A computational study of thermoelectric conversion in the PbSe<i><sub>x</sub></i>Te<sub>1−<i>x</i></sub> semiconductor alloys

The present theoretical study focuses on the structural, electronic and thermoelectric properties of PbTe, PbSe and their ternary alloys PbSexTe1−x, using the density functional theory (DFT) by the full potential linearised augmented plane wave (FP-LAPW) method implemented in Wien2k code. Structural properties were performed by using the generalized gradient approximation of Perdew Burke and Ernzenhof (GGA-PBE) scheme. The results show that the calculated lattice parameters are in good agreement with theoretical data previously obtained. For electronic properties, we noticed that for all the compounds of PbSexTe1−x, we have a direct band gap in L point. For thermoelectric properties, we used BoltzTraP2 code and Gibbs2 code. Our results show that the PbSexTe1−x compounds have reached a value of 2.55 for the figure of merit, which indicates that our material is a good thermoelectric candidate.