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

Title: Thermoelectric properties of p-type cubic and rhombohedral GeTe

Abstract

Here, we investigate the electronic and thermoelectric properties of GeTe in both cubic and rhombohedral phases. We find that cubic GeTe has an electronic structure with a narrow band gap that is unfavorable at high temperature, where the cubic phase is normally stable. However, cubic GeTe has electronic features that may lead to p-type performance superior to the normal rhombohedral phase at lower temperature. This is explained in part by the combination of light and heavy band character that is very effective in obtaining high thermopower and conductivity. In addition, the valence band edge carrier pockets in cubic GeTe possess the largest anisotropy among cubic IV-VI analogs. These effects are stronger than the effect of band convergence in the rhombohedral structure. The results suggest further study of stabilized cubic GeTe as a thermoelectric.

Authors:
 [1];  [2];  [2]; ORCiD logo [3];  [3]; ORCiD logo [2]
  1. Jilin Univ., Changchun (China); Univ. of Missouri-Columbia, Columbia, MO (United States)
  2. Univ. of Missouri-Columbia, Columbia, MO (United States)
  3. Jilin Univ., Changchun (China)
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Solid-State Solar-Thermal Energy Conversion Center (S3TEC); Univ. of Missouri, Columbia, MO (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1439412
Alternate Identifier(s):
OSTI ID: 1438061
Grant/Contract Number:  
SC0001299
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 123; Journal Issue: 19; Journal ID: ISSN 0021-8979
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; Thermoelectrics

Citation Formats

Xing, Guangzong, Sun, Jifeng, Li, Yuwei, Fan, Xiaofeng, Zheng, Weitao, and Singh, David J. Thermoelectric properties of p-type cubic and rhombohedral GeTe. United States: N. p., 2018. Web. doi:10.1063/1.5025070.
Xing, Guangzong, Sun, Jifeng, Li, Yuwei, Fan, Xiaofeng, Zheng, Weitao, & Singh, David J. Thermoelectric properties of p-type cubic and rhombohedral GeTe. United States. doi:10.1063/1.5025070.
Xing, Guangzong, Sun, Jifeng, Li, Yuwei, Fan, Xiaofeng, Zheng, Weitao, and Singh, David J. Mon . "Thermoelectric properties of p-type cubic and rhombohedral GeTe". United States. doi:10.1063/1.5025070. https://www.osti.gov/servlets/purl/1439412.
@article{osti_1439412,
title = {Thermoelectric properties of p-type cubic and rhombohedral GeTe},
author = {Xing, Guangzong and Sun, Jifeng and Li, Yuwei and Fan, Xiaofeng and Zheng, Weitao and Singh, David J.},
abstractNote = {Here, we investigate the electronic and thermoelectric properties of GeTe in both cubic and rhombohedral phases. We find that cubic GeTe has an electronic structure with a narrow band gap that is unfavorable at high temperature, where the cubic phase is normally stable. However, cubic GeTe has electronic features that may lead to p-type performance superior to the normal rhombohedral phase at lower temperature. This is explained in part by the combination of light and heavy band character that is very effective in obtaining high thermopower and conductivity. In addition, the valence band edge carrier pockets in cubic GeTe possess the largest anisotropy among cubic IV-VI analogs. These effects are stronger than the effect of band convergence in the rhombohedral structure. The results suggest further study of stabilized cubic GeTe as a thermoelectric.},
doi = {10.1063/1.5025070},
journal = {Journal of Applied Physics},
number = 19,
volume = 123,
place = {United States},
year = {2018},
month = {5}
}

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

Citation Metrics:
Cited by: 1 work
Citation information provided by
Web of Science

Figures / Tables:

FIG. 1 FIG. 1: Calculated EFF (t) with respect to the carrier concentration of p-type cubic GeTe, rhombohedral GeTe, PbTe and SnTe at 600 K. Note that bipolar effect occurs below ∼1019 cm−3 for GeTe-c (shown in Fig. 4).

Save / Share:

Works referenced in this record:

Neutron diffraction study on the structural phase transition in GeTe
journal, April 1987

  • Chattopadhyay, T.; Boucherle, J. X.; vonSchnering, H. G.
  • Journal of Physics C: Solid State Physics, Vol. 20, Issue 10
  • DOI: 10.1088/0022-3719/20/10/012

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

Dynamical, dielectric, and elastic properties of GeTe investigated with first-principles density functional theory
journal, November 2008


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


Phase-change materials for rewriteable data storage
journal, November 2007

  • Wuttig, Matthias; Yamada, Noboru
  • Nature Materials, Vol. 6, Issue 11
  • DOI: 10.1038/nmat2009

Optical properties of PbTe and PbSe
journal, February 2012


Origin of the High Performance in GeTe-Based Thermoelectric Materials upon Bi 2 Te 3 Doping
journal, August 2014

  • Wu, Di; Zhao, Li-Dong; Hao, Shiqiang
  • Journal of the American Chemical Society, Vol. 136, Issue 32
  • DOI: 10.1021/ja504896a

Merits and limits of the modified Becke-Johnson exchange potential
journal, May 2011


Doping-dependent thermopower of PbTe from Boltzmann transport calculations
journal, May 2010


Thermoelectric figure of merit of the system (GeTe)1−x(AgSbTe2)x
journal, May 1984


Resonant bonding leads to low lattice thermal conductivity
journal, April 2014

  • Lee, Sangyeop; Esfarjani, Keivan; Luo, Tengfei
  • Nature Communications, Vol. 5, Issue 1
  • DOI: 10.1038/ncomms4525

Thermoelectric Figure of Merit of Some Compositions in the System (GeTe)1−x[(Ag2Te)1−y(Sb2Te3)y]x
journal, December 1991

  • Christakudis, G. Ch.; Plachkova, S. K.; Shelimova, L. E.
  • Physica Status Solidi (a), Vol. 128, Issue 2
  • DOI: 10.1002/pssa.2211280223

Optical properties of cubic and rhombohedral GeTe
journal, May 2013

  • Singh, David J.
  • Journal of Applied Physics, Vol. 113, Issue 20
  • DOI: 10.1063/1.4807638

Relativistic Band Structure and Electronic Properties of SnTe, GeTe, and PbTe
journal, April 1969


Nature of the defects in germanium telluride
journal, March 1967


Perspective: n-type oxide thermoelectrics via visual search strategies
journal, February 2016

  • Xing, Guangzong; Sun, Jifeng; Ong, Khuong P.
  • APL Materials, Vol. 4, Issue 5
  • DOI: 10.1063/1.4941711

Convergence of electronic bands for high performance bulk thermoelectrics
journal, May 2011

  • Pei, Yanzhong; Shi, Xiaoya; LaLonde, Aaron
  • Nature, Vol. 473, Issue 7345, p. 66-69
  • DOI: 10.1038/nature09996

Band Engineering of Thermoelectric Materials
journal, October 2012


THERMOPOWER OF SnTe FROM BOLTZMANN TRANSPORT CALCULATIONS
journal, December 2010


Electronic structure of intrinsic defects in crystalline germanium telluride
journal, January 2006


Thermoelectric Performance and High-Temperature Creep Behavior of GeTe-Based Thermoelectric Materials
journal, February 2011


Convergence of Conduction Bands as a Means of Enhancing Thermoelectric Performance of n -Type Mg 2 Si 1 x Sn x Solid Solutions
journal, April 2012


Thermoelectric Materials, Phenomena, and Applications: A Bird's Eye View
journal, March 2006

  • Tritt, Terry M.; Subramanian, M. A.
  • MRS Bulletin, Vol. 31, Issue 3
  • DOI: 10.1557/mrs2006.44

High thermoelectric performance in Te-free (Bi,Sb) 2 Se 3 via structural transition induced band convergence and chemical bond softening
journal, January 2016

  • Wang, Shanyu; Sun, Yongxing; Yang, Jiong
  • Energy & Environmental Science, Vol. 9, Issue 11
  • DOI: 10.1039/C6EE02674E

Thermoelectric Cooling and Power Generation
journal, July 1999


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


Erratum: Electronic fitness function for screening semiconductors as thermoelectric materials [Phys. Rev. Materials 1 , 065405 (2017)]
journal, December 2017


Thermoelectric Power of (GeTe)1−x(Bi2Te3)x Solid Solutions (0 ≦x ≦ 0.05) in the Temperature Interval 80 to 350 K
journal, January 1995

  • Christakudi, T. A.; Plachkova, S. K.; Christakudis, G. Ch.
  • Physica Status Solidi (a), Vol. 147, Issue 1
  • DOI: 10.1002/pssa.2211470122

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


Calculated thermoelectric properties of La-filled skutterudites
journal, July 1997


Electronic and thermal transport in GeTe: A versatile base for thermoelectric materials
journal, August 2013

  • Levin, E. M.; Besser, M. F.; Hanus, R.
  • Journal of Applied Physics, Vol. 114, Issue 8
  • DOI: 10.1063/1.4819222

Band Structure of SnTe Studied by Photoemission Spectroscopy
journal, August 2010


Thermoelectric properties of AMg 2 X 2 , AZn 2 Sb 2 (A = Ca, Sr, Ba; X = Sb, Bi), and Ba 2 ZnX 2 (X = Sb, Bi) Zintl compounds
journal, January 2017

  • Sun, Jifeng; Singh, David J.
  • Journal of Materials Chemistry A, Vol. 5, Issue 18
  • DOI: 10.1039/C6TA11234J

Phase Change Materials
journal, August 2009


The crystal structure of IV-VI compounds. I. Classification and description
journal, September 1980


Rapid‐phase transitions of GeTe‐Sb 2 Te 3 pseudobinary amorphous thin films for an optical disk memory
journal, March 1991

  • Yamada, Noboru; Ohno, Eiji; Nishiuchi, Kenichi
  • Journal of Applied Physics, Vol. 69, Issue 5
  • DOI: 10.1063/1.348620

Resonant bonding in crystalline phase-change materials
journal, July 2008

  • Shportko, Kostiantyn; Kremers, Stephan; Woda, Michael
  • Nature Materials, Vol. 7, Issue 8
  • DOI: 10.1038/nmat2226

Phonon Self-Energy and Origin of Anomalous Neutron Scattering Spectra in SnTe and PbTe Thermoelectrics
journal, April 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

High Thermoelectric Performance and Enhanced Mechanical Stability of p -type Ge 1– x Sb x Te
journal, October 2015


Thermodynamic properties of PbTe, PbSe, and PbS: First-principles study
journal, July 2009


Compromise and Synergy in High-Efficiency Thermoelectric Materials
journal, March 2017


Synthesis and thermoelectric properties of the (GeTe)1-x(PbTe)x alloys
journal, February 2011


Benefits of Carrier-Pocket Anisotropy to Thermoelectric Performance: The Case of p -Type AgBiSe 2
journal, June 2015


Thermoelectric properties of AgGaTe 2 and related chalcopyrite structure materials
journal, March 2012


Materials for thermoelectric energy conversion
journal, April 1988


Controlling Metallurgical Phase Separation Reactions of the Ge 0.87 Pb 0.13 Te Alloy for High Thermoelectric Performance
journal, March 2013

  • Gelbstein, Yaniv; Davidow, Joseph; Girard, Steven N.
  • Advanced Energy Materials, Vol. 3, Issue 6
  • DOI: 10.1002/aenm.201200970

Band engineering of high performance p-type FeNbSb based half-Heusler thermoelectric materials for figure of merit zT > 1
journal, January 2015

  • Fu, Chenguang; Zhu, Tiejun; Liu, Yintu
  • Energy & Environmental Science, Vol. 8, Issue 1
  • DOI: 10.1039/C4EE03042G

Effective mass and Fermi surface complexity factor from ab initio band structure calculations
journal, February 2017

  • Gibbs, Zachary M.; Ricci, Francesco; Li, Guodong
  • npj Computational Materials, Vol. 3, Issue 1
  • DOI: 10.1038/s41524-017-0013-3

Electronic origin of the high thermoelectric performance of GeTe among the p-type group IV monotellurides
journal, March 2017

  • Li, Juan; Chen, Zhiwei; Zhang, Xinyue
  • NPG Asia Materials, Vol. 9, Issue 3
  • DOI: 10.1038/am.2017.8

Influence of band structure on the large thermoelectric performance of lanthanum telluride
journal, April 2009


Bulk nanostructured thermoelectric materials: current research and future prospects
journal, January 2009

  • Minnich, A. J.; Dresselhaus, M. S.; Ren, Z. F.
  • Energy & Environmental Science, Vol. 2, Issue 5
  • DOI: 10.1039/b822664b

Realizing the High Thermoelectric Performance of GeTe by Sb-Doping and Se-Alloying
journal, December 2016


Highly Efficient Ge-Rich Ge x Pb1−x Te Thermoelectric Alloys
journal, December 2009

  • Gelbstein, Yaniv; Dado, Boaz; Ben-Yehuda, Ohad
  • Journal of Electronic Materials, Vol. 39, Issue 9
  • DOI: 10.1007/s11664-009-1012-z

Quasiparticle self-consistent GW calculations for PbS, PbSe, and PbTe: Band structure and pressure coefficients
journal, June 2010


On the tuning of electrical and thermal transport in thermoelectrics: an integrated theory–experiment perspective
journal, February 2016


The continuous rhombohedral-gubic transformation in GeTe-SnTe alloys
journal, May 1963


Importance of non-parabolic band effects in the thermoelectric properties of semiconductors
journal, November 2013

  • Chen, Xin; Parker, David; Singh, David J.
  • Scientific Reports, Vol. 3, Issue 1
  • DOI: 10.1038/srep03168

Electronic and optical properties of SnTe and GeTe
journal, August 2002


Electronic fitness function for screening semiconductors as thermoelectric materials
journal, November 2017


Electronic structure calculations of solids using the WIEN2k package for material sciences
journal, August 2002


    Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.