Research PaperNo Access

Structural, electronic and thermoelectric properties of PbS, PbSe and their ternary alloy PbSe $_{1 - x}$ $_{1 - x}$ S $_{x}$ $_{x}$

Asma Zair

Physics Department, Abou Bekr Belkaid, 22, Rue Abi Ayad Abdelkrim, Fg Pasteur B.P 119, Tlemcen 13000, Algeria

E-mail Address: asma.zair@univ-tlemcen.dz

E-mail Address: asmaazair1995@gmail.com

Corresponding author.

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Badr-Eddine Nabil Brahmi

Theoretical Physics Laboratory, 22, Rue Abi Ayad Abdelkrim, Fg Pasteur B.P 119, Tlemcen 13000, Algeria

E-mail Address: nbrahmi@gmail.com

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, and

Smaine Bekhechi

Theoretical Physics Laboratory, 22, Rue Abi Ayad Abdelkrim, Fg Pasteur B.P 119, Tlemcen 13000, Algeria

E-mail Address: sbekhechi@gmail.com

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https://doi.org/10.1142/S0129183123501309Cited by:1 (Source: Crossref)

Abstract

Solid-state thermoelectric devices offer the possibility of exploiting waste heat from engines and power plants and converting it into electrical energy. One of the greatest challenges in the development of thermoelectric material systems is to find new thermoelectric materials with high thermoelectric figures of merit ZT. In this work, the structural, electronic and thermoelectric properties of PbSe $_{1 - x}$ $_{1 - x}$ S $_{x}$ $_{x}$ ( $x = 0$ $x = 0$ , 0.25, 0.50, 0.75 and 1) semiconductors are investigated by applying density functional theory in a full potential linearized augmented plane wave method (FP-LAPW). Calculations of structural properties were completed using the generalized gradient approximation GGA of Perdew Burke and Ernzerhof PBE to get reliable lattice constant results with experimental values. The obtained electronic results show that the PbSe $_{1 - x}$ $_{1 - x}$ S $_{x}$ $_{x}$ material is a narrow band gap semiconductor. In addition, the thermoelectric properties are studied on the basis of the fully iterative solution of the Boltzmann transport equation. PbSe $_{1 - x}$ $_{1 - x}$ S $_{x}$ $_{x}$ had a high figure of merit indicating that our materials are promising candidates in thermoelectric applications.

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