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 journalArticle

29 Citations (Scopus)

Abstract

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
Volume83
Issue number20
DOIs
Publication statusPublished - 23 May 2011
Externally publishedYes

Fingerprint

Silicon
Transport properties
transport properties
Electrons
silicon
Boltzmann transport equation
electrons
Seebeck coefficient
Boltzmann equation
coefficients
Seebeck effect
electronics
Band structure
Relaxation time
Density functional theory
Carrier concentration
Thermal conductivity
thermal conductivity
relaxation time
Scattering

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

Cite this

Thermoelectric transport properties of silicon : Toward an ab initio approach. / Wang, Zhao; Wang, Shidong; Obukhov, Sergey; Vast, Nathalie; Sjakste, Jelena; Tyuterev, Valery; Mingo, Natalio.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 83, No. 20, 205208, 23.05.2011.

Research output: Contribution to journalArticle

Wang, Zhao ; Wang, Shidong ; Obukhov, Sergey ; Vast, Nathalie ; Sjakste, Jelena ; Tyuterev, Valery ; Mingo, Natalio. / Thermoelectric transport properties of silicon : Toward an ab initio approach. In: Physical Review B - Condensed Matter and Materials Physics. 2011 ; Vol. 83, No. 20.
@article{b9594feac37d42c7998b92b632575a69,
title = "Thermoelectric transport properties of silicon: Toward an ab initio approach",
abstract = "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.",
author = "Zhao Wang and Shidong Wang and Sergey Obukhov and Nathalie Vast and Jelena Sjakste and Valery Tyuterev and Natalio Mingo",
year = "2011",
month = "5",
day = "23",
doi = "10.1103/PhysRevB.83.205208",
language = "English",
volume = "83",
journal = "Physical Review B",
issn = "0163-1829",
publisher = "American Institute of Physics Publising LLC",
number = "20",

}

TY - JOUR

T1 - Thermoelectric transport properties of silicon

T2 - Toward an ab initio approach

AU - Wang, Zhao

AU - Wang, Shidong

AU - Obukhov, Sergey

AU - Vast, Nathalie

AU - Sjakste, Jelena

AU - Tyuterev, Valery

AU - Mingo, Natalio

PY - 2011/5/23

Y1 - 2011/5/23

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=79961105028&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=79961105028&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.83.205208

DO - 10.1103/PhysRevB.83.205208

M3 - Article

VL - 83

JO - Physical Review B

JF - Physical Review B

SN - 0163-1829

IS - 20

M1 - 205208

ER -