Effects of surface structure and Ag–Sb nanodots on electronic properties of PbTe (1 0 0) facets from first-principles calculations

Based on the DFT theory and first-principles calculations, we found that both the oscillatory relaxed surface geometry and Ag–Sb doping configuration exert prominent effects on the electronic properties and doping stability of an Ag–Sb co-doped PbTe (1 0 0) surface. Ag and Sb atoms tend to form Ag–Sb nanodots in the subsurface layers and the thermoelectric performance of PbTe may be improved through Ag–Sb doping into PbTe thin film due to the enhancement and distortion of the density of states near the Fermi level.