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Thermoelectrics : The search for better materials. Jorge O. Sofo Department of Physics, Department of Materials Science and Engineering, and Materials Research Institute Penn State. The basics. Abram F. Ioffe. The devices. The performance. T 1. T 2. The materials. p -type. n -type.

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Thermoelectrics the search for better materials

Thermoelectrics:The search for better materials

Jorge O. Sofo

Department of Physics,

Department of Materials Science and Engineering,


Materials Research Institute

Penn State

The basics
The basics

Abram F. Ioffe

The materials
The materials




Download Design and Discovery, Jet Propulsion Laboratory/California Institute of Technology, 1993.

Conductivity 101




Conductivity 101

Drude et al.

“The best thermoelectric,” G. D. Mahan and J. O. Sofo

Proc. Nat. Acad. Sci. USA, 93, 7436 (1996)

Limitations of the boltzman equation method
Limitations of the Boltzman Equation Method

  • Also known as the Kinetic Method because of the relation with classical kinetic theory

  • According to Kubo, Toda, and Hashitsume(1) cannot be applied when the mean free path is too short (e.g., amorphous semiconductors) or the frequency of the applied fields is too high.

  • However, it is very powerful and can be applied to non linear problems.

(1) R. Kubo, M. Toda, and N. Hashitsume, Statistical Physics II: Non-equilibrium Statistical Mechanics (Springer-Verlag, Berlin, 1991) p. 197

Using boltzman with ab initio
Using Boltzman with ab-initio

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)

  • First Born Approximation

  • Defect scattering

    • Crystal defects

    • Impurities

      • Neutral

      • Ionized

    • Alloy

  • Carrier-carrier scattering

  • Lattice scattering

    • Intravalley

      • Acoustic

        • Deformation potential

        • Piezoelectric

      • Optic

        • Non-polar

        • Polar

    • Intervalley

      • Acoustic

      • Optic

T. J. Scheidemantel, C. Ambrosch-Draxl, T. Thonhauser, J. V. Badding, and J. O. Sofo. “Transport Coefficients from First-principles Calculations.” Phys. Rev. B68, 125210 (2003)


Deformation potential calculations
Deformation Potential Calculations

Bardeen, J., and W. Shockley. “Deformation Potentials and Mobilities in Non-Polar Crystals.” Phys. Rev.80, 72–80 (1950).

Van de Walle, Chris G. “Band Lineups and Deformation Potentials in the Model-solid Theory.” Phys. Rev. B39, 1871–1883 (1989).

Wagner, J.-M., and F. Bechstedt. “Electronic and Phonon Deformation Potentials of GaN and AlN: Ab Initio Calculations Versus Experiment.” Phys. Status Solidi (b)234, 965–969 (2002)

Lazzeri, Michele, Claudio Attaccalite, LudgerWirtz, and Francesco Mauri. “Impact of the Electron-electron Correlation on Phonon Dispersion: Failure of LDA and GGA DFT Functionals in Graphene and Graphite.” Physical Review B 78, no. 8 (August 26, 2008): 081406.


  • Doping: rigid band

  • Gap problem

  • Temperature dependence of the electronic structure.

  • Alloys. Single site approximations do not work.

  • Many k-points

  • Correlated materials?

  • Connection with magnetism and topology?

Linear response theory kubo
Linear Response Theory (Kubo)

  • Valid only close to equilibrium

  • However

    • Does not need well defined energy “bands”

    • It is easy to incorporate most low energy excitations of the solid

    • Amenable to diagrammatic expansions and controlled approximations

    • Equivalent to the Boltzmann equation when both are valid.


  • 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.


  • Should we start the program of calculating all parameters from ab-initio?

  • What about an implementation based on the Kubo formula?

  • Where the “stochastization” will come from in a small periodic system? Remember that there should be an average somewhere to get irreversibility…