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Nurlaela, Ai
Tadris Fisika, Fakultas Ilmu Tarbiyah Dan Keguruan, Universitas Islam Negeri Syarif Hidayatullah Jakarta
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Journal : Makara Journal of Science

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First-Principles Calculations of Thermoelectric Properties of Fe-Based Full- Heusler Fe2CuSi Nurlaela, Ai; Nanto, Dwi; Azhar, Anugrah; Yuniarti, Elvan; Kristiantoro, Tony; Dedi, Dedi
Makara Journal of Science Vol. 28, No. 3
Publisher : UI Scholars Hub

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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.
Co-Authors Agus Yuniawan Isyanto Ahmad Fikri Alfarizki Ahmad Fikri Alfarizki Amelia Putri Wardhani Azhar, Anugrah Dedi Dedi Devi Solehat Dwi Nanto, Dwi Elvan Yuniarti Elvan Yuniarti Ghani Fauzan Fasna Ghani Fauzan Fasna Halimatul Zahra Kurtubi Hertanti, Erina Ilham Adhya ISMAIL, AGUS YADI Meiliana Nurfitriani, Meiliana Mohammad Fahmi Nugraha, Mohammad Fahmi Muhammad Fajri Maulana Nabila Aprilia NUR FADILAH Rahmat Romadhon, Dzikri Ramadhan, Purwo Harris Saptari, Siti Ahmiatri Saptari, Sitti Ahmiatri Shinta Fitriyani Sholehat, Devi sri ayu andayani, sri ayu Tony Kristiantoro, Tony Usawatun Amalia Windi Anggraini Yanti Herlanti Yayan Hendrayana Yuniarti, Elvan