Enhanced power factor and figure of merit through magnesium doping in Sb2Si2Te6

We report here a high thermoelectric performance in magnesium (Mg) doped Sb2Si2Te6. The substitution of Mg2+ for Sb3+ in Sb2Si2Te6 induces a synergetic effect on electrical transport performance, exciting multi-band carrier transport behavior, enhancing carrier concentration, and increasing the density of states effective mass. Such effects lead to the highest power factor of 10.95 μW cm−1 K−2 at 824 K for the Sb1.99Mg0.01Si2Te6, representing a ∼22 % increase compared to pristine Sb2Si2Te6. In addition, Mg doping induces MgSb− point defects phonon scattering, resulting in a low thermal conductivity of ∼0.52 W m−1 K−1 at 824 K. The simultaneous optimization of the power factor and thermal conductivity in Sb1.99Mg0.01Si2Te6 leads to a peak ZT of ∼1.15 at 824 K and an average ZT of ∼0.68 (400−824 K), showing its potential for power generator at medium temperature.