Thermoelectric transport properties of silicon: Toward an ab initio approach

Zhao Wang, Shidong Wang, Sergey Obukhov, Nathalie Vast, Jelena Sjakste, Valery Tyuterev, Natalio Mingo

Research output: Contribution to journalArticlepeer-review

43 Citations (Scopus)


We have combined the Boltzmann transport equation with an ab initio approach to compute the thermoelectric coefficients of semiconductors. Electron-phonon, ionized impurity, and electron-plasmon scattering mechanisms have been taken into account. The electronic band structure and average intervalley deformation potentials for the electron-phonon coupling were obtained from the density functional theory. The linearized Boltzmann equation has then been solved numerically beyond the relaxation-time approximation. Our approach has been applied to crystalline silicon. We present results for the mobility, Seebeck coefficient, and electronic contribution to thermal conductivity as functions of the carrier concentration and temperature. The calculated coefficients are in good quantitative agreement with experimental results.

Original languageEnglish
Article number205208
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number20
Publication statusPublished - 23 May 2011
Externally publishedYes

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

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