Thermal conductivity of bulk and nanowire Mg₂SixSn1–x alloys from first principles
Abstract
The lattice thermal conductivity (κ) of the thermoelectric materials, Mg₂Si, Mg₂Sn, and their alloys, are calculated for bulk and nanowires, without adjustable parameters. We find good agreement with bulk experimental results. For large nanowire diameters, size effects are stronger for the alloy than for the pure compounds. For example, in 200 nm diameter nanowires κ is lower than its bulk value by 30%, 20%, and 20% for Mg₂Si₀.₆Sn₀.₄, Mg₂Si, and Mg₂Sn, respectively. For nanowires less than 20 nm thick, the relative decrease surpasses 50%, and it becomes larger in the pure compounds than in the alloy. At room temperature, κ of Mg₂SixSn1–x is less sensitive to nanostructuring size effects than SixGe1–x, but more sensitive than PbTexSe1–x. This suggests that further improvement of Mg₂SixSn1–x as a nontoxic thermoelectric may be possible.
- Authors:
- Publication Date:
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1101852
- Resource Type:
- Publisher's Accepted Manuscript
- Journal Name:
- Physical Review. B, Condensed Matter and Materials Physics
- Additional Journal Information:
- Journal Name: Physical Review. B, Condensed Matter and Materials Physics Journal Volume: 86 Journal Issue: 17; Journal ID: ISSN 1098-0121
- Publisher:
- American Physical Society
- Country of Publication:
- United States
- Language:
- English
Citation Formats
Li, Wu, Lindsay, L., Broido, D. A., Stewart, Derek A., and Mingo, Natalio. Thermal conductivity of bulk and nanowire Mg₂SixSn1–x alloys from first principles. United States: N. p., 2012.
Web. doi:10.1103/PhysRevB.86.174307.
Li, Wu, Lindsay, L., Broido, D. A., Stewart, Derek A., & Mingo, Natalio. Thermal conductivity of bulk and nanowire Mg₂SixSn1–x alloys from first principles. United States. https://doi.org/10.1103/PhysRevB.86.174307
Li, Wu, Lindsay, L., Broido, D. A., Stewart, Derek A., and Mingo, Natalio. Thu .
"Thermal conductivity of bulk and nanowire Mg₂SixSn1–x alloys from first principles". United States. https://doi.org/10.1103/PhysRevB.86.174307.
@article{osti_1101852,
title = {Thermal conductivity of bulk and nanowire Mg₂SixSn1–x alloys from first principles},
author = {Li, Wu and Lindsay, L. and Broido, D. A. and Stewart, Derek A. and Mingo, Natalio},
abstractNote = {The lattice thermal conductivity (κ) of the thermoelectric materials, Mg₂Si, Mg₂Sn, and their alloys, are calculated for bulk and nanowires, without adjustable parameters. We find good agreement with bulk experimental results. For large nanowire diameters, size effects are stronger for the alloy than for the pure compounds. For example, in 200 nm diameter nanowires κ is lower than its bulk value by 30%, 20%, and 20% for Mg₂Si₀.₆Sn₀.₄, Mg₂Si, and Mg₂Sn, respectively. For nanowires less than 20 nm thick, the relative decrease surpasses 50%, and it becomes larger in the pure compounds than in the alloy. At room temperature, κ of Mg₂SixSn1–x is less sensitive to nanostructuring size effects than SixGe1–x, but more sensitive than PbTexSe1–x. This suggests that further improvement of Mg₂SixSn1–x as a nontoxic thermoelectric may be possible.},
doi = {10.1103/PhysRevB.86.174307},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 17,
volume = 86,
place = {United States},
year = {Thu Nov 29 00:00:00 EST 2012},
month = {Thu Nov 29 00:00:00 EST 2012}
}
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Works referenced in this record:
Role of Disorder and Anharmonicity in the Thermal Conductivity of Silicon-Germanium Alloys: A First-Principles Study
journal, January 2011
- Garg, Jivtesh; Bonini, Nicola; Kozinsky, Boris
- Physical Review Letters, Vol. 106, Issue 4
Intrinsic lattice thermal conductivity of semiconductors from first principles
journal, December 2007
- Broido, D. A.; Malorny, M.; Birner, G.
- Applied Physics Letters, Vol. 91, Issue 23
High figures of merit and natural nanostructures in Mg2Si0.4Sn0.6 based thermoelectric materials
journal, September 2008
- Zhang, Q.; He, J.; Zhu, T. J.
- Applied Physics Letters, Vol. 93, Issue 10
Isotope scattering of dispersive phonons in Ge
journal, January 1983
- Tamura, Shin-ichiro
- Physical Review B, Vol. 27, Issue 2
Thermal conductivity of diamond nanowires from first principles
journal, May 2012
- Li, Wu; Mingo, Natalio; Lindsay, L.
- Physical Review B, Vol. 85, Issue 19
Acoustic-phonon propagation in rectangular semiconductor nanowires with elastically dissimilar barriers
journal, September 2005
- Pokatilov, E. P.; Nika, D. L.; Balandin, A. A.
- Physical Review B, Vol. 72, Issue 11
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
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
Role of light and heavy embedded nanoparticles on the thermal conductivity of SiGe alloys
journal, September 2011
- Kundu, A.; Mingo, N.; Broido, D. A.
- Physical Review B, Vol. 84, Issue 12
Non-wetting crystal growth of Mg2Si by vertical Bridgman method and thermoelectric characteristics
journal, June 2007
- Akasaka, Masayasu; Iida, Tsutomu; Nemoto, Takashi
- Journal of Crystal Growth, Vol. 304, Issue 1
Lattice Thermal Conductivity of Disordered Semiconductor Alloys at High Temperatures
journal, September 1963
- Abeles, B.
- Physical Review, Vol. 131, Issue 5
Phonon transmission through defects in carbon nanotubes from first principles
journal, January 2008
- Mingo, N.; Stewart, D. A.; Broido, D. A.
- Physical Review B, Vol. 77, Issue 3
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009
- Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
- Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
Enhanced thermoelectric performance of rough silicon nanowires
journal, January 2008
- Hochbaum, Allon I.; Chen, Renkun; Delgado, Raul Diaz
- Nature, Vol. 451, Issue 7175, p. 163-167
The SIESTA method for ab initio order- N materials simulation
journal, March 2002
- Soler, José M.; Artacho, Emilio; Gale, Julian D.
- Journal of Physics: Condensed Matter, Vol. 14, Issue 11
Thermoelectric properties of Bi-doped Mg2Si semiconductors
journal, July 2005
- Tani, Jun-ichi; Kido, Hiroyasu
- Physica B: Condensed Matter, Vol. 364, Issue 1-4
Lattice dynamics of magnesium stannide at room temperature
journal, May 1970
- Kearney, R. J.; Worlton, T. G.; Schmunk, R. E.
- Journal of Physics and Chemistry of Solids, Vol. 31, Issue 5
Method to extract anharmonic force constants from first principles calculations
journal, April 2008
- Esfarjani, Keivan; Stokes, Harold T.
- Physical Review B, Vol. 77, Issue 14
Optical pump-and-probe measurement of the thermal conductivity of nitride thin films
journal, October 2002
- Daly, B. C.; Maris, H. J.; Nurmikko, A. V.
- Journal of Applied Physics, Vol. 92, Issue 7
Enhancement of the thermoelectric figure of merit of Si1−xGex quantum wires due to spatial confinement of acoustic phonons
journal, July 2000
- Khitun, A.; Balandin, A.; Wang, K. L.
- Physica E: Low-dimensional Systems and Nanostructures, Vol. 8, Issue 1
Improved thermoelectric properties of Mg2SixGeySn1−x−y nanoparticle-in-alloy materials
journal, May 2009
- Wang, S.; Mingo, N.
- Applied Physics Letters, Vol. 94, Issue 20
Phonon heat conduction in a semiconductor nanowire
journal, March 2001
- Zou, Jie; Balandin, Alexander
- Journal of Applied Physics, Vol. 89, Issue 5
Electronic properties of the Mg2Si thermoelectric material investigated by linear-response density-functional theory
journal, January 2011
- Boulet, P.; Verstraete, M. J.; Crocombette, J. -P.
- Computational Materials Science, Vol. 50, Issue 3
Diameter dependence of carbon nanotube thermal conductivity and extension to the graphene limit
journal, October 2010
- Lindsay, L.; Broido, D. A.; Mingo, Natalio
- Physical Review B, Vol. 82, Issue 16
Electronic and thermal transport properties of Mg2Sn crystals containing finely dispersed eutectic structures
journal, November 2010
- Chen, H. Y.; Savvides, N.; Dasgupta, T.
- physica status solidi (a), Vol. 207, Issue 11
Flexural phonons and thermal transport in multilayer graphene and graphite
journal, June 2011
- Lindsay, L.; Broido, D. A.; Mingo, Natalio
- Physical Review B, Vol. 83, Issue 23
Spectral Phonon Transport Properties of Silicon Based on Molecular Dynamics Simulations and Lattice Dynamics
journal, February 2008
- Henry, Asegun S.; Chen, Gang
- Journal of Computational and Theoretical Nanoscience, Vol. 5, Issue 2
Thermal conductivity of Mg2Si, Mg2Ge and Mg2Sn
journal, January 1972
- Martin, J. J.
- Journal of Physics and Chemistry of Solids, Vol. 33, Issue 5
Ab initio calculation of phonon dispersions in II-VI semiconductors
journal, February 1993
- Dal Corso, Andrea; Baroni, Stefano; Resta, Raffaele
- Physical Review B, Vol. 47, Issue 7
Lattice dynamics of Mg2Si and Mg2Ge compounds from first-principles calculations
journal, May 2008
- Tani, Jun-ichi; Kido, Hiroyasu
- Computational Materials Science, Vol. 42, Issue 3
Neutron scattering investigation of lattice dynamics and thermally induced disorder in the antifluorite Mg2Si
journal, September 1988
- Hutchings, M.
- Solid State Ionics, Vol. 28-30
Pseudopotentials that work: From H to Pu
journal, October 1982
- Bachelet, G. B.; Hamann, D. R.; Schlüter, M.
- Physical Review B, Vol. 26, Issue 8
Phonon conduction in PbSe, PbTe, and PbTe Se from first-principles calculations
journal, May 2012
- Tian, Zhiting; Garg, Jivtesh; Esfarjani, Keivan
- Physical Review B, Vol. 85, Issue 18
Ab initio theory of the lattice thermal conductivity in diamond
journal, September 2009
- Ward, A.; Broido, D. A.; Stewart, Derek A.
- Physical Review B, Vol. 80, Issue 12
First-principles study of phonon linewidths in noble metals
journal, August 2011
- Tang, Xiaoli; Fultz, B.
- Physical Review B, Vol. 84, Issue 5
Thermal Conductivity and Large Isotope Effect in GaN from First Principles
journal, August 2012
- Lindsay, L.; Broido, D. A.; Reinecke, T. L.
- Physical Review Letters, Vol. 109, Issue 9
Nanostructuring and thermoelectric properties of bulk N-type Mg2Si
journal, December 2009
- Yang, Meijun; Zhang, Lianmeng; Shen, Qiang
- Journal of Wuhan University of Technology-Mater. Sci. Ed., Vol. 24, Issue 6
Beyond the isotropic-model approximation in the theory of thermal conductivity
journal, April 1996
- Omini, M.; Sparavigna, A.
- Physical Review B, Vol. 53, Issue 14
Ab initio calculation of the linewidth of various phonon modes in germanium and silicon
journal, April 2003
- Deinzer, G.; Birner, G.; Strauch, D.
- Physical Review B, Vol. 67, Issue 14
Ab initio Determination of Structural and Dynamical Properties of Mg2Sn
conference, January 2007
- Duman, S.; Tütüncü, H. M.; Baǧci, S.
- SIXTH INTERNATIONAL CONFERENCE OF THE BALKAN PHYSICAL UNION, AIP Conference Proceedings
Defect and phase stability of solid solutions of Mg2X with an antifluorite structure: An ab initio study
journal, September 2012
- Viennois, Romain; Jund, Philippe; Colinet, Catherine
- Journal of Solid State Chemistry, Vol. 193
Temperature dependent elastic coefficients of Mg2X (X=Si, Ge, Sn, Pb) compounds from first-principles calculations
journal, May 2010
- Ganeshan, S.; Shang, S. L.; Wang, Y.
- Journal of Alloys and Compounds, Vol. 498, Issue 2