Materials for Thermoelectric Applications Jorge O. Sofo Department of Physics, Department of Materials Science and Engineering, and Materials Research.

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The Conductivity of Doped Semiconductors

Presentation transcript:

Materials for Thermoelectric Applications Jorge O. Sofo Department of Physics, Department of Materials Science and Engineering, and Materials Research Institute Penn State

Thermoelectricians at work

Conductivity 101 Drude et al. k-q q k

kxkx kyky Conductivity 101

Transport distribution

“The best thermoelectric,” G. D. Mahan and J. O. Sofo Proc. Nat. Acad. Sci. USA, 93, 7436 (1996)

The “Best” Thermoelectric

Exciting Conductivity First Born Approximation Acoustic phonons Optical phonons (polar, non-polar) Ionized impurities Inter-valley scattering … C. Ambrosch-Draxl and J. O. Sofo Linear optical properties of solids within the full-potential linearized augmented planewave method Comp. Phys. Commun. 175, 1-14 (2006)

Careful… Doping: rigid band Gap problem Temperature dependence of the electronic structure. Alloys. Single site approximations do not work. Many k-points

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, (2003) Bi 2 Te 3

Bismuth

Why is Bi so good?

Bi vs. Bi 2 Te 3 Improved thermoelectric devices using bismuth alloys T. Thonhauser, T. J. Scheidemantel, J. O. Sofo, Appl. Phys. Lett. 85, 588 (2004)

Is there any hope?

Courtesy of Georg Madsen A Program by Georg Madsen and David Singh

Courtesy of Georg Madsen

Georg Madsen’s

Opals Different scattering for phonons and electrons. Work done for Allied Signal Corp. Not an alternative… 

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…