Relativistic quasiparticle band structures of Mg2Si, Mg2Ge, and Mg2Sn: Consistent parameterization and prediction of Seebeck coefficients

Shi, Guangsha; Kioupakis, Emmanouil

doi:10.1063/1.5018186

Title: Relativistic quasiparticle band structures of Mg₂Si, Mg₂Ge, and Mg₂Sn: Consistent parameterization and prediction of Seebeck coefficients

Journal Article · Tue Feb 27 00:00:00 EST 2018 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.5018186· OSTI ID:1543853

^[1]; Kioupakis, Emmanouil ^[1]

Univ. of Michigan, Ann Arbor, MI (United States)

We apply density functional and many-body perturbation theory calculations to consistently determine and parameterize the relativistic quasiparticle band structures of Mg₂Si, Mg₂Ge, and Mg₂Sn, and predict the Seebeck coefficient as a function of doping and temperature. The quasiparticle band gaps, including spin-orbit coupling effects, are determined to be 0.728 eV, 0.555 eV, and 0.142 eV for Mg₂Si, Mg₂Ge, and Mg₂Sn, respectively. The inclusion of the semicore electrons of Mg, Ge, and Sn in the valence is found to be crucial for the accurate determination of the band gaps of Mg₂Ge and Mg₂Sn. We also developed a Luttinger-Kohn Hamiltonian and determined a set of band parameters to model the near-edge relativistic quasiparticle band structure consistently for all three compounds that can be applied for thermoelectric device simulations. Our calculated values for the Seebeck coefficient of all three compounds are in good agreement with the available experimental data for a broad range of temperatures and carrier concentrations. Our findings suggest that quasiparticle corrections are necessary for the accurate determination of Seebeck coefficients at high temperatures at which bipolar transport becomes important.

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Research Organization:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Univ. of California, Oakland, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1543853

Alternate ID(s):: OSTI ID: 1422857

Journal Information:: Journal of Applied Physics, Vol. 123, Issue 8; ISSN 0021-8979

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 11 works

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