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[Formula: see text]S[Formula: see text] ([Formula: see text], 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[Formula: see text]S[Formula: see text] 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[Formula: see text]S[Formula: see text] had a high figure of merit indicating that our materials are promising candidates in thermoelectric applications.
The emerging need for new functional materials has recently been engaged in a large quest to predict the alternative green and low-cost energy industry. To this end, thermoelectric as well as spintronic applications remain challenging. In this study, we present, for the first time, a density functional calculation on the IrFeSi half-Heusler compound. The calculation gives a deep analysis of the stability within the calculation of phonon spectra and elastic constants as well as Gibbs energy. The electronic and magnetic properties show that the investigated compound is a half-metallic ferromagnetic material. We show that IrFeSi has an integer magnetic moment of 3[Formula: see text][Formula: see text] in good agreement with the Slater–Pauling (SP) rule. By means of the Boltzman theory, we find that the investigated compound exhibits an interesting thermoelectric performance at room temperature.
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