Strain engineering on thermoelectric performance of Mg2Si

In this work, we propose to boost the thermoelectric performance of bulk magnesium silicide using isotropic strain. The effect of strain on the electronic and thermoelectric properties of Mg2Si is analyzed using first principles calculations combined with semi-classical Boltzmann theory. The Seebeck coefficient, power factor and electrical conductivity are strongly modified with strain. The lattice thermal conductivity is also tuned with strain. However, the strain effect on the lattice thermal conductivity of Mg2Si has not yet been systematically studied. The effect of strain on lattice thermal conductivity, specific heat, phonon dispersion curves and phonon density of states of Mg2Si are studied for the first time in this paper. The lattice thermal conductivity of bulk Mg2Si is shown to decrease continuously when applied strain changes from compressive to tensile. The results obtained in this paper have great importance in the thermoelectric field.