Theoretical Study on Thermoelectric Properties and Doping Regulation of Mg3X2 (X = As, Sb, Bi)

For searching both high-performances and better fits for near-room temperature thermoelectric materials, we here carried out a theoretical study on thermoelectric properties and doping regulation of Mg3X2 (X = As, Sb, Bi) by the combined method of first principle calculations and semi-classical Boltzmann theory. The thermoelectric properties of n-type Mg3As2, Mg3Sb2, and Mg3Bi2 were studied, and it was found that the dimensionless figures of merit, zT, are 2.58, 1.38, 0.34, and the p-type ones are 1.39, 0.64, 0.32, respectively. Furthermore, we calculated the lattice thermal conductivity of doped structures and screened out the structures with a relatively low formation energy to study the phonon dispersion and thermal conductivity in Mg3X2 (X = As, Sb, Bi). Finally, high thermoelectric zT and ultralow thermal conductivity of these doped structures was discussed.