electronic structure of PbBi₄Te₇ around the valence band maximum and conduction band minimum exhibits those of Bi₂Te₃ and PbBi₂Te₄. The band gap of PbBi₄Te₇ lies in between those of Bi₂Te₃and PbBi₂Te₄, and the density of states of PbBi₄Te₇ is well approximated by the sum of those of Bi2Te3 and PbBi₂Te₄. In terms of the carrier concentration, the carrier mobility, the carrier lifetime, the electrical conductivity normalized to the carrier lifetime, and the effective mass, the layered phases Bi₂Te₃, PbBi₂Te₄ and PbBi₄Te₇ form a group of thermoelectrics, which have the structures composed of several different slabs and whose thermoelectric properties are approximated by the average of those of the constituent slabs. We propose to use the term “LEGO thermoelectrics” to describe such a family of thermoelectric materials that operate in a desired temperature range and possess predictable thermoelectric properties.

Authors:

Lee, Changhoon  ^[1];

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• Search DOE PAGES for ORCID "0000-0001-8032-7094"

Kim, Jae Nyeong ^[2]; Tak, Jang-Yeul ^[3]; Cho, Hyung Koun  ^[3];

• Search DOE PAGES for author "Cho, Hyung Koun"
• Search DOE PAGES for ORCID "0000-0003-0861-523X"

Shim, Ji Hoon ^[1]; Lim, Young Soo  ^[4];

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• Search DOE PAGES for ORCID "0000-0002-0475-6732"

Whangbo, Myung-Hwan ^[5]

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+ Show Author Affiliations

1. Pohang Univ. of Science and Technology, Pohang (South Korea). Dept. of Chemistry, and Division of Advanced Nuclear Engineering
2. Pohang Univ. of Science and Technology, Pohang (South Korea). Dept. of Chemistry
3. Sungkyunkwan Univ., Suwon (South Korea). School of Advanced Materials Science and Engineering
4. Pukyong National Univ., Busan (South Korea). Dept. of Materials System Engineering
5. Univ. of North Carolina, Chapel Hill, NC (United States). Dept. of Chemistry

Publication Date:

Thu Nov 01 00:00:00 EDT 2018

Research Org.:

Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Univ. of California, Oakland, CA (United States)

Sponsoring Org.:

USDOE Office of Science (SC)

OSTI Identifier:

1543882

Grant/Contract Number:  

AC02-05CH11231

Resource Type:

Accepted Manuscript

Journal Name:

AIP Advances

Additional Journal Information:

Journal Volume: 8; Journal Issue: 11; Journal ID: ISSN 2158-3226

Publisher:

American Institute of Physics (AIP)

Country of Publication:

United States

Language:

English

Subject:

36 MATERIALS SCIENCE; Science & Technology - Other Topics; Materials Science; Physics