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| Main Authors: | , , , |
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| Format: | Preprint |
| Published: |
2025
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2505.18922 |
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| _version_ | 1866913857757249536 |
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| author | Syariati, Rifky Vora-ud, Athorn Ishii, Fumiyuki Seetawan, Tosawat |
| author_facet | Syariati, Rifky Vora-ud, Athorn Ishii, Fumiyuki Seetawan, Tosawat |
| contents | The thermoelectric figure of merit of the Heusler alloy TiFe$_{1.5}$Sb was investigated by first-principles calculations of lattice thermal conductivity. The electronic thermal conductivity, electrical conductivity, and Seebeck coefficient are calculated by semi-classical Boltzmann transport theory. TiFe$_{1.5}$Sb was found to be thermally and dynamically stable, as confirmed by its phonon dispersion. Additionally, the small phonon band gap between acoustic and optical modes enhances phonon scattering, leading to a low lattice thermal conductivity of 0.703 W/mK at 300 K. Our study also reveals that TiFe$_{1.5}$Sb is a non-magnetic semiconductor. Notably, it demonstrates a significant longitudinal thermoelectric effect, with a Seebeck coefficient of 359.4 $μ$V/K at 300 K. The combination of low lattice thermal conductivity and a high Seebeck coefficient results in a high thermoelectric figure of merit (ZT) of 0.88 and 0.91 at 300 K and 500 K, respectively. These findings highlight the considerable potential of TiFe$_{1.5}$Sb as a promising material for thermoelectric device applications. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2505_18922 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Ab Initio Prediction of Large Thermoelectric Effect in Distorted Heusler Alloy Ti-Fe-Sb Compound Syariati, Rifky Vora-ud, Athorn Ishii, Fumiyuki Seetawan, Tosawat Materials Science Computational Physics The thermoelectric figure of merit of the Heusler alloy TiFe$_{1.5}$Sb was investigated by first-principles calculations of lattice thermal conductivity. The electronic thermal conductivity, electrical conductivity, and Seebeck coefficient are calculated by semi-classical Boltzmann transport theory. TiFe$_{1.5}$Sb was found to be thermally and dynamically stable, as confirmed by its phonon dispersion. Additionally, the small phonon band gap between acoustic and optical modes enhances phonon scattering, leading to a low lattice thermal conductivity of 0.703 W/mK at 300 K. Our study also reveals that TiFe$_{1.5}$Sb is a non-magnetic semiconductor. Notably, it demonstrates a significant longitudinal thermoelectric effect, with a Seebeck coefficient of 359.4 $μ$V/K at 300 K. The combination of low lattice thermal conductivity and a high Seebeck coefficient results in a high thermoelectric figure of merit (ZT) of 0.88 and 0.91 at 300 K and 500 K, respectively. These findings highlight the considerable potential of TiFe$_{1.5}$Sb as a promising material for thermoelectric device applications. |
| title | Ab Initio Prediction of Large Thermoelectric Effect in Distorted Heusler Alloy Ti-Fe-Sb Compound |
| topic | Materials Science Computational Physics |
| url | https://arxiv.org/abs/2505.18922 |