A computational study of thermoelectric conversion in the PbSexTe1−x semiconductor alloys

M. Kaid Slimane; B. N. Brahmi; M. Bouchenaki; S. Bekhechi

doi:10.5488/cmp.28.43705

Authors

M. Kaid Slimane Theoretical Physics Laboratory, Faculty of Science, University Abou Bekr Belkaid, Tlemcen, Algeria https://orcid.org/0009-0000-1011-0025
B. N. Brahmi Theoretical Physics Laboratory, Faculty of Science, University Abou Bekr Belkaid, Tlemcen, Algeria https://orcid.org/0000-0003-4576-0241
M. Bouchenaki Theoretical Physics Laboratory, Faculty of Science, University Abou Bekr Belkaid, Tlemcen, Algeria https://orcid.org/0009-0009-9038-2092
S. Bekhechi Theoretical Physics Laboratory, Faculty of Science, University Abou Bekr Belkaid, Tlemcen, Algeria https://orcid.org/0000-0002-2599-8554

DOI:

https://doi.org/10.5488/cmp.28.43705

Keywords:

lead, DFT, semiconductor IV-VI, electronic properties, thermoelectric properties

Abstract

The present theoretical study focuses on the structural, electronic and thermoelectric properties of PbTe, PbSe and their ternary alloys PbSe_xTe_1−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 PbSe_xTe_1−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 PbSe_xTe_1−x compounds have reached a value of 2.55 for the figure of merit, which indicates that our material is a good thermoelectric candidate.

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