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All Journal Science and Technology Indonesia Makara Journal of Science
Tony Kristiantoro, Tony
Pusat Penelitian Elektronika dan Telekomunikasi - LIPI
Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Environmental Science Materials Science & Nanotechnology Physics

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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.
Significant Reduction in Lattice Thermal Conductivity of (PbTe)0.95 - (PbS)0.05 Thermoelectric Materials Through Liquid Silicon Quenching Ginting, Dianta; Nurlela, Ai; Nanto, Dwi; Mashadi; Sudiro, Toto; Kristiantoro, Tony; Rhye, Jong-Soo
Science and Technology Indonesia Vol. 10 No. 4 (2025): October
Publisher : Research Center of Inorganic Materials and Coordination Complexes, FMIPA Universitas Sriwijaya

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.26554/sti.2025.10.4.1087-1095

Abstract

Thermoelectric materials are game-changers, that have the ability to transform waste heat into electrical energy, making them a potential renewable energy solution to reduce reliance on fossil fuels. The standard metric for evaluating thermoelectric materials is the dimensionless figure of merit, ZT, which is markedly influenced by lattice thermal conductivity (ĸl ). Higher thermal transport through the lattice lowers the ZT value, reducing the material’s efficiency. Therefore, finding ways to decrease ????l is critical for boosting thermoelectric performance. In our research, we explored an innovative approach by applying a quenching technique using liquid silicon to reduce thermal conductivity (ĸT ) due to lattice vibrations. We compared the lattice conductivity (ĸl ) of materials with and without this liquid silicon quenching process. The results were striking: at 300 K, quenching lowers the lattice thermal conductivity by about 40.1 %, and at 800 K, it is still reduced by roughly 24.7%compared with pristine PbTe. Even more impressive, when compared to non-quenched (PbTe)0.95 − (PbS)0.05 alloys, at 300 K, the silicon-quenched sample attains an additional ĸl reduction of roughly 16.1 %, while at 800 K the extra decrease is about 13.0%. These findings highlight that liquid silicon quenching is a highly effective method for lowering ĸl of PbTe thermoelectric materials. This approach paves the way for developing next-generation thermoelectric materials that are more efficient, particularly for eco-friendly waste heat recovery applications. Our work opens new possibilities for sustainable energy innovation.
Co-Authors -, Dedi Azhar, Anugrah Dedi Dedi Dianta Ginting Dwi Nanto, Dwi Mashadi Mulyadi, Dadang Nanang Sudrajat, Nanang Novrita Idayanti Nurlaela, Ai Nurlela, Ai Rhye, Jong-Soo Septiani, Ardita Toto Sudiro Yuniarti, Elvan