Enhancing Thermoelectric Performance of PbTe-Based Compounds by Substituting Elements: A First Principles Study

Elad Joseph, Yaron Amouyal

Research output: Contribution to journalArticlepeer-review


We investigate the influence of doping on the thermoelectric (TE) properties of PbTe-based compounds applying first principles calculations. Our approach combines a solution of the Boltzmann transport equation to obtain electronic properties with total energy calculations yielding lattice vibrational properties. We show that electrical conductivity increases from 2.71 × 104 S m−1 to 3 × 105 S m−1 at 700 K due to 6.3 at.% lanthanum doping, whereas the Seebeck coefficient decreases from 341.5 μV K−1 to −52.9 μV K−1, since La atoms act as electron donors. This trend is accompanied by monotonous reduction of thermal conductivity due to La doping at different levels, e.g., 6.3 at.% La doping significantly affects the elastic bulk properties, resulting in reduction of the average sound velocity from 1980 m s−1 for the pure PbTe-lattice to 1347 m s−1 for the La-doped PbTe lattice, thereby reducing lattice thermal conductivity by ca. 32% at 700 K. We compare the TE performance of different PbTe compounds doped with either La, Y, or Sc, indicating that La doping yields the highest power factor. We demonstrate how this method could be utilized for dopant selection oriented toward improving TE performance.

Original languageEnglish
Pages (from-to)1460-1468
Number of pages9
JournalJournal of Electronic Materials
Issue number6
StatePublished - 1 Jun 2015


  • PbTe compounds
  • Thermoelectric materials
  • density functional theory
  • first principles calculations
  • lattice dynamics

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Electrical and Electronic Engineering
  • Materials Chemistry


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