Computational Investigation of the Electronic and Thermoelectric Properties of Strained Bulk Mg2Si

The purpose of this work was to investigate, by numerical simulation, the effect of isotropic and anisotropic strain on the transport properties of Mg₂Si. Analysis of the effects of temperature and charge-carrier concentration on evolution of the energy gap and on the thermoelectric properties of strained Mg₂Si is also reported in this paper. Gap evolution is highly dependent on the type of strain applied to the structure. The Seebeck coefficient (S) and power factor (PF) are strongly modified; a gain of up to 40% can be obtained for S and up to 100% for PF under specific conditions of strain. In most cases the temperature corresponding to the maximum value of PF was found to shift downward under the effect of strain.