Thermoelectric transport properties of silicon: Toward an ab initio approach

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

Результат исследований: Материалы для журналаСтатья

37 Цитирования (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.

Язык оригиналаАнглийский
Номер статьи205208
ЖурналPhysical Review B - Condensed Matter and Materials Physics
Номер выпуска20
СостояниеОпубликовано - 23 мая 2011
Опубликовано для внешнего пользованияДа

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

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