First-Principles Calculations of Thermoelectric Properties of Fe-Based Full- Heusler Fe2CuSi

Authors

Ai Nurlaela, Physic Education Departement, Syarif Hidayatullah State Islamic University Jakarta, Jl. Ir H. Juanda No.95, Cempaka Putih, Banten, 15412, Indonesia
Dwi Nanto, Physic Education Departement, Syarif Hidayatullah State Islamic University Jakarta, Jl. Ir H. Juanda No.95, Cempaka Putih, Banten, 15412, IndonesiaFollow
Anugrah Azhar, Department of Physics, Faculty of Science and Technology, Syarif Hidayatullah State Islamic University Jakarta, Jl. Ir H. Juanda No.95, Cempaka Putih, Banten, 15412, Indonesia
Elvan Yuniarti, Department of Physics, Faculty of Science and Technology, Syarif Hidayatullah State Islamic University Jakarta, Jl. Ir H. Juanda No.95, Cempaka Putih, Banten, 15412, Indonesia
Tony Kristiantoro, Research Centre for Electronics, National Research and Innovation Agency, Bandung 40135, Indonesia
Dedi Dedi, Research Centre for Electronics, National Research and Innovation Agency, Bandung 40135, Indonesia

Abstract

A first-principle study using density functional theory (DFT) and Boltzmann transport was conducted to evaluate the thermoelectric (TE) properties of an Fe-based full-Heusler alloy. The compound studied is Fe₂CuSi with a Cu₂MnAl-type structure. The electronic properties of Fe₂CuSi were obtained using DFT calculations by running the Quantum ESPRESSO (QE) package. By contrast, TE properties, including electron thermal conductivity, electric conductivity, and Seebeck coefficient, were computed using a semi-empirical Boltzmann transport model solved through the BoltzTraP software at 50–1,500 K temperature range. The spin-orbit coupling effect on these properties was also evaluated, demonstrating notable effects on the results. Multiple electronic bands crossing the Fermi level for both spin directions were confirmed by the density of state curve, indicating the metallic behavior of Fe₂CuSi. The magnitude of the figure of merit was determined by the Seebeck coefficient, electric conductivity, and electron thermal conductivity. In this study, the maximum dimensionless figure of merit was 0.027, reached at 1,000 K for the spin-down channel.

Recommended Citation

Nurlaela, Ai; Nanto, Dwi; Azhar, Anugrah; Yuniarti, Elvan; Kristiantoro, Tony; and Dedi, Dedi (2024) "First-Principles Calculations of Thermoelectric Properties of Fe-Based Full- Heusler Fe2CuSi," Makara Journal of Science: Vol. 28: Iss. 3, Article 6.
DOI: 10.7454/mss.v28i3.1469
Available at: https://scholarhub.ui.ac.id/science/vol28/iss3/6