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Materials for Thermoelectric Applications
Jorge O. SofoDepartment of Physics,
Department of Materials Science and Engineering,and
Materials Research InstitutePenn State
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Thermoelectricians at work
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Thermoelectricians at work
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Conductivity 101
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“The best thermoelectric,” G. D. Mahan and J. O. SofoProc. Nat. Acad. Sci. USA, 93, 7436 (1996)
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The “Best” Thermoelectric
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Exciting Conductivity
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• Acoustic phonons
• Optical phonons (polar, non-polar)
• Ionized impurities
• Inter-valley scattering
• …
C. Ambrosch-Draxl and J. O. SofoLinear optical properties of solids within the full-potential linearized augmented planewave methodComp. Phys. Commun. 175, 1-14 (2006)
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Careful…
• Doping: rigid band• Gap problem• Temperature dependence of the electronic
structure.• Alloys. Single site approximations do not work.• Many k-points
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T. J. Scheidemantel, C. Ambrosch-Draxl, T. Thonhauser, J. V. Badding, and J. O. Sofo. “Transport Coefficients from First-principles Calculations.” Phys. Rev. B 68, 125210 (2003)
Bi2Te3
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Bismuth
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Why is Bi so good?
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Bi vs. Bi2Te3
Improved thermoelectric devices using bismuth alloysT. Thonhauser, T. J. Scheidemantel, J. O. Sofo, Appl. Phys. Lett. 85, 588 (2004)
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Is there any hope?
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Courtesy of Georg Madsen
A Program by Georg Madsen and David Singh
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Courtesy of Georg Madsen
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Georg Madsen’s
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Opals
• Different scattering for phonons and electrons.
• Work done for Allied Signal Corp.
• Not an alternative…
•
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Summary
• Tool to explore new compounds, pressure, “negative” pressure.
• Prediction of a new compound by G. Madsen.• Easy to expand adding new Scattering
Mechanisms• Limited to applications on “non-correlated”
semiconductors.• The search for the best material continues…
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