Electronic and transport properties of Mg2Si under isotropic strains

Density functional theory and Boltzmann theory calculations of the electronic and thermoelectric properties of Mg2Si subjected to isotropic strains have been performed. The electrical conductivity, the Seebeck coefficient and the power factor have been evaluated at two temperatures (300 K and 900 K) and two charge carrier concentrations (10(18) cm(-3) and 1.2 x 10(20) cm(-3) electrons and holes). Up to 3% of both compressive and tensile strains have been applied to the material. From our results, we can highlight that a significant improvement of both the Seebeck coefficient (S) and the power factor (PF) is obtained at low temperature and moderate n-doping. The increase in S and PF amounts to 40% and 100%, respectively, compared to the unstrained Mg2Si. (C)2014 Elsevier Ltd. All rights reserved.