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:
-
[3];
[2]
- Jilin Univ., Changchun (China); Univ. of Missouri-Columbia, Columbia, MO (United States)
- Univ. of Missouri-Columbia, Columbia, MO (United States)
- 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)
- 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. https://doi.org/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. https://doi.org/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 = {Mon May 21 00:00:00 EDT 2018},
month = {Mon May 21 00:00:00 EDT 2018}
}
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Figures / Tables:
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).
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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
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
Dynamical, dielectric, and elastic properties of GeTe investigated with first-principles density functional theory
journal, November 2008
- Shaltaf, R.; Durgun, E.; Raty, J. -Y.
- Physical Review B, Vol. 78, Issue 20
Rationally Designing High-Performance Bulk Thermoelectric Materials
journal, August 2016
- Tan, Gangjian; Zhao, Li-Dong; Kanatzidis, Mercouri G.
- Chemical Reviews, Vol. 116, Issue 19
Optical properties of PbTe and PbSe
journal, February 2012
- Ekuma, Chinedu E.; Singh, David J.; Moreno, J.
- Physical Review B, Vol. 85, Issue 8
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
Merits and limits of the modified Becke-Johnson exchange potential
journal, May 2011
- Koller, David; Tran, Fabien; Blaha, Peter
- Physical Review B, Vol. 83, Issue 19
Doping-dependent thermopower of PbTe from Boltzmann transport calculations
journal, May 2010
- Singh, David J.
- Physical Review B, Vol. 81, Issue 19
Thermoelectric figure of merit of the system (GeTe)1−x(AgSbTe2)x
journal, May 1984
- Placheova, S. K.
- Physica Status Solidi (a), Vol. 83, Issue 1
Resonant bonding leads to low lattice thermal conductivity
journal, April 2014
- Lee, Sangyeop; Esfarjani, Keivan; Luo, Tengfei
- Nature Communications, Vol. 5, Issue 1
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
Optical properties of cubic and rhombohedral GeTe
journal, May 2013
- Singh, David J.
- Journal of Applied Physics, Vol. 113, Issue 20
Relativistic Band Structure and Electronic Properties of SnTe, GeTe, and PbTe
journal, April 1969
- Tung, Y. W.; Cohen, Marvin L.
- Physical Review, Vol. 180, Issue 3
Nature of the defects in germanium telluride
journal, March 1967
- Damon, D. H.; Lubell, M. S.; Mazelsky, R.
- Journal of Physics and Chemistry of Solids, Vol. 28, Issue 3
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
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
Effects of Ge substitution in GeTe by Ag or Sb on the Seebeck coefficient and carrier concentration derived from NMR
journal, January 2016
- Levin, E. M.
- Physical Review B, Vol. 93, Issue 4
Band Engineering of Thermoelectric Materials
journal, October 2012
- Pei, Yanzhong; Wang, Heng; Snyder, G. J.
- Advanced Materials, Vol. 24, Issue 46
THERMOPOWER OF SnTe FROM BOLTZMANN TRANSPORT CALCULATIONS
journal, December 2010
- Singh, David J.
- Functional Materials Letters, Vol. 03, Issue 04
Electronic structure of intrinsic defects in crystalline germanium telluride
journal, January 2006
- Edwards, Arthur; Pineda, Andrew; Schultz, Peter
- Physical Review B, Vol. 73, Issue 4
Thermoelectric Performance and High-Temperature Creep Behavior of GeTe-Based Thermoelectric Materials
journal, February 2011
- Zhang, Lili; Wang, Wei; Ren, Baoguo
- Journal of Electronic Materials, Vol. 40, Issue 5
Convergence of Conduction Bands as a Means of Enhancing Thermoelectric Performance of -Type Solid Solutions
journal, April 2012
- Liu, Wei; Tan, Xiaojian; Yin, Kang
- Physical Review Letters, Vol. 108, Issue 16
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
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
Thermoelectric Cooling and Power Generation
journal, July 1999
- DiSalvo, F. J.
- Science, Vol. 285, Issue 5428, p. 703-706
BoltzTraP. A code for calculating band-structure dependent quantities
journal, July 2006
- Madsen, Georg K. H.; Singh, David J.
- Computer Physics Communications, Vol. 175, Issue 1
Erratum: Electronic fitness function for screening semiconductors as thermoelectric materials [Phys. Rev. Materials 1 , 065405 (2017)]
journal, December 2017
- Xing, Guangzong; Sun, Jifeng; Li, Yuwei
- Physical Review Materials, Vol. 1, Issue 7
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
Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential
journal, June 2009
- Tran, Fabien; Blaha, Peter
- Physical Review Letters, Vol. 102, Issue 22
Calculated thermoelectric properties of La-filled skutterudites
journal, July 1997
- Singh, D. J.; Mazin, I. I.
- Physical Review B, Vol. 56, Issue 4
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
Band Structure of SnTe Studied by Photoemission Spectroscopy
journal, August 2010
- Littlewood, P. B.; Mihaila, B.; Schulze, R. K.
- Physical Review Letters, Vol. 105, Issue 8
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
Phase Change Materials
journal, August 2009
- Raoux, Simone
- Annual Review of Materials Research, Vol. 39, Issue 1
The crystal structure of IV-VI compounds. I. Classification and description
journal, September 1980
- Littlewood, P. B.
- Journal of Physics C: Solid State Physics, Vol. 13, Issue 26
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
Resonant bonding in crystalline phase-change materials
journal, July 2008
- Shportko, Kostiantyn; Kremers, Stephan; Woda, Michael
- Nature Materials, Vol. 7, Issue 8
Phonon Self-Energy and Origin of Anomalous Neutron Scattering Spectra in SnTe and PbTe Thermoelectrics
journal, April 2014
- Li, C. W.; Hellman, O.; Ma, J.
- Physical Review Letters, Vol. 112, Issue 17
Giant anharmonic phonon scattering in PbTe
journal, June 2011
- Delaire, O.; Ma, J.; Marty, K.
- Nature Materials, Vol. 10, Issue 8, p. 614-619
High Thermoelectric Performance and Enhanced Mechanical Stability of p -type Ge 1– x Sb x Te
journal, October 2015
- Perumal, Suresh; Roychowdhury, Subhajit; Negi, Devendra S.
- Chemistry of Materials, Vol. 27, Issue 20
Thermodynamic properties of PbTe, PbSe, and PbS: First-principles study
journal, July 2009
- Zhang, Yi; Ke, Xuezhi; Chen, Changfeng
- Physical Review B, Vol. 80, Issue 2
Compromise and Synergy in High-Efficiency Thermoelectric Materials
journal, March 2017
- Zhu, Tiejun; Liu, Yintu; Fu, Chenguang
- Advanced Materials, Vol. 29, Issue 14
Synthesis and thermoelectric properties of the (GeTe)1-x(PbTe)x alloys
journal, February 2011
- Li, S. P.; Li, J. Q.; Wang, Q. B.
- Solid State Sciences, Vol. 13, Issue 2
Perspectives on thermoelectrics: from fundamentals to device applications
journal, January 2012
- Zebarjadi, M.; Esfarjani, K.; Dresselhaus, M. S.
- Energy Environ. Sci., Vol. 5, Issue 1, p. 5147-5162
Benefits of Carrier-Pocket Anisotropy to Thermoelectric Performance: The Case of -Type
journal, June 2015
- Parker, David S.; May, Andrew F.; Singh, David J.
- Physical Review Applied, Vol. 3, Issue 6
Thermoelectric properties of AgGaTe and related chalcopyrite structure materials
journal, March 2012
- Parker, David; Singh, David J.
- Physical Review B, Vol. 85, Issue 12
Materials for thermoelectric energy conversion
journal, April 1988
- Wood, C
- Reports on Progress in Physics, Vol. 51, Issue 4, p. 459-539
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
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
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
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
Influence of band structure on the large thermoelectric performance of lanthanum telluride
journal, April 2009
- May, Andrew F.; Singh, David J.; Snyder, G. Jeffrey
- Physical Review B, Vol. 79, Issue 15
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
Realizing the High Thermoelectric Performance of GeTe by Sb-Doping and Se-Alloying
journal, December 2016
- Li, Juan; Zhang, Xinyue; Lin, Siqi
- Chemistry of Materials, Vol. 29, Issue 2
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
Quasiparticle self-consistent GW calculations for PbS, PbSe, and PbTe: Band structure and pressure coefficients
journal, June 2010
- Svane, A.; Christensen, N. E.; Cardona, M.
- Physical Review B, Vol. 81, Issue 24
On the tuning of electrical and thermal transport in thermoelectrics: an integrated theory–experiment perspective
journal, February 2016
- Yang, Jiong; Xi, Lili; Qiu, Wujie
- npj Computational Materials, Vol. 2, Issue 1
The continuous rhombohedral-gubic transformation in GeTe-SnTe alloys
journal, May 1963
- Bierly, J. N.; Muldawer, L.; Beckman, O.
- Acta Metallurgica, Vol. 11, Issue 5
A Comparison Between the Mechanical and Thermoelectric Properties of Three Highly Efficient p-Type GeTe-Rich Compositions: TAGS-80, TAGS-85, and 3% Bi2Te3-Doped Ge0.87Pb0.13Te
journal, November 2012
- Davidow, Joseph; Gelbstein, Yaniv
- Journal of Electronic Materials, Vol. 42, Issue 7
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
Electronic and optical properties of SnTe and GeTe
journal, August 2002
- Okoye, C. M. I.
- Journal of Physics: Condensed Matter, Vol. 14, Issue 36
Electronic fitness function for screening semiconductors as thermoelectric materials
journal, November 2017
- Xing, Guangzong; Sun, Jifeng; Li, Yuwei
- Physical Review Materials, Vol. 1, Issue 6
Electronic structure calculations of solids using the WIEN2k package for material sciences
journal, August 2002
- Schwarz, K.; Blaha, P.; Madsen, G. K. H.
- Computer Physics Communications, Vol. 147, Issue 1-2
Thermoelectric properties of AgGaTe$_2$ and related chalcopyrite structure materials
text, January 2012
- Parker, David; Singh, David J.
- arXiv
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journal, January 2019
- Huang, H. H.; Fan, Xiaofeng; Singh, David J.
- Journal of Materials Chemistry C, Vol. 7, Issue 34
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journal, August 2019
- Askarpour, Vahid; Maassen, Jesse
- Physical Review B, Vol. 100, Issue 7
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journal, February 2019
- Chumakov, Yurii M.; Mintaş, Mehmet Fatih; Amiraslanov, Imameddin R.
- physica status solidi (a), Vol. 216, Issue 15
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