skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Investigation of the bipolar effect in the thermoelectric material CaMg 2 Bi 2 using a first-principles study

Abstract

An effective carrier concentrationn effis proposed to evaluate the bipolar effect, and the results show good consistency with measured data.

Authors:
 [1];  [1];  [2];  [1];  [1];  [2];  [1]
  1. Laboratory of Solid State Microstructure and Innovation Center of Advanced Microstructures; Nanjing University; Nanjing 210093; China
  2. Department of Physics and TcSUH; University of Houston; Houston; USA
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Solid-State Solar-Thermal Energy Conversion Center (S3TEC)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1388411
DOE Contract Number:  
SC0001299; FG02-09ER46577
Resource Type:
Journal Article
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Volume: 18; Journal Issue: 24; Related Information: S3TEC partners with Massachusetts Institute of Technology (lead); Boston College; Oak Ridge National Laboratory; Rensselaer Polytechnic Institute; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
solar (photovoltaic), solar (thermal), solid state lighting, phonons, thermal conductivity, thermoelectric, defects, mechanical behavior, charge transport, spin dynamics, materials and chemistry by design, optics, synthesis (novel materials), synthesis (self-assembly), synthesis (scalable processing)

Citation Formats

Gong, J. J., Hong, A. J., Shuai, J., Li, L., Yan, Z. B., Ren, Z. F., and Liu, J. -M. Investigation of the bipolar effect in the thermoelectric material CaMg 2 Bi 2 using a first-principles study. United States: N. p., 2016. Web. doi:10.1039/C6CP02057G.
Gong, J. J., Hong, A. J., Shuai, J., Li, L., Yan, Z. B., Ren, Z. F., & Liu, J. -M. Investigation of the bipolar effect in the thermoelectric material CaMg 2 Bi 2 using a first-principles study. United States. doi:10.1039/C6CP02057G.
Gong, J. J., Hong, A. J., Shuai, J., Li, L., Yan, Z. B., Ren, Z. F., and Liu, J. -M. Fri . "Investigation of the bipolar effect in the thermoelectric material CaMg 2 Bi 2 using a first-principles study". United States. doi:10.1039/C6CP02057G.
@article{osti_1388411,
title = {Investigation of the bipolar effect in the thermoelectric material CaMg 2 Bi 2 using a first-principles study},
author = {Gong, J. J. and Hong, A. J. and Shuai, J. and Li, L. and Yan, Z. B. and Ren, Z. F. and Liu, J. -M.},
abstractNote = {An effective carrier concentrationneffis proposed to evaluate the bipolar effect, and the results show good consistency with measured data.},
doi = {10.1039/C6CP02057G},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
issn = {1463-9076},
number = 24,
volume = 18,
place = {United States},
year = {2016},
month = {1}
}

Works referenced in this record:

Elusive β-Zn 8 Sb 7 : A New Zinc Antimonide Thermoelectric
journal, September 2015

  • Wang, Jian; Kovnir, Kirill
  • Journal of the American Chemical Society, Vol. 137, Issue 39
  • DOI: 10.1021/jacs.5b08214

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

High-performance flat-panel solar thermoelectric generators with high thermal concentration
journal, May 2011

  • Kraemer, Daniel; Poudel, Bed; Feng, Hsien-Ping
  • Nature Materials, Vol. 10, Issue 7, p. 532-538
  • DOI: 10.1038/nmat3013

Thermoelectric Efficiency of Single-Molecule Junctions: Phase Diagram Constructed from First-Principles Calculations
journal, December 2015

  • Amanatidis, Ilias; Kao, Jing-Yao; Du, Li-Yang
  • The Journal of Physical Chemistry C, Vol. 119, Issue 52
  • DOI: 10.1021/acs.jpcc.5b09221

High performance bulk thermoelectrics via a panoscopic approach
journal, May 2013


Structure and Properties of Single Crystalline CaMg 2 Bi 2 , EuMg 2 Bi 2 , and YbMg 2 Bi 2
journal, November 2011

  • May, Andrew F.; McGuire, Michael A.; Singh, David J.
  • Inorganic Chemistry, Vol. 50, Issue 21
  • DOI: 10.1021/ic2016808

Projector augmented-wave method
journal, December 1994


Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996


Phonons and related crystal properties from density-functional perturbation theory
journal, July 2001

  • Baroni, Stefano; de Gironcoli, Stefano; Dal Corso, Andrea
  • Reviews of Modern Physics, Vol. 73, Issue 2
  • DOI: 10.1103/RevModPhys.73.515

Thermoelectric Performance Enhancement of Calcium Cobaltite through Barium Grain Boundary Segregation
journal, September 2015


Enhanced Thermoelectric Properties in Zinc Antimonides
journal, September 2011

  • Bjerg, Lasse; Madsen, Georg K. H.; Iversen, Bo B.
  • Chemistry of Materials, Vol. 23, Issue 17
  • DOI: 10.1021/cm201271d

Nature of the thermopower in bipolar semiconductors
journal, March 1995


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

All-scale hierarchical thermoelectrics: MgTe in PbTe facilitates valence band convergence and suppresses bipolar thermal transport for high performance
journal, January 2013

  • Zhao, L. D.; Wu, H. J.; Hao, S. Q.
  • Energy & Environmental Science, Vol. 6, Issue 11
  • DOI: 10.1039/c3ee42187b

Electronic and transport properties of zintl phase Ae Mg 2 Pn 2 , Ae  = Ca,Sr,Ba, Pn  = As,Sb,Bi in relation to Mg 3 Sb 2
journal, October 2013

  • Singh, David J.; Parker, David
  • Journal of Applied Physics, Vol. 114, Issue 14
  • DOI: 10.1063/1.4824465

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


Optimizing the thermoelectric performance of low-temperature SnSe compounds by electronic structure design
journal, January 2015

  • Hong, A. J.; Li, L.; Zhu, H. X.
  • Journal of Materials Chemistry A, Vol. 3, Issue 25
  • DOI: 10.1039/C5TA01703C

Composition optimization of p-type skutterudites Ce y Fe x Co 4− x Sb 12 and Yb y Fe x Co 4− x Sb 12
journal, May 2011

  • Liu, Ruiheng; Qiu, Pengfei; Chen, Xihong
  • Journal of Materials Research, Vol. 26, Issue 15
  • DOI: 10.1557/jmr.2011.85

Recent advances in thermoelectric nanocomposites
journal, January 2012


Materials for thermoelectric energy conversion
journal, April 1988


A simple effective potential for exchange
journal, June 2006

  • Becke, Axel D.; Johnson, Erin R.
  • The Journal of Chemical Physics, Vol. 124, Issue 22
  • DOI: 10.1063/1.2213970

First principles phonon calculations in materials science
journal, November 2015


Deformation Potentials and Mobilities in Non-Polar Crystals
journal, October 1950


Automated Search for New Thermoelectric Materials: The Case of LiZnSb
journal, September 2006

  • Madsen, Georg K. H.
  • Journal of the American Chemical Society, Vol. 128, Issue 37
  • DOI: 10.1021/ja062526a

Phonon scattering by oxygen vacancies in ceramics
journal, March 1999


Full-scale computation for all the thermoelectric property parameters of half-Heusler compounds
journal, March 2016

  • Hong, A. J.; Li, L.; He, R.
  • Scientific Reports, Vol. 6, Issue 1
  • DOI: 10.1038/srep22778

Enhancing the thermoelectric figure of merit through the reduction of bipolar thermal conductivity with heterostructure barriers
journal, August 2014

  • Bahk, Je-Hyeong; Shakouri, Ali
  • Applied Physics Letters, Vol. 105, Issue 5
  • DOI: 10.1063/1.4892653

Enhanced Thermoelectric Properties in the Counter-Doped SnTe System with Strained Endotaxial SrTe
journal, February 2016

  • Zhao, Li-Dong; Zhang, Xiao; Wu, Haijun
  • Journal of the American Chemical Society, Vol. 138, Issue 7
  • DOI: 10.1021/jacs.5b13276

Enhanced thermoelectric properties in CoSb3-xTex alloys prepared by mechanical alloying and spark plasma sintering
journal, November 2007

  • Liu, Wei-Shu; Zhang, Bo-Ping; Li, Jing-Feng
  • Journal of Applied Physics, Vol. 102, Issue 10
  • DOI: 10.1063/1.2815671

First-principles prediction of charge mobility in carbon and organic nanomaterials
journal, January 2012

  • Xi, Jinyang; Long, Mengqiu; Tang, Ling
  • Nanoscale, Vol. 4, Issue 15
  • DOI: 10.1039/c2nr30585b

Thermoelectric properties of Bi-based Zintl compounds Ca 1−x Yb x Mg 2 Bi 2
journal, January 2016

  • Shuai, Jing; Liu, Zihang; Kim, Hee Seok
  • Journal of Materials Chemistry A, Vol. 4, Issue 11
  • DOI: 10.1039/C6TA00507A

Hinge-like structure induced unusual properties of black phosphorus and new strategies to improve the thermoelectric performance
journal, November 2014

  • Qin, Guangzhao; Yan, Qing-Bo; Qin, Zhenzhen
  • Scientific Reports, Vol. 4, Issue 1
  • DOI: 10.1038/srep06946

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


Atomic Disorders Induced by Silver and Magnesium Ion Migrations Favor High Thermoelectric Performance in α-MgAgSb-Based Materials
journal, September 2015

  • Li, Dandan; Zhao, Huaizhou; Li, Shanming
  • Advanced Functional Materials, Vol. 25, Issue 41
  • DOI: 10.1002/adfm.201503022

Thermoelectric property studies on Cu Bi2SeS2 with nano-scale precipitates Bi2S3
journal, March 2015


Synthesis and Thermoelectric Properties of Compositional-Modulated Lead Telluride–Bismuth Telluride Nanowire Heterostructures
journal, April 2013

  • Fang, Haiyu; Feng, Tianli; Yang, Haoran
  • Nano Letters, Vol. 13, Issue 5
  • DOI: 10.1021/nl400319u

Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential
journal, June 2009


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

Tuning Thermoelectric Properties of Misfit Layered Cobaltites by Chemically Induced Strain
journal, September 2015

  • Baran, J. D.; Molinari, M.; Kulwongwit, N.
  • The Journal of Physical Chemistry C, Vol. 119, Issue 38
  • DOI: 10.1021/acs.jpcc.5b05583

Thermoelectric transport properties of CaMg 2 Bi 2 , EuMg 2 Bi 2 , and YbMg 2 Bi 2
journal, January 2012


Enhancement of the thermoelectric figure of merit in a quantum dot due to the Coulomb blockade effect
journal, June 2010


High throughput density functional investigations of the stability, electronic structure and thermoelectric properties of binary silicides
journal, January 2012

  • Opahle, Ingo; Madsen, Georg K. H.; Drautz, Ralf
  • Physical Chemistry Chemical Physics, Vol. 14, Issue 47
  • DOI: 10.1039/c2cp41826f