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Pressure dependence of electronic structures and thermoelectric properties of$\mathrm{Mg_2Sn}$ are investigated by using a modified Becke and Johnson (mBJ)exchange potential, including spin-orbit coupling (SOC). The correspondingvalue of spin-orbit splitting at $\Gamma$ point is 0.47 eV, which is in goodagreement with the experimental value 0.48 eV. With the pressure increasing,the energy band gap first increases, and then decreases. In certain dopingrange, the power factor for n-type has the same trend with energy band gap,when the pressure increases. Calculated results show that the pressure can leadto significantly enhanced power factor in n-type doping below the criticalpressure, and the corresponding lattice thermal conductivity near the criticalpressure shows the relatively small value. These results make us believe thatthermoelectric properties of $\mathrm{Mg_2Sn}$ can be improved in n-type dopingby pressure.

Pressure enhanced thermoelectric properties in Mg2Sn