DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Transport properties of topologically non-trivial bismuth tellurobromides BinTeBr

Abstract

Temperature-dependent transport properties of the recently discovered layered bismuth-rich tellurobromides BinTeBr (n=2, 3) are explored for the first time. Dense homogeneous polycrystalline specimens prepared for different electrical and thermal measurements were synthesized by a ball milling-based process. While the calculated electronic structure classifies Bi2TeBr as a semimetal with a small electron pocket, its transport properties demonstrate a semiconductorlike behavior. Additional bismuth bilayers in the Bi3TeBr crystal structure strengthens the interlayer chemical bonding thus leading to metallic conduction. The thermal conductivity of the semiconducting compositions is low, and the electrical properties are sensitive to doping with a factor of four reduction in resistivity observed at room temperature for only 3% Pb doping. Investigation of the thermoelectric properties suggests that optimization for thermoelectrics may depend on particular elemental substitution. The findings introduced are intended to expand on the research into tellurohalides in order to further advance the fundamental investigation of these materials, as well as investigate their potential for thermoelectric applications.

Authors:
 [1];  [2];  [2]; ORCiD logo [3]; ORCiD logo [4];  [5];  [6]; ORCiD logo [7];  [2]
  1. Dresden Univ. of Technology (Germany); Univ. of South Florida, Tampa, FL (United States)
  2. Univ. of South Florida, Tampa, FL (United States)
  3. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  4. Tomsk State Univ. (Russian Federation); Donostia International Physics Center (DIPC), Basque Country (Spain); Saint Petersburg State Univ. (Russian Federation)
  5. Donostia International Physics Center (DIPC), Basque Country (Spain); Saint Petersburg State Univ. (Russian Federation); Univ. of the Basque Country, Donostia (Spain)
  6. National Inst. of Standards and Technology (NIST), Gaithersburg, MD (United States)
  7. Dresden Univ. of Technology (Germany); Max Planck Society, Dresden (Germany)
Publication Date:
Research Org.:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V); National Science Foundation (NSF); German Research Foundation (DFG)
OSTI Identifier:
1564168
Grant/Contract Number:  
AC05-00OR22725; DMR-1748188
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 126; Journal Issue: 10; Journal ID: ISSN 0021-8979
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Pabst, Falk, Hobbis, Dean, Alzahrani, Noha, Wang, Hsin, Rusinov, I. P., Chulkov, E. V., Martin, Joshua, Ruck, Michael, and Nolas, George S. Transport properties of topologically non-trivial bismuth tellurobromides BinTeBr. United States: N. p., 2019. Web. doi:10.1063/1.5116369.
Pabst, Falk, Hobbis, Dean, Alzahrani, Noha, Wang, Hsin, Rusinov, I. P., Chulkov, E. V., Martin, Joshua, Ruck, Michael, & Nolas, George S. Transport properties of topologically non-trivial bismuth tellurobromides BinTeBr. United States. https://doi.org/10.1063/1.5116369
Pabst, Falk, Hobbis, Dean, Alzahrani, Noha, Wang, Hsin, Rusinov, I. P., Chulkov, E. V., Martin, Joshua, Ruck, Michael, and Nolas, George S. Mon . "Transport properties of topologically non-trivial bismuth tellurobromides BinTeBr". United States. https://doi.org/10.1063/1.5116369. https://www.osti.gov/servlets/purl/1564168.
@article{osti_1564168,
title = {Transport properties of topologically non-trivial bismuth tellurobromides BinTeBr},
author = {Pabst, Falk and Hobbis, Dean and Alzahrani, Noha and Wang, Hsin and Rusinov, I. P. and Chulkov, E. V. and Martin, Joshua and Ruck, Michael and Nolas, George S.},
abstractNote = {Temperature-dependent transport properties of the recently discovered layered bismuth-rich tellurobromides BinTeBr (n=2, 3) are explored for the first time. Dense homogeneous polycrystalline specimens prepared for different electrical and thermal measurements were synthesized by a ball milling-based process. While the calculated electronic structure classifies Bi2TeBr as a semimetal with a small electron pocket, its transport properties demonstrate a semiconductorlike behavior. Additional bismuth bilayers in the Bi3TeBr crystal structure strengthens the interlayer chemical bonding thus leading to metallic conduction. The thermal conductivity of the semiconducting compositions is low, and the electrical properties are sensitive to doping with a factor of four reduction in resistivity observed at room temperature for only 3% Pb doping. Investigation of the thermoelectric properties suggests that optimization for thermoelectrics may depend on particular elemental substitution. The findings introduced are intended to expand on the research into tellurohalides in order to further advance the fundamental investigation of these materials, as well as investigate their potential for thermoelectric applications.},
doi = {10.1063/1.5116369},
journal = {Journal of Applied Physics},
number = 10,
volume = 126,
place = {United States},
year = {Mon Sep 09 00:00:00 EDT 2019},
month = {Mon Sep 09 00:00:00 EDT 2019}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 3 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Weak topological insulators induced by the interlayer coupling: A first-principles study of stacked Bi 2 TeI
journal, January 2014


On the electronic structure and thermoelectric properties of BiTeBr and BiTeI single crystals and of BiTeI with the addition of BiI3 and CuI
journal, September 2012

  • Kulbachinskii, Vladimir A.; Kytin, Vladimir G.; Kudryashov, Alexey A.
  • Journal of Solid State Chemistry, Vol. 193
  • DOI: 10.1016/j.jssc.2012.05.037

Low temperature transport properties and heat capacity of single-crystal Na 8 Si 46
journal, November 2010


Thermal conductivity of amorphous solids above the plateau
journal, March 1987


Simple Approach for Selective Crystal Growth of Intermetallic Clathrates
journal, March 2011

  • Stefanoski, Stevce; Beekman, Matt; Wong-Ng, Winnie
  • Chemistry of Materials, Vol. 23, Issue 6
  • DOI: 10.1021/cm103135k

A technique for relativistic spin-polarised calculations
journal, August 1977


Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
journal, February 1997


Thermoelectric generators: Linking material properties and systems engineering for waste heat recovery applications
journal, December 2014


An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions
journal, August 2014

  • Mostofi, Arash A.; Yates, Jonathan R.; Pizzi, Giovanni
  • Computer Physics Communications, Vol. 185, Issue 8
  • DOI: 10.1016/j.cpc.2014.05.003

Thermoelectric transport of perfectly conducting channels in two- and three-dimensional topological insulators
journal, December 2011


Synthesis and thermoelectric properties of Rashba semiconductor BiTeBr with intensive texture
journal, April 2018


Synthesis, Crystal and Topological Electronic Structures of New Bismuth Tellurohalides Bi 2 TeBr and Bi 3 TeBr
journal, July 2018


A fundamental parameters approach to X-ray line-profile fitting
journal, April 1992


Synthesis and Structural Characterization of Na x Si 136 (0 < x ≤ 24) Single Crystals and Low-Temperature Transport of Polycrystalline Specimens
journal, August 2012

  • Stefanoski, Stevce; Malliakas, Christos D.; Kanatzidis, Mercouri G.
  • Inorganic Chemistry, Vol. 51, Issue 16
  • DOI: 10.1021/ic202199t

Enhanced Thermoelectric Performance in Cu-Intercalated BiTeI by Compensation Weakening Induced Mobility Improvement
journal, September 2015

  • Wu, Lihua; Yang, Jiong; Chi, Miaofang
  • Scientific Reports, Vol. 5, Issue 1
  • DOI: 10.1038/srep14319

Estimation of the thermal band gap of a semiconductor from seebeck measurements
journal, July 1999


Anisotropic Thermoelectric Response in Two-Dimensional Puckered Structures
journal, August 2016

  • Medrano Sandonas, Leonardo; Teich, David; Gutierrez, Rafael
  • The Journal of Physical Chemistry C, Vol. 120, Issue 33
  • DOI: 10.1021/acs.jpcc.6b04969

Enhanced thermoelectric performance in the Rashba semiconductor BiTeI through band gap engineering
journal, February 2016


Effect of ball milling and post treatment on crystal defects and transport properties of Bi 2 (Se,Te) 3 compounds
journal, November 2011

  • Lin, Sin-Shien; Liao, Chien-Neng
  • Journal of Applied Physics, Vol. 110, Issue 9
  • DOI: 10.1063/1.3658256

Cooling, Heating, Generating Power, and Recovering Waste Heat with Thermoelectric Systems
journal, September 2008


High thermoelectric performance in Cu-doped Bi 2 Te 3 with carrier-type transition
journal, September 2018


Structural and transport properties of Ba8Ga16SixGe30−x clathrates
journal, February 2006

  • Martin, J.; Erickson, S.; Nolas, G. S.
  • Journal of Applied Physics, Vol. 99, Issue 4
  • DOI: 10.1063/1.2171775

Synthesis, Structure, Te Alloying, and Physical Properties of CuSbS 2
journal, October 2017


Variationally optimized atomic orbitals for large-scale electronic structures
journal, April 2003


Mirror-symmetry protected non-TRIM surface state in the weak topological insulator Bi2TeI
journal, February 2016

  • Rusinov, I. P.; Menshchikova, T. V.; Isaeva, A.
  • Scientific Reports, Vol. 6, Issue 1
  • DOI: 10.1038/srep20734

Specific Heat of n - and p -Type Bi 2 Te 3 from 1.4 to 90°K
journal, September 1969


Thermoelectrics
book, January 2001


New subvalent bismuth telluroiodides incorporating Bi2 layers: the crystal and electronic structure of Bi2TeI
journal, January 2005

  • Savilov, S. V.; Khrustalev, V. N.; Kuznetsov, A. N.
  • Russian Chemical Bulletin, Vol. 54, Issue 1
  • DOI: 10.1007/s11172-005-0221-8

Thermoelectric transport in topological insulators
journal, November 2012


Apparatus for the measurement of electrical resistivity, Seebeck coefficient, and thermal conductivity of thermoelectric materials between 300 K and 12 K
journal, January 2016

  • Martin, Joshua; Nolas, George S.
  • Review of Scientific Instruments, Vol. 87, Issue 1
  • DOI: 10.1063/1.4939555

BoltzWann: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis
journal, January 2014

  • Pizzi, Giovanni; Volja, Dmitri; Kozinsky, Boris
  • Computer Physics Communications, Vol. 185, Issue 1
  • DOI: 10.1016/j.cpc.2013.09.015

Phosphorene nanoribbon as a promising candidate for thermoelectric applications
journal, September 2014

  • Zhang, J.; Liu, H. J.; Cheng, L.
  • Scientific Reports, Vol. 4, Issue 1
  • DOI: 10.1038/srep06452

Synthesis and Structural Characterization of Single-Crystal K 7.5 Si 46 and K 17.8 Si 136 Clathrates
journal, October 2011

  • Stefanoski, Stevce; Nolas, George S.
  • Crystal Growth & Design, Vol. 11, Issue 10
  • DOI: 10.1021/cg200756r

Effect of grain size on thermoelectric properties of n-type nanocrystalline bismuth-telluride based thin films
journal, October 2008

  • Takashiri, M.; Miyazaki, K.; Tanaka, S.
  • Journal of Applied Physics, Vol. 104, Issue 8
  • DOI: 10.1063/1.2990774

New Subvalent Bismuth Telluroiodides Incorporating Bi2 Layers: The Crystal and Electronic Structure of Bi2TeI.
journal, November 2005

  • Savilov, S. V.; Khrustalev, V. N.; Kuznetsov, A. N.
  • ChemInform, Vol. 36, Issue 47
  • DOI: 10.1002/chin.200547022