Year: 2025
Type: article
Abstract: 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.
Source: Condensed Matter Physics
DOI: 10.5488/cmp.28.43705
Institution: University of Abou Bekr Belkaïd
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: diamond
Funder: University of Tlemcen
OpenAlex ID: W7116650396