Keywords: 
• Mg2Si /
• 应变 /
• 热电性能 /
• 第一性原理

Abstract: The electronic and thermoelectric properties of Mg2Si under hydrostatic pressures have been investigated using the first principles calculations with general potential linearized augmented plane-wave method and the semiclassical Boltzmann theory with the rigid band approach and the constant scattering time relaxation approximation. In this work, the hydrostatic pressure is simulated by applying equiaxial strain method for the cubic anti-fluorite structure of Mg2Si in space group F m3m. The strain values ranging from ?0.03 to 0.03 describe the compressive and tensile Processes under pressure. The band structure, electrical conductivity, Seebeck coe?cient and power factor have been calculated and analyzed in detail. From the band structure in Mg2Si one can see that the bottom of the conduction band shows significant changes under strains. Especially, when the strain is up to 0.02, there are two twofold-degeneracy states occurring at the center of the Brillouin zone. The top of the valence band shows a slight change due to the strain effect. For the unstrained structure, our calculated thermoelectric data are in accordance with other reports. Moreover, the results indicate that when the value of strain is up to 0.02, the transport properties get an optimal functioning of Mg2Si due to electron doping. At 300 K, the Seebeck coe?cient improves obviously and comes up to 126%. And the power factor is up to 47% (45%) at T = 300 K (700 K). Consequently, the thermoelectric properties can be improved through applying negative pressures to the Mg2Si crystal. For the case of hole doping, the transport parameters change obviously at a small strain value, and change gently at a high strain values. When the strain is up to 0.01, the Seebeck coe?cient reaches the maximum value 439 μV/K?1. But, the power factor only increases 0.9%—2%. Hence, we can conclude that the hydrostatic pressures have a slight influence on the thermoelectric properties of hole-doped materials.