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Calculations of thermoelectric properties: Mg2Si under uniaxial [110] strains versus (110)-oriented thin film

Hilal Balout 1 Pascal Boulet 1 Marie-Christine Record 2
1 MADIREL - Matériaux divisés, interfaces, réactivité, électrochimie
2 IM2NP - Institut des Matériaux, de Microélectronique et des Nanosciences de Provence
Abstract : Investigations of the electronic properties and transport properties of Mg2Si under uniaxial [110] strain have been performed by using first-principle density-functional and Boltzmann's transport theories. The effect of compressive and tensile uniaxial strains has been studied by changing the. angle of the conventional cell from +/- 1 degrees to +/- 4 degrees. We show that, the Seebeck property of the constrained bulk lattice at high temperature, when plotted with respect to the charge carrier concentrations, is similar to that of the (110) thin film at low temperature. This behaviour is evidenced when superimposing the Seebeck coefficient curves of both materials by shifting down the S curve of the constrained structure by about 150 K with respect to the temperature.
Keywords : BAND-STRUCTURE SEMICONDUCTORS 1ST-PRINCIPLES DEFORMATION TRANSPORT LATTICE
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https://hal-amu.archives-ouvertes.fr/hal-01416716
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Submitted on : Wednesday, December 14, 2016 - 5:25:22 PM
Last modification on : Friday, December 20, 2019 - 2:04:03 PM

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UNIV-AMU | CNRS | INC-CNRS | MADIREL | IM2NP | UNIV-TLN

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Hilal Balout, Pascal Boulet, Marie-Christine Record. Calculations of thermoelectric properties: Mg2Si under uniaxial [110] strains versus (110)-oriented thin film. European Physical Journal B: Condensed Matter and Complex Systems, Springer-Verlag, 2015, 88 (8), ⟨10.1140/epjb/e2015-60161-y⟩. ⟨hal-01416716⟩

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