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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:
ORCiD logo [1];  [2];  [3]; ORCiD logo [3];  [1]; ORCiD logo [4];  [5]
  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:
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

Citation Formats

Lee, Changhoon, Kim, Jae Nyeong, Tak, Jang-Yeul, Cho, Hyung Koun, Shim, Ji Hoon, Lim, Young Soo, and Whangbo, Myung-Hwan. Comparison of the electronic and thermoelectric properties of three layered phases Bi2Te3, PbBi2Te4 and PbBi4Te7: LEGO thermoelectrics. United States: N. p., 2018. Web. doi:10.1063/1.5047823.
Lee, Changhoon, Kim, Jae Nyeong, Tak, Jang-Yeul, Cho, Hyung Koun, Shim, Ji Hoon, Lim, Young Soo, & Whangbo, Myung-Hwan. Comparison of the electronic and thermoelectric properties of three layered phases Bi2Te3, PbBi2Te4 and PbBi4Te7: LEGO thermoelectrics. United States. doi:10.1063/1.5047823.
Lee, Changhoon, Kim, Jae Nyeong, Tak, Jang-Yeul, Cho, Hyung Koun, Shim, Ji Hoon, Lim, Young Soo, and Whangbo, Myung-Hwan. Thu . "Comparison of the electronic and thermoelectric properties of three layered phases Bi2Te3, PbBi2Te4 and PbBi4Te7: LEGO thermoelectrics". United States. doi:10.1063/1.5047823. https://www.osti.gov/servlets/purl/1543882.
@article{osti_1543882,
title = {Comparison of the electronic and thermoelectric properties of three layered phases Bi2Te3, PbBi2Te4 and PbBi4Te7: LEGO thermoelectrics},
author = {Lee, Changhoon and Kim, Jae Nyeong and Tak, Jang-Yeul and Cho, Hyung Koun and Shim, Ji Hoon and Lim, Young Soo and Whangbo, Myung-Hwan},
abstractNote = {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.},
doi = {10.1063/1.5047823},
journal = {AIP Advances},
number = 11,
volume = 8,
place = {United States},
year = {2018},
month = {11}
}

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Works referenced in this record:

Thermoelectric transport properties of tetradymite-type Pb1-Sn Bi2Te4 compounds
journal, January 2017


Rationally Designing High-Performance Bulk Thermoelectric Materials
journal, August 2016


Synthesis and structure of layered compounds in the PbTe-Bi2Te3 and PbTe-Sb2Te3 systems
journal, December 2004

  • Shelimova, L. E.; Karpinskii, O. G.; Svechnikova, T. E.
  • Inorganic Materials, Vol. 40, Issue 12
  • DOI: 10.1007/s10789-005-0069-1

Complex thermoelectric materials
journal, February 2008

  • Snyder, G. Jeffrey; Toberer, Eric S.
  • Nature Materials, Vol. 7, Issue 2, p. 105-114
  • DOI: 10.1038/nmat2090

Optimized Z T of B i 2 T e 3 GeTe compounds from first principles guided by homogeneous data
journal, February 2016


Anisotropic thermoelectric properties of the layered compounds PbSb2Te4 and PbBi4Te7
journal, February 2007

  • Shelimova, L. E.; Svechnikova, T. E.; Konstantinov, P. P.
  • Inorganic Materials, Vol. 43, Issue 2
  • DOI: 10.1134/s0020168507020057

Reevaluation of PbTe1−xIx as high performance n-type thermoelectric material
journal, January 2011

  • LaLonde, Aaron D.; Pei, Yanzhong; Snyder, G. Jeffrey
  • Energy & Environmental Science, Vol. 4, Issue 6
  • DOI: 10.1039/c1ee01314a

Failure of Matthiessen's rule in the calculation of carrier mobility and alloy scattering effects in Ga0.47In0.53As
journal, January 1981


Enhancement of Thermoelectric Figure-of-Merit by a Bulk Nanostructuring Approach
journal, February 2010

  • Lan, Yucheng; Minnich, Austin Jerome; Chen, Gang
  • Advanced Functional Materials, Vol. 20, Issue 3, p. 357-376
  • DOI: 10.1002/adfm.200901512

Enhancement of Thermoelectric Efficiency in PbTe by Distortion of the Electronic Density of States
journal, July 2008

  • Heremans, J. P.; Jovovic, V.; Toberer, E. S.
  • Science, Vol. 321, Issue 5888, p. 554-557
  • DOI: 10.1126/science.1159725

High-performance bulk thermoelectrics with all-scale hierarchical architectures
journal, September 2012

  • Biswas, Kanishka; He, Jiaqing; Blum, Ivan D.
  • Nature, Vol. 489, Issue 7416, p. 414-418
  • DOI: 10.1038/nature11439

Unique nanostructures and enhanced thermoelectric performance of melt-spun BiSbTe alloys
journal, March 2009

  • Xie, Wenjie; Tang, Xinfeng; Yan, Yonggao
  • Applied Physics Letters, Vol. 94, Issue 10
  • DOI: 10.1063/1.3097026

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


Electronic structure and thermoelectric properties: PbBi 2 Te 4 and related intergrowth compounds
journal, June 2010


Thin-film thermoelectric devices with high room-temperature figures of merit
journal, October 2001

  • Venkatasubramanian, Rama; Siivola, Edward; Colpitts, Thomas
  • Nature, Vol. 413, Issue 6856, p. 597-602
  • DOI: 10.1038/35098012

Nanostructuring and improved performance of ternary Bi–Sb–Te thermoelectric materials
journal, April 2008


Thermoelectric Materials: New Approaches to an Old Problem
journal, March 1997

  • Mahan, Gerald; Sales, Brian; Sharp, Jeff
  • Physics Today, Vol. 50, Issue 3
  • DOI: 10.1063/1.881752

Thermoelectricity and superconductivity in pure and doped Bi2Te3 with Se
journal, January 2014


Giant anharmonic phonon scattering in PbTe
journal, June 2011

  • Delaire, O.; Ma, J.; Marty, K.
  • Nature Materials, Vol. 10, Issue 8, p. 614-619
  • DOI: 10.1038/nmat3035

Quantum Dot Superlattice Thermoelectric Materials and Devices
journal, September 2002


Seebeck Coefficients of Layered BiCuSeO Phases: Analysis of Their Hole-Density Dependence and Quantum Confinement Effect
journal, February 2017


Nanostructured Thermoelectrics: Big Efficiency Gains from Small Features
journal, July 2010

  • Vineis, Christopher J.; Shakouri, Ali; Majumdar, Arun
  • Advanced Materials, Vol. 22, Issue 36, p. 3970-3980
  • DOI: 10.1002/adma.201000839

Atom-specific spin mapping and buried topological states in a homologous series of topological insulators
journal, January 2012

  • Eremeev, Sergey V.; Landolt, Gabriel; Menshchikova, Tatiana V.
  • Nature Communications, Vol. 3, Issue 1
  • DOI: 10.1038/ncomms1638

Thermoelectric Properties of Layer-Antiferromagnet CuCrS2
journal, April 2010

  • Tewari, Girish C.; Tripathi, T. S.; Rastogi, A. K.
  • Journal of Electronic Materials, Vol. 39, Issue 8
  • DOI: 10.1007/s11664-010-1185-5

Thermopower Enhancement of Bi2Te3 Films by Doping I Ions
journal, December 2013

  • Kim, Kwang-Chon; Baek, Seung-Hyub; Kim, Hyun Jae
  • Journal of Electronic Materials, Vol. 43, Issue 6
  • DOI: 10.1007/s11664-013-2934-z

New and Old Concepts in Thermoelectric Materials
journal, November 2009

  • Sootsman, Joseph R.; Chung, Duck Young; Kanatzidis, Mercouri G.
  • Angewandte Chemie International Edition, Vol. 48, Issue 46, p. 8616-8639
  • DOI: 10.1002/anie.200900598

Electrical transport properties of SnBi 4 Te 7 and PbBi 4 Te 7 with different deviations from stoichiometry
journal, February 2001

  • Kuznetsov, V. L.; Kuznetsova, L. A.; Rowe, D. M.
  • Journal of Physics D: Applied Physics, Vol. 34, Issue 5
  • DOI: 10.1088/0022-3727/34/5/306

Structural and vibrational properties of PVT grown Bi2Te3 microcrystals
journal, July 2012

  • Atuchin, V. V.; Gavrilova, T. A.; Kokh, K. A.
  • Solid State Communications, Vol. 152, Issue 13
  • DOI: 10.1016/j.ssc.2012.04.007

Preparation and Thermoelectric Properties of Doped Bi2Te3-Bi2Se3 Solid Solutions
journal, October 2013


Structural, Electronic, and Thermoelectric Properties of InSe Nanotubes: First-Principles Calculations
journal, February 2012

  • Si, Hai Gang; Wang, Yuan Xu; Yan, Yu Li
  • The Journal of Physical Chemistry C, Vol. 116, Issue 6
  • DOI: 10.1021/jp210583f

Low-Dimensional Thermoelectricity
journal, October 2005


Thermoelectric properties and crystal structure of ternary compounds in the Ge(Sn,Pb)Te–Bi 2 Te 3 systems
journal, August 2000

  • Kuznetsova, L. A.; Kuznetsov, V. L.; Rowe, D. M.
  • Journal of Physics and Chemistry of Solids, Vol. 61, Issue 8
  • DOI: 10.1016/s0022-3697(99)00423-0

Enhanced thermoelectric figure of merit in p-type Bi0.48Sb1.52Te3 alloy with WSe2 addition
journal, January 2014

  • Xiao, Yukun; Chen, Guoxin; Qin, Haiming
  • Journal of Materials Chemistry A, Vol. 2, Issue 22
  • DOI: 10.1039/c4ta01554a

Rational Design of Advanced Thermoelectric Materials
journal, February 2013

  • Yang, Jihui; Yip, Hin-Lap; Jen, Alex K. -Y.
  • Advanced Energy Materials, Vol. 3, Issue 5
  • DOI: 10.1002/aenm.201200514

Electronic structures and thermoelectric properties of layered chalcogenide PbBi4Te7 from first principles
journal, February 2016

  • Quang, Tran Van; Kim, Miyoung
  • Journal of the Korean Physical Society, Vol. 68, Issue 3
  • DOI: 10.3938/jkps.68.393